# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_0307DDYK
_database_code_depnum_ccdc_archive 'CCDC 2375217'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C9 H6 N13 O3 Rb3'
_chemical_formula_moiety         ?
_chemical_formula_weight         600.68
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_vrf_PLAT420_mo_0307DDYK         
;PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: H atom position cannot be located accurately and precisely in water 
molecular
;
_vrf_STRVA01_mo_0307DDYK         
;PROBLEM: Flack test results are ambiguous.
RESPONSE: Inversion twinning of achiral crystals
;
_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.8905(17)
_cell_length_b                   21.852(5)
_cell_length_c                   12.298(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1851.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9642
_cell_measurement_theta_min      3.2505
_cell_measurement_theta_max      27.509
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            24051
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4248
_reflns_number_gt                4004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+1.1938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         4248
_refine_ls_number_parameters     273
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.449(18)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
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'
Rb Rb -0.9393 2.9676 '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'

_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_
_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
Rb1 Rb 0.67495(11) 0.67053(4) -0.03141(6) 0.0454(2) Uani 1 1 d . . . . .
Rb2 Rb 0.28835(9) 0.60072(3) 0.29770(6) 0.03466(19) Uani 1 1 d . . . . .
Rb3 Rb 0.31034(9) 0.97075(3) 0.50315(6) 0.0374(2) Uani 1 1 d . . . . .
N1 N 0.3671(15) 0.7253(5) 0.1303(8) 0.065(2) Uani 1 1 d . . . . .
N2 N 0.4195(12) 0.8005(3) 0.2792(7) 0.0531(18) Uani 1 1 d . . . . .
N3 N 0.4588(12) 0.8284(4) 0.4542(6) 0.0488(17) Uani 1 1 d . . . . .
N4 N 0.4410(11) 0.7222(4) 0.4059(6) 0.0465(16) Uani 1 1 d . . . . .
N5 N 0.4668(12) 0.6488(3) 0.5390(6) 0.0496(17) Uani 1 1 d . . . . .
N6 N 0.4784(10) 0.7522(3) 0.5883(6) 0.0401(14) Uani 1 1 d . . . . .
N7 N 0.4892(12) 0.8579(3) 0.6313(6) 0.0465(16) Uani 1 1 d . . . . .
N8 N 0.5012(15) 0.9902(4) 0.7623(9) 0.064(2) Uani 1 1 d . . . . .
N9 N 0.5185(12) 0.8814(3) 0.8147(7) 0.0513(17) Uani 1 1 d . . . . .
N10 N 0.5099(11) 0.7801(3) 0.7724(7) 0.0484(17) Uani 1 1 d . . . . .
N11 N 0.5005(11) 0.6780(3) 0.7266(7) 0.0474(16) Uani 1 1 d . . . . .
N12 N 0.4817(12) 0.5769(4) 0.6708(7) 0.0532(18) Uani 1 1 d . . . . .
N13 N 0.5096(15) 0.5419(4) 0.8580(8) 0.066(2) Uani 1 1 d . . . . .
C1 C 0.3978(14) 0.7586(4) 0.2045(7) 0.0487(19) Uani 1 1 d . . . . .
C2 C 0.4418(12) 0.7824(4) 0.3828(7) 0.0430(18) Uani 1 1 d . . . . .
C3 C 0.4746(12) 0.8145(4) 0.5576(7) 0.0404(17) Uani 1 1 d . . . . .
C4 C 0.4635(11) 0.7066(4) 0.5086(7) 0.0416(16) Uani 1 1 d . . . . .
C5 C 0.4847(12) 0.6363(4) 0.6469(7) 0.0440(18) Uani 1 1 d . . . . .
C6 C 0.4980(12) 0.7368(4) 0.6990(8) 0.0437(18) Uani 1 1 d . . . . .
C7 C 0.5062(12) 0.8382(4) 0.7384(8) 0.0443(19) Uani 1 1 d . . . . .
C8 C 0.5075(14) 0.9384(4) 0.7806(8) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.4982(14) 0.5609(4) 0.7735(8) 0.048(2) Uani 1 1 d . . . . .
O1 O 1.1667(19) 0.6237(7) 0.0365(13) 0.117(4) Uani 1 1 d D U . . .
H1A H 1.062(19) 0.609(7) 0.071(16) 0.164 Uiso 1 1 d D U . . .
H1B H 1.17(3) 0.6650(19) 0.03(2) 0.164 Uiso 1 1 d D U . . .
O2 O 0.6992(17) 0.5929(5) 0.2133(12) 0.102(3) Uani 1 1 d D U . . .
H2A H 0.75(2) 0.559(5) 0.183(14) 0.143 Uiso 1 1 d D U . . .
H2B H 0.585(14) 0.604(7) 0.185(14) 0.143 Uiso 1 1 d D U . . .
O3 O 0.7387(13) 0.9944(5) 0.5196(9) 0.093(3) Uani 1 1 d D . . . .
H3A H 0.851(10) 1.005(8) 0.554(12) 0.130 Uiso 1 1 d D U . . .
H3B H 0.636(12) 1.015(7) 0.545(12) 0.130 Uiso 1 1 d D U . . .


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
Rb1 N1 3.144(10) . ?
Rb1 N11 3.214(8) 1_554 ?
Rb1 N9 3.236(8) 3_564 ?
Rb1 N1 3.300(10) 3_565 ?
Rb1 N13 3.325(10) 1_554 ?
Rb1 O2 3.459(14) . ?
Rb1 N10 3.509(8) 3_564 ?
Rb1 N10 3.584(8) 1_554 ?
Rb1 C9 3.602(10) 1_554 ?
Rb1 C1 3.630(10) 3_565 ?
Rb1 O1 3.636(14) . ?
Rb1 C7 3.642(9) 3_564 ?
Rb2 O2 3.020(12) . ?
Rb2 N4 3.151(8) . ?
Rb2 N8 3.164(9) 4_544 ?
Rb2 N2 3.343(8) 3_465 ?
Rb2 N3 3.356(8) 3_465 ?
Rb2 O1 3.358(16) 1_455 ?
Rb2 N5 3.380(8) . ?
Rb2 O3 3.447(12) 3_465 ?
Rb2 N1 3.455(10) . ?
Rb2 N13 3.492(10) 2_664 ?
Rb2 C2 3.650(9) 3_465 ?
Rb2 C4 3.679(8) . ?
Rb3 O3 3.003(10) . ?
Rb3 N7 3.176(8) . ?
Rb3 N13 3.234(11) 4_554 ?
Rb3 N12 3.235(9) 3_465 ?
Rb3 N3 3.330(8) . ?
Rb3 N8 3.345(11) 2_674 ?
Rb3 O1 3.371(15) 4_655 ?
Rb3 N8 3.473(11) . ?
Rb3 N5 3.553(8) 3_465 ?
Rb3 C8 3.606(10) 2_674 ?
Rb3 C3 3.660(8) . ?
Rb3 C5 3.693(8) 3_465 ?
N1 C1 1.187(13) . ?
N2 C1 1.305(12) . ?
N2 C2 1.343(12) . ?
N3 C3 1.312(11) . ?
N3 C2 1.340(12) . ?
N4 C4 1.318(12) . ?
N4 C2 1.344(12) . ?
N5 C4 1.317(11) . ?
N5 C5 1.360(12) . ?
N6 C4 1.401(11) . ?
N6 C6 1.409(12) . ?
N6 C3 1.412(10) . ?
N7 C3 1.315(11) . ?
N7 C7 1.390(11) . ?
N8 C8 1.154(12) . ?
N9 C8 1.318(12) . ?
N9 C7 1.334(12) . ?
N10 C6 1.311(12) . ?
N10 C7 1.336(12) . ?
N11 C6 1.328(11) . ?
N11 C5 1.343(11) . ?
N12 C9 1.315(13) . ?
N12 C5 1.332(12) . ?
N13 C9 1.122(13) . ?

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
N1 Rb1 N11 108.3(2) . 1_554 ?
N1 Rb1 N9 175.4(2) . 3_564 ?
N11 Rb1 N9 75.5(2) 1_554 3_564 ?
N1 Rb1 N1 68.11(17) . 3_565 ?
N11 Rb1 N1 132.3(2) 1_554 3_565 ?
N9 Rb1 N1 107.5(2) 3_564 3_565 ?
N1 Rb1 N13 110.4(3) . 1_554 ?
N11 Rb1 N13 62.4(2) 1_554 1_554 ?
N9 Rb1 N13 73.4(2) 3_564 1_554 ?
N1 Rb1 N13 165.4(2) 3_565 1_554 ?
N1 Rb1 O2 70.7(3) . . ?
N11 Rb1 O2 148.1(2) 1_554 . ?
N9 Rb1 O2 107.6(2) 3_564 . ?
N1 Rb1 O2 78.1(3) 3_565 . ?
N13 Rb1 O2 87.6(3) 1_554 . ?
N1 Rb1 N10 139.6(2) . 3_564 ?
N11 Rb1 N10 66.03(19) 1_554 3_564 ?
N9 Rb1 N10 39.14(17) 3_564 3_564 ?
N1 Rb1 N10 86.5(2) 3_565 3_564 ?
N13 Rb1 N10 101.8(2) 1_554 3_564 ?
O2 Rb1 N10 135.8(2) . 3_564 ?
N1 Rb1 N10 87.6(2) . 1_554 ?
N11 Rb1 N10 39.10(19) 1_554 1_554 ?
N9 Rb1 N10 94.16(18) 3_564 1_554 ?
N1 Rb1 N10 94.1(2) 3_565 1_554 ?
N13 Rb1 N10 100.4(2) 1_554 1_554 ?
O2 Rb1 N10 158.2(2) . 1_554 ?
N10 Rb1 N10 62.65(13) 3_564 1_554 ?
N1 Rb1 C9 116.5(2) . 1_554 ?
N11 Rb1 C9 44.83(19) 1_554 1_554 ?
N9 Rb1 C9 68.0(2) 3_564 1_554 ?
N1 Rb1 C9 174.7(2) 3_565 1_554 ?
N13 Rb1 C9 18.1(2) 1_554 1_554 ?
O2 Rb1 C9 105.7(2) . 1_554 ?
N10 Rb1 C9 88.2(2) 3_564 1_554 ?
N10 Rb1 C9 83.61(18) 1_554 1_554 ?
N1 Rb1 C1 67.5(2) . 3_565 ?
N11 Rb1 C1 151.2(2) 1_554 3_565 ?
N9 Rb1 C1 107.9(2) 3_564 3_565 ?
N1 Rb1 C1 19.0(2) 3_565 3_565 ?
N13 Rb1 C1 146.4(2) 1_554 3_565 ?
O2 Rb1 C1 59.5(2) . 3_565 ?
N10 Rb1 C1 98.1(2) 3_564 3_565 ?
N10 Rb1 C1 112.78(19) 1_554 3_565 ?
C9 Rb1 C1 163.6(2) 1_554 3_565 ?
N1 Rb1 O1 126.2(3) . . ?
N11 Rb1 O1 125.1(3) 1_554 . ?
N9 Rb1 O1 49.8(3) 3_564 . ?
N1 Rb1 O1 71.5(3) 3_565 . ?
N13 Rb1 O1 100.1(3) 1_554 . ?
O2 Rb1 O1 67.5(3) . . ?
N10 Rb1 O1 68.4(3) 3_564 . ?
N10 Rb1 O1 129.7(3) 1_554 . ?
C9 Rb1 O1 106.3(3) 1_554 . ?
C1 Rb1 O1 62.8(3) 3_565 . ?
N1 Rb1 C7 159.2(2) . 3_564 ?
N11 Rb1 C7 61.1(2) 1_554 3_564 ?
N9 Rb1 C7 21.33(19) 3_564 3_564 ?
N1 Rb1 C7 104.7(2) 3_565 3_564 ?
N13 Rb1 C7 81.5(2) 1_554 3_564 ?
O2 Rb1 C7 128.4(2) . 3_564 ?
N10 Rb1 C7 21.44(19) 3_564 3_564 ?
N10 Rb1 C7 73.17(19) 1_554 3_564 ?
C9 Rb1 C7 70.1(2) 1_554 3_564 ?
C1 Rb1 C7 112.2(2) 3_565 3_564 ?
O1 Rb1 C7 65.2(3) . 3_564 ?
O2 Rb2 N4 83.1(3) . . ?
O2 Rb2 N8 120.1(3) . 4_544 ?
N4 Rb2 N8 155.8(2) . 4_544 ?
O2 Rb2 N2 136.5(3) . 3_465 ?
N4 Rb2 N2 74.82(19) . 3_465 ?
N8 Rb2 N2 90.3(2) 4_544 3_465 ?
O2 Rb2 N3 149.0(3) . 3_465 ?
N4 Rb2 N3 66.08(19) . 3_465 ?
N8 Rb2 N3 90.3(2) 4_544 3_465 ?
N2 Rb2 N3 39.3(2) 3_465 3_465 ?
O2 Rb2 O1 85.1(4) . 1_455 ?
N4 Rb2 O1 111.2(3) . 1_455 ?
N8 Rb2 O1 79.9(3) 4_544 1_455 ?
N2 Rb2 O1 69.4(3) 3_465 1_455 ?
N3 Rb2 O1 108.1(3) 3_465 1_455 ?
O2 Rb2 N5 88.7(3) . . ?
N4 Rb2 N5 41.04(19) . . ?
N8 Rb2 N5 126.0(2) 4_544 . ?
N2 Rb2 N5 97.8(2) 3_465 . ?
N3 Rb2 N5 66.4(2) 3_465 . ?
O1 Rb2 N5 152.2(3) 1_455 . ?
O2 Rb2 O3 109.3(3) . 3_465 ?
N4 Rb2 O3 101.9(2) . 3_465 ?
N8 Rb2 O3 65.5(2) 4_544 3_465 ?
N2 Rb2 O3 111.6(2) 3_465 3_465 ?
N3 Rb2 O3 76.0(2) 3_465 3_465 ?
O1 Rb2 O3 145.4(3) 1_455 3_465 ?
N5 Rb2 O3 61.9(2) . 3_465 ?
O2 Rb2 N1 72.1(3) . . ?
N4 Rb2 N1 62.3(2) . . ?
N8 Rb2 N1 128.2(2) 4_544 . ?
N2 Rb2 N1 64.5(2) 3_465 . ?
N3 Rb2 N1 94.8(2) 3_465 . ?
O1 Rb2 N1 49.6(3) 1_455 . ?
N5 Rb2 N1 102.8(2) . . ?
O3 Rb2 N1 164.2(2) 3_465 . ?
O2 Rb2 N13 69.4(3) . 2_664 ?
N4 Rb2 N13 121.9(2) . 2_664 ?
N8 Rb2 N13 66.4(2) 4_544 2_664 ?
N2 Rb2 N13 153.4(2) 3_465 2_664 ?
N3 Rb2 N13 124.1(2) 3_465 2_664 ?
O1 Rb2 N13 115.9(3) 1_455 2_664 ?
N5 Rb2 N13 86.9(2) . 2_664 ?
O3 Rb2 N13 48.2(2) 3_465 2_664 ?
N1 Rb2 N13 140.0(2) . 2_664 ?
O2 Rb2 C2 138.7(3) . 3_465 ?
N4 Rb2 C2 60.5(2) . 3_465 ?
N8 Rb2 C2 99.3(2) 4_544 3_465 ?
N2 Rb2 C2 21.57(19) 3_465 3_465 ?
N3 Rb2 C2 21.52(19) 3_465 3_465 ?
O1 Rb2 C2 90.4(3) 1_455 3_465 ?
N5 Rb2 C2 76.62(19) . 3_465 ?
O3 Rb2 C2 97.5(2) 3_465 3_465 ?
N1 Rb2 C2 73.9(2) . 3_465 ?
N13 Rb2 C2 145.5(2) 2_664 3_465 ?
O2 Rb2 C4 88.3(3) . . ?
N4 Rb2 C4 20.42(19) . . ?
N8 Rb2 C4 141.6(2) 4_544 . ?
N2 Rb2 C4 83.74(19) 3_465 . ?
N3 Rb2 C4 61.79(19) 3_465 . ?
O1 Rb2 C4 131.5(3) 1_455 . ?
N5 Rb2 C4 20.96(18) . . ?
O3 Rb2 C4 81.6(2) 3_465 . ?
N1 Rb2 C4 82.7(2) . . ?
N13 Rb2 C4 106.3(2) 2_664 . ?
C2 Rb2 C4 64.67(19) 3_465 . ?
O3 Rb3 N7 73.7(2) . . ?
O3 Rb3 N13 128.6(3) . 4_554 ?
N7 Rb3 N13 155.7(2) . 4_554 ?
O3 Rb3 N12 134.5(3) . 3_465 ?
N7 Rb3 N12 72.9(2) . 3_465 ?
N13 Rb3 N12 91.7(2) 4_554 3_465 ?
O3 Rb3 N3 82.6(3) . . ?
N7 Rb3 N3 40.96(19) . . ?
N13 Rb3 N3 124.0(2) 4_554 . ?
N12 Rb3 N3 91.7(2) 3_465 . ?
O3 Rb3 N8 68.6(3) . 2_674 ?
N7 Rb3 N8 119.2(2) . 2_674 ?
N13 Rb3 N8 69.7(2) 4_554 2_674 ?
N12 Rb3 N8 156.7(2) 3_465 2_674 ?
N3 Rb3 N8 87.7(2) . 2_674 ?
O3 Rb3 O1 77.0(3) . 4_655 ?
N7 Rb3 O1 133.7(3) . 4_655 ?
N13 Rb3 O1 67.8(3) 4_554 4_655 ?
N12 Rb3 O1 105.9(3) 3_465 4_655 ?
N3 Rb3 O1 159.0(3) . 4_655 ?
N8 Rb3 O1 80.6(3) 2_674 4_655 ?
O3 Rb3 N8 62.9(3) . . ?
N7 Rb3 N8 59.5(2) . . ?
N13 Rb3 N8 134.9(2) 4_554 . ?
N12 Rb3 N8 73.7(2) 3_465 . ?
N3 Rb3 N8 99.4(2) . . ?
N8 Rb3 N8 129.37(3) 2_674 . ?
O1 Rb3 N8 75.5(3) 4_655 . ?
O3 Rb3 N5 140.6(2) . 3_465 ?
N7 Rb3 N5 68.02(19) . 3_465 ?
N13 Rb3 N5 88.1(2) 4_554 3_465 ?
N12 Rb3 N5 38.5(2) 3_465 3_465 ?
N3 Rb3 N5 62.62(19) . 3_465 ?
N8 Rb3 N5 123.8(2) 2_674 3_465 ?
O1 Rb3 N5 138.2(3) 4_655 3_465 ?
N8 Rb3 N5 103.2(2) . 3_465 ?
O3 Rb3 C8 67.3(2) . 2_674 ?
N7 Rb3 C8 132.0(2) . 2_674 ?
N13 Rb3 C8 63.5(2) 4_554 2_674 ?
N12 Rb3 C8 154.8(2) 3_465 2_674 ?
N3 Rb3 C8 105.7(2) . 2_674 ?
N8 Rb3 C8 18.6(2) 2_674 2_674 ?
O1 Rb3 C8 62.0(3) 4_655 2_674 ?
N8 Rb3 C8 119.8(2) . 2_674 ?
N5 Rb3 C8 136.9(2) 3_465 2_674 ?
O3 Rb3 C3 81.0(2) . . ?
N7 Rb3 C3 20.67(19) . . ?
N13 Rb3 C3 139.5(2) 4_554 . ?
N12 Rb3 C3 78.4(2) 3_465 . ?
N3 Rb3 C3 20.96(18) . . ?
N8 Rb3 C3 106.3(2) 2_674 . ?
O1 Rb3 C3 152.7(3) 4_655 . ?
N8 Rb3 C3 80.15(19) . . ?
N5 Rb3 C3 59.81(18) 3_465 . ?
C8 Rb3 C3 123.0(2) 2_674 . ?
O3 Rb3 C5 132.4(2) . 3_465 ?
N7 Rb3 C5 60.39(19) . 3_465 ?
N13 Rb3 C5 98.9(2) 4_554 3_465 ?
N12 Rb3 C5 20.9(2) 3_465 3_465 ?
N3 Rb3 C5 71.4(2) . 3_465 ?
N8 Rb3 C5 145.2(2) 2_674 3_465 ?
O1 Rb3 C5 126.8(3) 4_655 3_465 ?
N8 Rb3 C5 82.4(2) . 3_465 ?
N5 Rb3 C5 21.53(19) 3_465 3_465 ?
C8 Rb3 C5 157.5(2) 2_674 3_465 ?
C3 Rb3 C5 60.59(18) . 3_465 ?
C1 N1 Rb1 126.8(8) . . ?
C1 N1 Rb1 96.4(7) . 3_465 ?
Rb1 N1 Rb1 98.7(3) . 3_465 ?
C1 N1 Rb2 93.0(7) . . ?
Rb1 N1 Rb2 100.6(3) . . ?
Rb1 N1 Rb2 147.1(3) 3_465 . ?
C1 N2 C2 118.3(8) . . ?
C1 N2 Rb2 126.0(6) . 3_565 ?
C2 N2 Rb2 92.2(5) . 3_565 ?
C3 N3 C2 117.9(8) . . ?
C3 N3 Rb3 93.8(5) . . ?
C2 N3 Rb3 142.5(6) . . ?
C3 N3 Rb2 127.4(6) . 3_565 ?
C2 N3 Rb2 91.7(5) . 3_565 ?
Rb3 N3 Rb2 83.12(17) . 3_565 ?
C4 N4 C2 117.1(8) . . ?
C4 N4 Rb2 103.0(5) . . ?
C2 N4 Rb2 137.4(6) . . ?
C4 N5 C5 118.1(8) . . ?
C4 N5 Rb2 92.4(5) . . ?
C5 N5 Rb2 145.8(6) . . ?
C4 N5 Rb3 133.0(6) . 3_565 ?
C5 N5 Rb3 85.0(5) . 3_565 ?
Rb2 N5 Rb3 84.54(17) . 3_565 ?
C4 N6 C6 120.8(7) . . ?
C4 N6 C3 119.8(7) . . ?
C6 N6 C3 119.3(7) . . ?
C3 N7 C7 115.9(8) . . ?
C3 N7 Rb3 100.9(5) . . ?
C7 N7 Rb3 138.0(6) . . ?
C8 N8 Rb2 138.2(8) . 4 ?
C8 N8 Rb3 93.6(7) . 2_675 ?
Rb2 N8 Rb3 85.9(2) 4 2_675 ?
C8 N8 Rb3 94.2(8) . . ?
Rb2 N8 Rb3 88.9(2) 4 . ?
Rb3 N8 Rb3 172.1(3) 2_675 . ?
C8 N9 C7 116.2(9) . . ?
C8 N9 Rb1 118.4(6) . 3_466 ?
C7 N9 Rb1 96.7(5) . 3_466 ?
C6 N10 C7 118.0(8) . . ?
C6 N10 Rb1 130.9(6) . 3_466 ?
C7 N10 Rb1 84.9(5) . 3_466 ?
C6 N10 Rb1 90.0(5) . 1_556 ?
C7 N10 Rb1 148.3(6) . 1_556 ?
Rb1 N10 Rb1 87.21(18) 3_466 1_556 ?
C6 N11 C5 117.9(8) . . ?
C6 N11 Rb1 106.9(6) . 1_556 ?
C5 N11 Rb1 132.2(6) . 1_556 ?
C9 N12 C5 118.0(9) . . ?
C9 N12 Rb3 117.8(6) . 3_565 ?
C5 N12 Rb3 99.3(6) . 3_565 ?
C9 N13 Rb3 129.9(9) . 4_545 ?
C9 N13 Rb1 95.1(7) . 1_556 ?
Rb3 N13 Rb1 114.5(3) 4_545 1_556 ?
C9 N13 Rb2 99.4(7) . 2_665 ?
Rb3 N13 Rb2 87.7(2) 4_545 2_665 ?
Rb1 N13 Rb2 134.8(3) 1_556 2_665 ?
N1 C1 N2 172.8(11) . . ?
N1 C1 Rb1 64.6(6) . 3_465 ?
N2 C1 Rb1 108.2(6) . 3_465 ?
N1 C1 Rb2 68.3(6) . . ?
N2 C1 Rb2 117.2(6) . . ?
Rb1 C1 Rb2 123.9(3) 3_465 . ?
N3 C2 N2 114.2(8) . . ?
N3 C2 N4 126.6(8) . . ?
N2 C2 N4 119.2(8) . . ?
N3 C2 Rb2 66.8(5) . 3_565 ?
N2 C2 Rb2 66.2(5) . 3_565 ?
N4 C2 Rb2 138.4(6) . 3_565 ?
N3 C3 N7 120.5(8) . . ?
N3 C3 N6 118.9(7) . . ?
N7 C3 N6 120.6(8) . . ?
N3 C3 Rb3 65.2(5) . . ?
N7 C3 Rb3 58.5(5) . . ?
N6 C3 Rb3 162.5(5) . . ?
N5 C4 N4 121.5(8) . . ?
N5 C4 N6 118.8(8) . . ?
N4 C4 N6 119.6(8) . . ?
N5 C4 Rb2 66.6(5) . . ?
N4 C4 Rb2 56.5(5) . . ?
N6 C4 Rb2 164.6(5) . . ?
N12 C5 N11 120.1(9) . . ?
N12 C5 N5 114.2(8) . . ?
N11 C5 N5 125.7(8) . . ?
N12 C5 Rb3 59.8(5) . 3_565 ?
N11 C5 Rb3 136.9(6) . 3_565 ?
N5 C5 Rb3 73.4(5) . 3_565 ?
N10 C6 N11 121.4(9) . . ?
N10 C6 N6 119.9(8) . . ?
N11 C6 N6 118.7(8) . . ?
N9 C7 N10 116.8(8) . . ?
N9 C7 N7 117.0(8) . . ?
N10 C7 N7 126.3(8) . . ?
N9 C7 Rb1 61.9(5) . 3_466 ?
N10 C7 Rb1 73.7(5) . 3_466 ?
N7 C7 Rb1 134.4(6) . 3_466 ?
N8 C8 N9 172.6(11) . . ?
N8 C8 Rb3 67.8(7) . 2_675 ?
N9 C8 Rb3 105.0(6) . 2_675 ?
N8 C8 Rb3 67.9(7) . . ?
N9 C8 Rb3 119.4(6) . . ?
Rb3 C8 Rb3 135.6(3) 2_675 . ?
N13 C9 N12 173.5(11) . . ?
N13 C9 Rb1 66.8(7) . 1_556 ?
N12 C9 Rb1 119.5(6) . 1_556 ?
Rb2 O1 Rb3 87.5(4) 1_655 4_644 ?
Rb2 O1 Rb1 119.6(4) 1_655 . ?
Rb3 O1 Rb1 107.1(4) 4_644 . ?
Rb2 O2 Rb1 103.1(3) . . ?
Rb3 O3 Rb2 86.6(3) . 3_565 ?

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
Rb1 N1 C1 Rb1 106.0(8) . . . 3_465 ?
Rb2 N1 C1 Rb1 -148.4(4) . . . 3_465 ?
Rb1 N1 C1 Rb2 -105.6(7) . . . . ?
Rb1 N1 C1 Rb2 148.4(4) 3_465 . . . ?
C2 N2 C1 Rb1 159.7(7) . . . 3_465 ?
Rb2 N2 C1 Rb1 -83.8(7) 3_565 . . 3_465 ?
C2 N2 C1 Rb2 13.8(11) . . . . ?
Rb2 N2 C1 Rb2 130.3(4) 3_565 . . . ?
C3 N3 C2 N2 177.8(8) . . . . ?
Rb3 N3 C2 N2 33.4(13) . . . . ?
Rb2 N3 C2 N2 -47.6(7) 3_565 . . . ?
C3 N3 C2 N4 -0.7(14) . . . . ?
Rb3 N3 C2 N4 -145.1(8) . . . . ?
Rb2 N3 C2 N4 134.0(9) 3_565 . . . ?
C3 N3 C2 Rb2 -134.7(9) . . . 3_565 ?
Rb3 N3 C2 Rb2 80.9(8) . . . 3_565 ?
C1 N2 C2 N3 -178.6(9) . . . . ?
Rb2 N2 C2 N3 47.8(7) 3_565 . . . ?
C1 N2 C2 N4 0.0(13) . . . . ?
Rb2 N2 C2 N4 -133.6(7) 3_565 . . . ?
C1 N2 C2 Rb2 133.5(9) . . . 3_565 ?
C4 N4 C2 N3 -1.6(14) . . . . ?
Rb2 N4 C2 N3 156.8(7) . . . . ?
C4 N4 C2 N2 180.0(7) . . . . ?
Rb2 N4 C2 N2 -21.6(13) . . . . ?
C4 N4 C2 Rb2 93.8(9) . . . 3_565 ?
Rb2 N4 C2 Rb2 -107.7(8) . . . 3_565 ?
C2 N3 C3 N7 -179.1(8) . . . . ?
Rb3 N3 C3 N7 -20.0(9) . . . . ?
Rb2 N3 C3 N7 64.3(10) 3_565 . . . ?
C2 N3 C3 N6 1.8(12) . . . . ?
Rb3 N3 C3 N6 160.9(6) . . . . ?
Rb2 N3 C3 N6 -114.8(7) 3_565 . . . ?
C2 N3 C3 Rb3 -159.2(9) . . . . ?
Rb2 N3 C3 Rb3 84.3(5) 3_565 . . . ?
C7 N7 C3 N3 -179.7(8) . . . . ?
Rb3 N7 C3 N3 21.3(9) . . . . ?
C7 N7 C3 N6 -0.6(12) . . . . ?
Rb3 N7 C3 N6 -159.6(6) . . . . ?
C7 N7 C3 Rb3 159.0(9) . . . . ?
C4 N6 C3 N3 -0.6(12) . . . . ?
C6 N6 C3 N3 179.1(8) . . . . ?
C4 N6 C3 N7 -179.7(8) . . . . ?
C6 N6 C3 N7 0.0(11) . . . . ?
C4 N6 C3 Rb3 98.6(19) . . . . ?
C6 N6 C3 Rb3 -82(2) . . . . ?
C5 N5 C4 N4 -178.1(8) . . . . ?
Rb2 N5 C4 N4 -14.1(8) . . . . ?
Rb3 N5 C4 N4 70.7(10) 3_565 . . . ?
C5 N5 C4 N6 0.0(12) . . . . ?
Rb2 N5 C4 N6 163.9(6) . . . . ?
Rb3 N5 C4 N6 -111.2(8) 3_565 . . . ?
C5 N5 C4 Rb2 -163.9(9) . . . . ?
Rb3 N5 C4 Rb2 84.8(6) 3_565 . . . ?
C2 N4 C4 N5 -179.2(8) . . . . ?
Rb2 N4 C4 N5 15.5(9) . . . . ?
C2 N4 C4 N6 2.7(12) . . . . ?
Rb2 N4 C4 N6 -162.5(6) . . . . ?
C2 N4 C4 Rb2 165.2(9) . . . . ?
C6 N6 C4 N5 0.4(12) . . . . ?
C3 N6 C4 N5 -179.8(7) . . . . ?
C6 N6 C4 N4 178.5(7) . . . . ?
C3 N6 C4 N4 -1.7(11) . . . . ?
C6 N6 C4 Rb2 107(2) . . . . ?
C3 N6 C4 Rb2 -73(2) . . . . ?
C9 N12 C5 N11 -1.3(13) . . . . ?
Rb3 N12 C5 N11 -129.7(7) 3_565 . . . ?
C9 N12 C5 N5 180.0(9) . . . . ?
Rb3 N12 C5 N5 51.5(8) 3_565 . . . ?
C9 N12 C5 Rb3 128.5(9) . . . 3_565 ?
C6 N11 C5 N12 -178.4(8) . . . . ?
Rb1 N11 C5 N12 24.0(12) 1_556 . . . ?
C6 N11 C5 N5 0.2(14) . . . . ?
Rb1 N11 C5 N5 -157.4(7) 1_556 . . . ?
C6 N11 C5 Rb3 104.9(9) . . . 3_565 ?
Rb1 N11 C5 Rb3 -52.7(12) 1_556 . . 3_565 ?
C4 N5 C5 N12 178.3(8) . . . . ?
Rb2 N5 C5 N12 27.8(15) . . . . ?
Rb3 N5 C5 N12 -44.9(7) 3_565 . . . ?
C4 N5 C5 N11 -0.3(14) . . . . ?
Rb2 N5 C5 N11 -150.9(8) . . . . ?
Rb3 N5 C5 N11 136.4(9) 3_565 . . . ?
C4 N5 C5 Rb3 -136.8(8) . . . 3_565 ?
Rb2 N5 C5 Rb3 72.7(9) . . . 3_565 ?
C7 N10 C6 N11 -179.9(8) . . . . ?
Rb1 N10 C6 N11 -70.9(11) 3_466 . . . ?
Rb1 N10 C6 N11 15.5(9) 1_556 . . . ?
C7 N10 C6 N6 -1.2(12) . . . . ?
Rb1 N10 C6 N6 107.9(8) 3_466 . . . ?
Rb1 N10 C6 N6 -165.8(7) 1_556 . . . ?
C5 N11 C6 N10 179.0(8) . . . . ?
Rb1 N11 C6 N10 -18.1(10) 1_556 . . . ?
C5 N11 C6 N6 0.3(13) . . . . ?
Rb1 N11 C6 N6 163.1(6) 1_556 . . . ?
C4 N6 C6 N10 -179.4(8) . . . . ?
C3 N6 C6 N10 0.9(12) . . . . ?
C4 N6 C6 N11 -0.6(12) . . . . ?
C3 N6 C6 N11 179.7(7) . . . . ?
C8 N9 C7 N10 -177.6(8) . . . . ?
Rb1 N9 C7 N10 -51.3(8) 3_466 . . . ?
C8 N9 C7 N7 1.9(13) . . . . ?
Rb1 N9 C7 N7 128.2(7) 3_466 . . . ?
C8 N9 C7 Rb1 -126.3(9) . . . 3_466 ?
C6 N10 C7 N9 180.0(8) . . . . ?
Rb1 N10 C7 N9 45.8(7) 3_466 . . . ?
Rb1 N10 C7 N9 -30.4(15) 1_556 . . . ?
C6 N10 C7 N7 0.6(13) . . . . ?
Rb1 N10 C7 N7 -133.6(9) 3_466 . . . ?
Rb1 N10 C7 N7 150.2(8) 1_556 . . . ?
C6 N10 C7 Rb1 134.1(8) . . . 3_466 ?
Rb1 N10 C7 Rb1 -76.2(10) 1_556 . . 3_466 ?
C3 N7 C7 N9 -179.1(8) . . . . ?
Rb3 N7 C7 N9 -30.8(13) . . . . ?
C3 N7 C7 N10 0.3(13) . . . . ?
Rb3 N7 C7 N10 148.6(7) . . . . ?
C3 N7 C7 Rb1 -103.0(9) . . . 3_466 ?
Rb3 N7 C7 Rb1 45.3(12) . . . 3_466 ?
Rb2 N8 C8 Rb3 -87.8(11) 4 . . 2_675 ?
Rb3 N8 C8 Rb3 179.1(4) . . . 2_675 ?
Rb2 N8 C8 Rb3 93.1(11) 4 . . . ?
Rb3 N8 C8 Rb3 -179.1(4) 2_675 . . . ?
C7 N9 C8 Rb3 -163.6(6) . . . 2_675 ?
Rb1 N9 C8 Rb3 81.9(5) 3_466 . . 2_675 ?
C7 N9 C8 Rb3 17.0(11) . . . . ?
Rb1 N9 C8 Rb3 -97.5(6) 3_466 . . . ?
Rb3 N13 C9 Rb1 128.1(9) 4_545 . . 1_556 ?
Rb2 N13 C9 Rb1 -137.0(5) 2_665 . . 1_556 ?
C5 N12 C9 Rb1 -16.3(11) . . . 1_556 ?
Rb3 N12 C9 Rb1 102.9(6) 3_565 . . 1_556 ?

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
O1 H1B N1 0.91(3) 2.3(2) 2.857(18) 122(19) 1_655 yes
O2 H2A N8 0.89(3) 2.49(13) 3.109(15) 127(13) 4_644 yes
O2 H2A O3 0.89(3) 2.46(10) 3.240(19) 146(15) 4_644 yes
O3 H3A N12 0.91(3) 2.46(18) 2.947(13) 114(15) 3_565 yes

####################################################################### 
# 
# 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_mo_0304DDYCs0601
_database_code_depnum_ccdc_archive 'CCDC 2375218'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Materials Science, Hebei University
China
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C9 H6 Cs3 N13 O3'
_chemical_formula_moiety         ?
_chemical_formula_weight         743.00
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.898(3)
_cell_length_b                   21.946(8)
_cell_length_c                   12.324(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1865.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3729
_cell_measurement_theta_min      3.2385
_cell_measurement_theta_max      23.754
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            29969
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3267
_reflns_number_gt                2716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+9.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         3267
_refine_ls_number_parameters     272
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.656
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Cs Cs -0.3680 2.1192 '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'

_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_
_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 0.3235(2) 0.32930(8) 0.43573(11) 0.0512(5) Uani 1 1 d . . . . .
Cs2 Cs 0.71228(19) 0.39966(6) -0.23514(11) 0.0396(4) Uani 1 1 d . . . . .
Cs3 Cs 0.6893(2) 0.02941(6) -0.02991(11) 0.0419(4) Uani 1 1 d . . . . .
N1 N 0.483(2) 0.1183(7) 0.2806(14) 0.028(4) Uani 1 1 d . . . . .
N2 N 0.498(3) 0.3222(8) 0.1921(14) 0.027(4) Uani 1 1 d . . . . .
N3 N 0.485(2) 0.2204(7) 0.2394(14) 0.028(4) Uani 1 1 d . . . . .
N4 N 0.522(2) 0.2481(7) 0.0561(13) 0.024(4) Uani 1 1 d . . . . .
N5 N 0.512(3) 0.1435(7) 0.1013(14) 0.029(4) Uani 1 1 d . . . . .
N6 N 0.522(2) 0.4245(7) 0.1386(15) 0.029(4) Uani 1 1 d . . . . .
N7 N 0.531(2) 0.3499(7) 0.0057(13) 0.026(4) Uani 1 1 d . U . . .
N8 N 0.558(2) 0.2773(8) -0.1259(14) 0.027(4) Uani 1 1 d . . . . .
N9 N 0.582(3) 0.2007(7) -0.2541(14) 0.035(4) Uani 1 1 d . . . . .
N10 N 0.633(3) 0.2742(9) -0.4012(15) 0.038(4) Uani 1 1 d . . . . .
N11 N 0.498(3) 0.0104(8) 0.2304(17) 0.042(5) Uani 1 1 d . . . . .
N12 N 0.488(3) 0.4567(11) 0.3276(16) 0.046(5) Uani 1 1 d . . . . .
N13 N 0.542(2) 0.1706(7) -0.0786(14) 0.026(4) Uani 1 1 d . . . . .
C1 C 0.501(3) 0.4395(10) 0.241(2) 0.037(5) Uani 1 1 d . . . . .
C2 C 0.502(3) 0.2639(8) 0.1655(16) 0.023(4) Uani 1 1 d . . . . .
C3 C 0.490(3) 0.1621(10) 0.2048(17) 0.030(5) Uani 1 1 d . . . . .
C4 C 0.526(3) 0.1860(8) 0.0241(16) 0.020(4) Uani 1 1 d . U . . .
C5 C 0.514(3) 0.3635(10) 0.1128(19) 0.033(5) Uani 1 1 d . . . . .
C6 C 0.535(3) 0.2939(8) -0.0239(17) 0.026(4) Uani 1 1 d . . . . .
C7 C 0.606(3) 0.2418(10) -0.3281(15) 0.029(5) Uani 1 1 d . . . . .
C8 C 0.559(3) 0.2175(10) -0.1497(15) 0.024(4) Uani 1 1 d . . . . .
C9 C 0.492(3) 0.0623(9) 0.2496(18) 0.029(5) Uani 1 1 d . . . . .
O1 O 0.762(2) 0.4946(10) -0.0137(13) 0.061(5) Uani 1 1 d D . . . .
H1A H 0.71(4) 0.461(7) 0.009(18) 0.085 Uiso 1 1 d D U . . .
H1B H 0.76(4) 0.501(12) -0.084(5) 0.085 Uiso 1 1 d D U . . .
O2 O 0.834(4) 0.3762(10) -0.4951(15) 0.081(7) Uani 1 1 d D . . . .
H2A H 0.84(5) 0.370(13) -0.566(5) 0.113 Uiso 1 1 d D U . . .
H2B H 0.80(5) 0.345(9) -0.455(19) 0.113 Uiso 1 1 d D U . . .
O3 O 0.296(3) 0.4060(9) 0.683(3) 0.090(8) Uani 1 1 d D . . . .
H3A H 0.39(4) 0.391(13) 0.64(2) 0.125 Uiso 1 1 d D U . . .
H3B H 0.24(5) 0.380(12) 0.73(2) 0.125 Uiso 1 1 d D U . . .


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 N10 3.172(18) 1_556 ?
Cs1 N2 3.238(17) . ?
Cs1 N1 3.242(16) 3_455 ?
Cs1 N12 3.30(2) . ?
Cs1 N10 3.304(19) 3_456 ?
Cs1 O3 3.49(3) . ?
Cs1 N3 3.534(17) 3_455 ?
Cs1 N3 3.578(16) . ?
Cs1 C1 3.62(2) . ?
Cs1 C7 3.626(19) 3_456 ?
Cs1 O2 3.63(3) 1_456 ?
Cs1 C3 3.66(2) 3_455 ?
Cs1 H3A 2.9(3) . ?
Cs2 O3 3.05(2) 1_554 ?
Cs2 N11 3.174(18) 4_654 ?
Cs2 N8 3.188(17) . ?
Cs2 O2 3.352(18) . ?
Cs2 N13 3.357(17) 3 ?
Cs2 N9 3.378(17) 3 ?
Cs2 N7 3.401(17) . ?
Cs2 O1 3.45(2) . ?
Cs2 N10 3.474(19) . ?
Cs2 N12 3.53(2) 2_664 ?
Cs2 C8 3.66(2) 3 ?
Cs2 C6 3.70(2) . ?
Cs2 H1A 3.3(2) . ?
Cs2 H1B 2.9(2) . ?
Cs2 H2B 3.0(3) . ?
Cs2 H3A 2.7(4) 1_554 ?
Cs3 O1 2.998(17) 3_455 ?
Cs3 N5 3.221(17) . ?
Cs3 N12 3.25(2) 4_644 ?
Cs3 N6 3.257(18) 3 ?
Cs3 N13 3.315(16) . ?
Cs3 N11 3.34(2) 2_654 ?
Cs3 O2 3.39(2) 4_645 ?
Cs3 N11 3.49(2) . ?
Cs3 N7 3.572(16) 3 ?
Cs3 C9 3.61(2) 2_654 ?
Cs3 C4 3.677(18) . ?
Cs3 C5 3.69(2) 3 ?
N1 C9 1.29(2) . ?
N1 C3 1.34(3) . ?
N2 C2 1.32(2) . ?
N2 C5 1.34(3) . ?
N3 C2 1.33(3) . ?
N3 C3 1.35(3) . ?
N4 C2 1.40(3) . ?
N4 C6 1.41(3) . ?
N4 C4 1.42(2) . ?
N5 C4 1.34(3) . ?
N5 C3 1.35(3) . ?
N6 C1 1.31(3) . ?
N6 C5 1.38(3) . ?
N7 C6 1.28(2) . ?
N7 C5 1.36(3) . ?
N8 C6 1.32(3) . ?
N8 C8 1.35(3) . ?
N9 C7 1.29(3) . ?
N9 C8 1.35(2) . ?
N10 C7 1.16(3) . ?
N11 C9 1.16(3) . ?
N12 C1 1.13(3) . ?
N13 C4 1.31(3) . ?
N13 C8 1.36(3) . ?
O1 H1A 0.88(3) . ?
O1 H1B 0.88(3) . ?
O2 H2A 0.88(3) . ?
O2 H2B 0.88(3) . ?
O3 H3A 0.88(3) . ?
O3 H3B 0.89(3) . ?

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
N10 Cs1 N2 108.6(5) 1_556 . ?
N10 Cs1 N1 175.8(5) 1_556 3_455 ?
N2 Cs1 N1 74.9(4) . 3_455 ?
N10 Cs1 N12 110.4(5) 1_556 . ?
N2 Cs1 N12 62.5(5) . . ?
N1 Cs1 N12 73.1(4) 3_455 . ?
N10 Cs1 N10 67.7(3) 1_556 3_456 ?
N2 Cs1 N10 132.7(5) . 3_456 ?
N1 Cs1 N10 108.3(4) 3_455 3_456 ?
N12 Cs1 N10 164.8(5) . 3_456 ?
N10 Cs1 O3 70.5(5) 1_556 . ?
N2 Cs1 O3 148.6(5) . . ?
N1 Cs1 O3 107.8(5) 3_455 . ?
N12 Cs1 O3 87.9(5) . . ?
N10 Cs1 O3 77.2(5) 3_456 . ?
N10 Cs1 N3 139.5(4) 1_556 3_455 ?
N2 Cs1 N3 66.2(4) . 3_455 ?
N1 Cs1 N3 39.4(4) 3_455 3_455 ?
N12 Cs1 N3 102.2(4) . 3_455 ?
N10 Cs1 N3 86.7(4) 3_456 3_455 ?
O3 Cs1 N3 135.3(4) . 3_455 ?
N10 Cs1 N3 87.9(4) 1_556 . ?
N2 Cs1 N3 39.2(4) . . ?
N1 Cs1 N3 93.7(4) 3_455 . ?
N12 Cs1 N3 100.7(4) . . ?
N10 Cs1 N3 94.3(4) 3_456 . ?
O3 Cs1 N3 158.5(5) . . ?
N3 Cs1 N3 62.4(3) 3_455 . ?
N10 Cs1 C1 116.5(5) 1_556 . ?
N2 Cs1 C1 44.9(5) . . ?
N1 Cs1 C1 67.5(4) 3_455 . ?
N12 Cs1 C1 18.1(5) . . ?
N10 Cs1 C1 175.3(5) 3_456 . ?
O3 Cs1 C1 106.0(6) . . ?
N3 Cs1 C1 88.7(4) 3_455 . ?
N3 Cs1 C1 83.9(5) . . ?
N10 Cs1 C7 66.8(5) 1_556 3_456 ?
N2 Cs1 C7 151.3(5) . 3_456 ?
N1 Cs1 C7 109.0(5) 3_455 3_456 ?
N12 Cs1 C7 146.2(5) . 3_456 ?
N10 Cs1 C7 18.6(5) 3_456 3_456 ?
O3 Cs1 C7 58.9(5) . 3_456 ?
N3 Cs1 C7 98.3(4) 3_455 3_456 ?
N3 Cs1 C7 112.6(4) . 3_456 ?
C1 Cs1 C7 163.5(5) . 3_456 ?
N10 Cs1 O2 125.8(5) 1_556 1_456 ?
N2 Cs1 O2 125.2(5) . 1_456 ?
N1 Cs1 O2 50.5(4) 3_455 1_456 ?
N12 Cs1 O2 100.0(5) . 1_456 ?
N10 Cs1 O2 71.5(5) 3_456 1_456 ?
O3 Cs1 O2 66.9(5) . 1_456 ?
N3 Cs1 O2 68.5(4) 3_455 1_456 ?
N3 Cs1 O2 129.6(4) . 1_456 ?
C1 Cs1 O2 106.3(5) . 1_456 ?
C7 Cs1 O2 63.2(5) 3_456 1_456 ?
N10 Cs1 C3 159.1(5) 1_556 3_455 ?
N2 Cs1 C3 61.0(5) . 3_455 ?
N1 Cs1 C3 21.3(4) 3_455 3_455 ?
N12 Cs1 C3 81.8(5) . 3_455 ?
N10 Cs1 C3 105.0(5) 3_456 3_455 ?
O3 Cs1 C3 128.3(5) . 3_455 ?
N3 Cs1 C3 21.5(4) 3_455 3_455 ?
N3 Cs1 C3 72.8(4) . 3_455 ?
C1 Cs1 C3 70.3(5) . 3_455 ?
C7 Cs1 C3 112.7(5) 3_456 3_455 ?
O2 Cs1 C3 65.5(5) 1_456 3_455 ?
N10 Cs1 H3A 62(6) 1_556 . ?
N2 Cs1 H3A 141(5) . . ?
N1 Cs1 H3A 117(5) 3_455 . ?
N12 Cs1 H3A 85(6) . . ?
N10 Cs1 H3A 81(6) 3_456 . ?
O3 Cs1 H3A 12(5) . . ?
N3 Cs1 H3A 147(5) 3_455 . ?
N3 Cs1 H3A 149(5) . . ?
C1 Cs1 H3A 102(6) . . ?
C7 Cs1 H3A 64(5) 3_456 . ?
O2 Cs1 H3A 79(5) 1_456 . ?
C3 Cs1 H3A 138(5) 3_455 . ?
O3 Cs2 N11 120.9(5) 1_554 4_654 ?
O3 Cs2 N8 82.1(5) 1_554 . ?
N11 Cs2 N8 155.8(5) 4_654 . ?
O3 Cs2 O2 85.9(8) 1_554 . ?
N11 Cs2 O2 80.3(5) 4_654 . ?
N8 Cs2 O2 111.0(5) . . ?
O3 Cs2 N13 148.2(5) 1_554 3 ?
N11 Cs2 N13 90.1(5) 4_654 3 ?
N8 Cs2 N13 66.3(4) . 3 ?
O2 Cs2 N13 108.0(6) . 3 ?
O3 Cs2 N9 135.9(5) 1_554 3 ?
N11 Cs2 N9 90.9(5) 4_654 3 ?
N8 Cs2 N9 74.5(4) . 3 ?
O2 Cs2 N9 69.1(6) . 3 ?
N13 Cs2 N9 39.5(4) 3 3 ?
O3 Cs2 N7 87.5(7) 1_554 . ?
N11 Cs2 N7 126.4(5) 4_654 . ?
N8 Cs2 N7 40.3(4) . . ?
O2 Cs2 N7 151.3(4) . . ?
N13 Cs2 N7 66.4(4) 3 . ?
N9 Cs2 N7 97.4(4) 3 . ?
O3 Cs2 O1 109.2(6) 1_554 . ?
N11 Cs2 O1 65.2(5) 4_654 . ?
N8 Cs2 O1 102.0(4) . . ?
O2 Cs2 O1 145.4(5) . . ?
N13 Cs2 O1 75.8(4) 3 . ?
N9 Cs2 O1 111.9(4) 3 . ?
N7 Cs2 O1 62.6(4) . . ?
O3 Cs2 N10 72.2(5) 1_554 . ?
N11 Cs2 N10 128.8(5) 4_654 . ?
N8 Cs2 N10 61.9(5) . . ?
O2 Cs2 N10 49.8(5) . . ?
N13 Cs2 N10 94.6(4) 3 . ?
N9 Cs2 N10 63.9(4) 3 . ?
N7 Cs2 N10 101.7(4) . . ?
O1 Cs2 N10 163.8(4) . . ?
O3 Cs2 N12 70.3(5) 1_554 2_664 ?
N11 Cs2 N12 65.8(5) 4_654 2_664 ?
N8 Cs2 N12 122.0(5) . 2_664 ?
O2 Cs2 N12 116.4(5) . 2_664 ?
N13 Cs2 N12 123.3(4) 3 2_664 ?
N9 Cs2 N12 153.3(4) 3 2_664 ?
N7 Cs2 N12 87.2(4) . 2_664 ?
O1 Cs2 N12 47.6(4) . 2_664 ?
N10 Cs2 N12 140.9(4) . 2_664 ?
O3 Cs2 C8 137.9(5) 1_554 3 ?
N11 Cs2 C8 99.5(5) 4_654 3 ?
N8 Cs2 C8 60.4(4) . 3 ?
O2 Cs2 C8 90.2(6) . 3 ?
N13 Cs2 C8 21.7(4) 3 3 ?
N9 Cs2 C8 21.6(4) 3 3 ?
N7 Cs2 C8 76.3(4) . 3 ?
O1 Cs2 C8 97.5(4) . 3 ?
N10 Cs2 C8 73.5(4) . 3 ?
N12 Cs2 C8 145.0(5) 2_664 3 ?
O3 Cs2 C6 87.1(6) 1_554 . ?
N11 Cs2 C6 141.6(5) 4_654 . ?
N8 Cs2 C6 20.4(4) . . ?
O2 Cs2 C6 131.3(4) . . ?
N13 Cs2 C6 62.1(4) 3 . ?
N9 Cs2 C6 83.7(4) 3 . ?
N7 Cs2 C6 20.3(4) . . ?
O1 Cs2 C6 81.7(4) . . ?
N10 Cs2 C6 82.3(4) . . ?
N12 Cs2 C6 106.1(4) 2_664 . ?
C8 Cs2 C6 64.8(4) 3 . ?
O3 Cs2 H1A 106(5) 1_554 . ?
N11 Cs2 H1A 79.5(15) 4_654 . ?
N8 Cs2 H1A 87.3(9) . . ?
O2 Cs2 H1A 159.8(18) . . ?
N13 Cs2 H1A 71(5) 3 . ?
N9 Cs2 H1A 110(5) 3 . ?
N7 Cs2 H1A 47.9(7) . . ?
O1 Cs2 H1A 14.8(5) . . ?
N10 Cs2 H1A 149.2(9) . . ?
N12 Cs2 H1A 55(4) 2_664 . ?
C8 Cs2 H1A 92(5) 3 . ?
C6 Cs2 H1A 66.9(8) . . ?
O3 Cs2 H1B 106(6) 1_554 . ?
N11 Cs2 H1B 56(4) 4_654 . ?
N8 Cs2 H1B 114(3) . . ?
O2 Cs2 H1B 134(3) . . ?
N13 Cs2 H1B 85(5) 3 . ?
N9 Cs2 H1B 118(5) 3 . ?
N7 Cs2 H1B 74(3) . . ?
O1 Cs2 H1B 13(3) . . ?
N10 Cs2 H1B 176(4) . . ?
N12 Cs2 H1B 39(5) 2_664 . ?
C8 Cs2 H1B 106(5) 3 . ?
C6 Cs2 H1B 94(3) . . ?
H1A Cs2 H1B 27(2) . . ?
O3 Cs2 H2B 85(7) 1_554 . ?
N11 Cs2 H2B 93(4) 4_654 . ?
N8 Cs2 H2B 96.3(17) . . ?
O2 Cs2 H2B 14.8(14) . . ?
N13 Cs2 H2B 101(6) 3 . ?
N9 Cs2 H2B 62(6) 3 . ?
N7 Cs2 H2B 136.6(17) . . ?
O1 Cs2 H2B 158(5) . . ?
N10 Cs2 H2B 36(3) . . ?
N12 Cs2 H2B 129(4) 2_664 . ?
C8 Cs2 H2B 81(6) 3 . ?
C6 Cs2 H2B 116.5(16) . . ?
H1A Cs2 H2B 169(8) . . ?
H1B Cs2 H2B 149(4) . . ?
O3 Cs2 H3A 16(2) 1_554 1_554 ?
N11 Cs2 H3A 120(6) 4_654 1_554 ?
N8 Cs2 H3A 84(6) . 1_554 ?
O2 Cs2 H3A 70(2) . 1_554 ?
N13 Cs2 H3A 148(6) 3 1_554 ?
N9 Cs2 H3A 122(4) 3 1_554 ?
N7 Cs2 H3A 99(4) . 1_554 ?
O1 Cs2 H3A 125(3) . 1_554 ?
N10 Cs2 H3A 59(4) . 1_554 ?
N12 Cs2 H3A 82(5) 2_664 1_554 ?
C8 Cs2 H3A 130(5) 3 1_554 ?
C6 Cs2 H3A 94(6) . 1_554 ?
H1A Cs2 H3A 122(5) . 1_554 ?
H1B Cs2 H3A 120(7) . 1_554 ?
H2B Cs2 H3A 68(7) . 1_554 ?
O1 Cs3 N5 74.4(5) 3_455 . ?
O1 Cs3 N12 128.5(5) 3_455 4_644 ?
N5 Cs3 N12 155.7(5) . 4_644 ?
O1 Cs3 N6 134.8(4) 3_455 3 ?
N5 Cs3 N6 72.9(4) . 3 ?
N12 Cs3 N6 90.8(4) 4_644 3 ?
O1 Cs3 N13 82.8(5) 3_455 . ?
N5 Cs3 N13 41.3(4) . . ?
N12 Cs3 N13 124.8(5) 4_644 . ?
N6 Cs3 N13 92.4(4) 3 . ?
O1 Cs3 N11 68.4(5) 3_455 2_654 ?
N5 Cs3 N11 120.0(4) . 2_654 ?
N12 Cs3 N11 70.1(5) 4_644 2_654 ?
N6 Cs3 N11 156.6(5) 3 2_654 ?
N13 Cs3 N11 88.0(4) . 2_654 ?
O1 Cs3 O2 76.7(6) 3_455 4_645 ?
N5 Cs3 O2 133.5(5) . 4_645 ?
N12 Cs3 O2 67.4(6) 4_644 4_645 ?
N6 Cs3 O2 105.1(5) 3 4_645 ?
N13 Cs3 O2 159.1(6) . 4_645 ?
N11 Cs3 O2 80.4(4) 2_654 4_645 ?
O1 Cs3 N11 63.1(5) 3_455 . ?
N5 Cs3 N11 59.2(4) . . ?
N12 Cs3 N11 134.1(5) 4_644 . ?
N6 Cs3 N11 73.6(5) 3 . ?
N13 Cs3 N11 99.3(4) . . ?
N11 Cs3 N11 129.38(6) 2_654 . ?
O2 Cs3 N11 75.4(5) 4_645 . ?
O1 Cs3 N7 140.4(5) 3_455 3 ?
N5 Cs3 N7 67.2(4) . 3 ?
N12 Cs3 N7 88.7(5) 4_644 3 ?
N6 Cs3 N7 39.3(4) 3 3 ?
N13 Cs3 N7 62.1(4) . 3 ?
N11 Cs3 N7 123.9(4) 2_654 3 ?
O2 Cs3 N7 138.6(5) 4_645 3 ?
N11 Cs3 N7 103.0(4) . 3 ?
O1 Cs3 C9 67.1(4) 3_455 2_654 ?
N5 Cs3 C9 132.9(5) . 2_654 ?
N12 Cs3 C9 63.7(5) 4_644 2_654 ?
N6 Cs3 C9 154.0(4) 3 2_654 ?
N13 Cs3 C9 106.2(4) . 2_654 ?
N11 Cs3 C9 18.8(5) 2_654 2_654 ?
O2 Cs3 C9 61.7(5) 4_645 2_654 ?
N11 Cs3 C9 119.6(5) . 2_654 ?
N7 Cs3 C9 137.3(4) 3 2_654 ?
O1 Cs3 C4 81.5(5) 3_455 . ?
N5 Cs3 C4 21.0(4) . . ?
N12 Cs3 C4 139.9(5) 4_644 . ?
N6 Cs3 C4 79.0(4) 3 . ?
N13 Cs3 C4 20.9(4) . . ?
N11 Cs3 C4 106.6(4) 2_654 . ?
O2 Cs3 C4 152.7(5) 4_645 . ?
N11 Cs3 C4 80.2(4) . . ?
N7 Cs3 C4 59.1(4) 3 . ?
C9 Cs3 C4 123.5(4) 2_654 . ?
O1 Cs3 C5 132.5(5) 3_455 3 ?
N5 Cs3 C5 59.7(5) . 3 ?
N12 Cs3 C5 98.8(5) 4_644 3 ?
N6 Cs3 C5 21.7(4) 3 3 ?
N13 Cs3 C5 71.2(4) . 3 ?
N11 Cs3 C5 145.4(5) 2_654 3 ?
O2 Cs3 C5 126.8(5) 4_645 3 ?
N11 Cs3 C5 82.4(5) . 3 ?
N7 Cs3 C5 21.5(4) 3 3 ?
C9 Cs3 C5 157.6(5) 2_654 3 ?
C4 Cs3 C5 60.3(4) . 3 ?
C9 N1 C3 118.4(18) . . ?
C9 N1 Cs1 118.5(13) . 3 ?
C3 N1 Cs1 97.3(11) . 3 ?
C2 N2 C5 118.2(18) . . ?
C2 N2 Cs1 106.6(12) . . ?
C5 N2 Cs1 132.5(13) . . ?
C2 N3 C3 117.6(17) . . ?
C2 N3 Cs1 129.4(13) . 3 ?
C3 N3 Cs1 84.6(11) . 3 ?
C2 N3 Cs1 90.7(11) . . ?
C3 N3 Cs1 148.8(13) . . ?
Cs1 N3 Cs1 87.1(4) 3 . ?
C2 N4 C6 120.2(16) . . ?
C2 N4 C4 120.6(16) . . ?
C6 N4 C4 119.2(16) . . ?
C4 N5 C3 118.1(17) . . ?
C4 N5 Cs3 99.1(12) . . ?
C3 N5 Cs3 138.9(13) . . ?
C1 N6 C5 118(2) . . ?
C1 N6 Cs3 117.2(13) . 3_455 ?
C5 N6 Cs3 97.2(13) . 3_455 ?
C6 N7 C5 119.3(19) . . ?
C6 N7 Cs2 93.0(12) . . ?
C5 N7 Cs2 144.1(13) . . ?
C6 N7 Cs3 133.5(13) . 3_455 ?
C5 N7 Cs3 84.2(11) . 3_455 ?
Cs2 N7 Cs3 84.1(4) . 3_455 ?
C6 N8 C8 118.6(18) . . ?
C6 N8 Cs2 102.1(12) . . ?
C8 N8 Cs2 136.7(13) . . ?
C7 N9 C8 119.9(18) . . ?
C7 N9 Cs2 127.0(14) . 3_455 ?
C8 N9 Cs2 91.3(12) . 3_455 ?
C7 N10 Cs1 128.0(16) . 1_554 ?
C7 N10 Cs1 96.6(14) . 3_554 ?
Cs1 N10 Cs1 98.3(5) 1_554 3_554 ?
C7 N10 Cs2 93.0(14) . . ?
Cs1 N10 Cs2 100.2(5) 1_554 . ?
Cs1 N10 Cs2 147.2(6) 3_554 . ?
C9 N11 Cs2 138.2(17) . 4_645 ?
C9 N11 Cs3 93.6(16) . 2_655 ?
Cs2 N11 Cs3 85.7(5) 4_645 2_655 ?
C9 N11 Cs3 94.8(16) . . ?
Cs2 N11 Cs3 88.7(5) 4_645 . ?
Cs3 N11 Cs3 171.6(6) 2_655 . ?
C1 N12 Cs3 127.8(18) . 4_655 ?
C1 N12 Cs1 97.2(18) . . ?
Cs3 N12 Cs1 115.6(6) 4_655 . ?
C1 N12 Cs2 97.1(17) . 2_665 ?
Cs3 N12 Cs2 87.0(5) 4_655 2_665 ?
Cs1 N12 Cs2 135.4(6) . 2_665 ?
C4 N13 C8 115.7(17) . . ?
C4 N13 Cs3 95.3(11) . . ?
C8 N13 Cs3 143.1(12) . . ?
C4 N13 Cs2 128.0(12) . 3_455 ?
C8 N13 Cs2 92.0(11) . 3_455 ?
Cs3 N13 Cs2 83.3(4) . 3_455 ?
N12 C1 N6 175(3) . . ?
N12 C1 Cs1 64.7(16) . . ?
N6 C1 Cs1 120.4(14) . . ?
N12 C1 Cs2 65.8(16) . 2_665 ?
N6 C1 Cs2 110.3(14) . 2_665 ?
Cs1 C1 Cs2 115.7(7) . 2_665 ?
N2 C2 N3 121.6(18) . . ?
N2 C2 N4 118.8(18) . . ?
N3 C2 N4 119.5(16) . . ?
N2 C2 Cs1 54.1(10) . . ?
N3 C2 Cs1 69.1(10) . . ?
N4 C2 Cs1 164.2(13) . . ?
N1 C3 N5 116.5(19) . . ?
N1 C3 N3 117.3(19) . . ?
N5 C3 N3 126.1(18) . . ?
N1 C3 Cs1 61.4(10) . 3 ?
N5 C3 Cs1 132.8(13) . 3 ?
N3 C3 Cs1 73.9(10) . 3 ?
N13 C4 N5 120.8(17) . . ?
N13 C4 N4 121.1(17) . . ?
N5 C4 N4 118.1(17) . . ?
N13 C4 Cs3 63.9(10) . . ?
N5 C4 Cs3 59.9(10) . . ?
N4 C4 Cs3 162.7(12) . . ?
N2 C5 N7 124.6(19) . . ?
N2 C5 N6 120(2) . . ?
N7 C5 N6 116(2) . . ?
N2 C5 Cs3 136.9(14) . 3_455 ?
N7 C5 Cs3 74.3(12) . 3_455 ?
N6 C5 Cs3 61.1(11) . 3_455 ?
N7 C6 N8 122.6(19) . . ?
N7 C6 N4 118.8(18) . . ?
N8 C6 N4 118.5(17) . . ?
N7 C6 Cs2 66.8(11) . . ?
N8 C6 Cs2 57.5(11) . . ?
N4 C6 Cs2 163.8(13) . . ?
N10 C7 N9 173(2) . . ?
N10 C7 Cs1 64.9(13) . 3_554 ?
N9 C7 Cs1 108.6(13) . 3_554 ?
N10 C7 Cs2 68.8(14) . . ?
N9 C7 Cs2 117.2(12) . . ?
Cs1 C7 Cs2 124.5(6) 3_554 . ?
N8 C8 N9 118.4(19) . . ?
N8 C8 N13 126.8(17) . . ?
N9 C8 N13 114.9(18) . . ?
N8 C8 Cs2 137.9(13) . 3_455 ?
N9 C8 Cs2 67.1(11) . 3_455 ?
N13 C8 Cs2 66.3(10) . 3_455 ?
N11 C9 N1 174(2) . . ?
N11 C9 Cs3 67.6(14) . 2_655 ?
N1 C9 Cs3 106.9(13) . 2_655 ?
N11 C9 Cs3 67.3(15) . . ?
N1 C9 Cs3 118.1(13) . . ?
Cs3 C9 Cs3 134.9(6) 2_655 . ?
Cs3 O1 Cs2 86.6(5) 3 . ?
Cs3 O1 H1A 108(10) 3 . ?
Cs2 O1 H1A 73(10) . . ?
Cs3 O1 H1B 90(10) 3 . ?
Cs2 O1 H1B 47(10) . . ?
H1A O1 H1B 116(6) . . ?
Cs2 O2 Cs3 87.5(5) . 4_654 ?
Cs2 O2 Cs1 120.1(8) . 1_654 ?
Cs3 O2 Cs1 107.2(6) 4_654 1_654 ?
Cs2 O2 Cs1 91.3(6) . 1_554 ?
Cs3 O2 Cs1 101.4(7) 4_654 1_554 ?
Cs1 O2 Cs1 137.6(6) 1_654 1_554 ?
Cs2 O2 H2A 170(10) . . ?
Cs3 O2 H2A 92(10) 4_654 . ?
Cs1 O2 H2A 70(10) 1_654 . ?
Cs1 O2 H2A 79(10) 1_554 . ?
Cs2 O2 H2B 61(10) . . ?
Cs3 O2 H2B 146(10) 4_654 . ?
Cs1 O2 H2B 99(10) 1_654 . ?
Cs1 O2 H2B 70(10) 1_554 . ?
H2A O2 H2B 117(6) . . ?
Cs2 O3 Cs1 102.4(6) 1_556 . ?
Cs2 O3 H3A 61(10) 1_556 . ?
Cs1 O3 H3A 42(10) . . ?
Cs2 O3 H3B 98(10) 1_556 . ?
Cs1 O3 H3B 107(10) . . ?
H3A O3 H3B 116(6) . . ?

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
Cs3 N12 C1 Cs1 131(2) 4_655 . . . ?
Cs2 N12 C1 Cs1 -137.7(9) 2_665 . . . ?
Cs3 N12 C1 Cs2 -91.8(18) 4_655 . . 2_665 ?
Cs1 N12 C1 Cs2 137.7(9) . . . 2_665 ?
C5 N6 C1 Cs1 -13(2) . . . . ?
Cs3 N6 C1 Cs1 102.0(13) 3_455 . . . ?
C5 N6 C1 Cs2 -152.2(15) . . . 2_665 ?
Cs3 N6 C1 Cs2 -36.9(15) 3_455 . . 2_665 ?
C5 N2 C2 N3 -179.2(18) . . . . ?
Cs1 N2 C2 N3 -16(2) . . . . ?
C5 N2 C2 N4 0(3) . . . . ?
Cs1 N2 C2 N4 163.2(14) . . . . ?
C5 N2 C2 Cs1 -164(2) . . . . ?
C3 N3 C2 N2 179.8(19) . . . . ?
Cs1 N3 C2 N2 -73(2) 3 . . . ?
Cs1 N3 C2 N2 14(2) . . . . ?
C3 N3 C2 N4 1(3) . . . . ?
Cs1 N3 C2 N4 107.9(18) 3 . . . ?
Cs1 N3 C2 N4 -165.4(16) . . . . ?
C3 N3 C2 Cs1 166.3(17) . . . . ?
Cs1 N3 C2 Cs1 -86.8(11) 3 . . . ?
C6 N4 C2 N2 -1(3) . . . . ?
C4 N4 C2 N2 -179.8(17) . . . . ?
C6 N4 C2 N3 178.2(17) . . . . ?
C4 N4 C2 N3 -1(3) . . . . ?
C6 N4 C2 Cs1 58(5) . . . . ?
C4 N4 C2 Cs1 -121(4) . . . . ?
C9 N1 C3 N5 -2(3) . . . . ?
Cs1 N1 C3 N5 126.4(16) 3 . . . ?
C9 N1 C3 N3 -178.4(18) . . . . ?
Cs1 N1 C3 N3 -50.4(17) 3 . . . ?
C9 N1 C3 Cs1 -128.0(19) . . . 3 ?
C4 N5 C3 N1 -178.1(16) . . . . ?
Cs3 N5 C3 N1 -26(3) . . . . ?
C4 N5 C3 N3 -2(3) . . . . ?
Cs3 N5 C3 N3 150.4(16) . . . . ?
C4 N5 C3 Cs1 -104(2) . . . 3 ?
Cs3 N5 C3 Cs1 48(3) . . . 3 ?
C2 N3 C3 N1 176.8(18) . . . . ?
Cs1 N3 C3 N1 44.8(16) 3 . . . ?
Cs1 N3 C3 N1 -31(3) . . . . ?
C2 N3 C3 N5 0(3) . . . . ?
Cs1 N3 C3 N5 -131.7(19) 3 . . . ?
Cs1 N3 C3 N5 153.0(18) . . . . ?
C2 N3 C3 Cs1 132.0(17) . . . 3 ?
Cs1 N3 C3 Cs1 -75(2) . . . 3 ?
C8 N13 C4 N5 -178.8(17) . . . . ?
Cs3 N13 C4 N5 -19.5(19) . . . . ?
Cs2 N13 C4 N5 66(2) 3_455 . . . ?
C8 N13 C4 N4 2(3) . . . . ?
Cs3 N13 C4 N4 161.1(15) . . . . ?
Cs2 N13 C4 N4 -113.4(17) 3_455 . . . ?
C8 N13 C4 Cs3 -159.3(18) . . . . ?
Cs2 N13 C4 Cs3 85.5(11) 3_455 . . . ?
C3 N5 C4 N13 -177.9(18) . . . . ?
Cs3 N5 C4 N13 20(2) . . . . ?
C3 N5 C4 N4 2(3) . . . . ?
Cs3 N5 C4 N4 -160.3(14) . . . . ?
C3 N5 C4 Cs3 162(2) . . . . ?
C2 N4 C4 N13 179.0(18) . . . . ?
C6 N4 C4 N13 0(3) . . . . ?
C2 N4 C4 N5 0(3) . . . . ?
C6 N4 C4 N5 -179.5(18) . . . . ?
C2 N4 C4 Cs3 -79(5) . . . . ?
C6 N4 C4 Cs3 102(4) . . . . ?
C2 N2 C5 N7 1(3) . . . . ?
Cs1 N2 C5 N7 -157.3(14) . . . . ?
C2 N2 C5 N6 -176.0(19) . . . . ?
Cs1 N2 C5 N6 26(3) . . . . ?
C2 N2 C5 Cs3 106(2) . . . 3_455 ?
Cs1 N2 C5 Cs3 -52(3) . . . 3_455 ?
C6 N7 C5 N2 -1(3) . . . . ?
Cs2 N7 C5 N2 -151.7(17) . . . . ?
Cs3 N7 C5 N2 137(2) 3_455 . . . ?
C6 N7 C5 N6 176.4(18) . . . . ?
Cs2 N7 C5 N6 25(3) . . . . ?
Cs3 N7 C5 N6 -46.2(17) 3_455 . . . ?
C6 N7 C5 Cs3 -137.4(18) . . . 3_455 ?
Cs2 N7 C5 Cs3 71.6(19) . . . 3_455 ?
C1 N6 C5 N2 -4(3) . . . . ?
Cs3 N6 C5 N2 -130.2(18) 3_455 . . . ?
C1 N6 C5 N7 178.3(18) . . . . ?
Cs3 N6 C5 N7 52.5(18) 3_455 . . . ?
C1 N6 C5 Cs3 125.8(19) . . . 3_455 ?
C5 N7 C6 N8 -177.7(19) . . . . ?
Cs2 N7 C6 N8 -14(2) . . . . ?
Cs3 N7 C6 N8 70(3) 3_455 . . . ?
C5 N7 C6 N4 0(3) . . . . ?
Cs2 N7 C6 N4 163.0(15) . . . . ?
Cs3 N7 C6 N4 -112.3(19) 3_455 . . . ?
C5 N7 C6 Cs2 -163.4(19) . . . . ?
Cs3 N7 C6 Cs2 84.7(14) 3_455 . . . ?
C8 N8 C6 N7 -179.8(19) . . . . ?
Cs2 N8 C6 N7 16(2) . . . . ?
C8 N8 C6 N4 3(3) . . . . ?
Cs2 N8 C6 N4 -161.7(14) . . . . ?
C8 N8 C6 Cs2 165(2) . . . . ?
C2 N4 C6 N7 1(3) . . . . ?
C4 N4 C6 N7 -179.8(17) . . . . ?
C2 N4 C6 N8 178.5(17) . . . . ?
C4 N4 C6 N8 -2(3) . . . . ?
C2 N4 C6 Cs2 107(4) . . . . ?
C4 N4 C6 Cs2 -73(5) . . . . ?
Cs1 N10 C7 Cs1 105.9(16) 1_554 . . 3_554 ?
Cs2 N10 C7 Cs1 -148.6(8) . . . 3_554 ?
Cs1 N10 C7 Cs2 -105.5(15) 1_554 . . . ?
Cs1 N10 C7 Cs2 148.6(8) 3_554 . . . ?
C8 N9 C7 Cs1 160.2(15) . . . 3_554 ?
Cs2 N9 C7 Cs1 -82.0(15) 3_455 . . 3_554 ?
C8 N9 C7 Cs2 12(2) . . . . ?
Cs2 N9 C7 Cs2 130.2(10) 3_455 . . . ?
C6 N8 C8 N9 179.9(18) . . . . ?
Cs2 N8 C8 N9 -22(3) . . . . ?
C6 N8 C8 N13 -1(3) . . . . ?
Cs2 N8 C8 N13 156.7(14) . . . . ?
C6 N8 C8 Cs2 93(2) . . . 3_455 ?
Cs2 N8 C8 Cs2 -108.7(18) . . . 3_455 ?
C7 N9 C8 N8 2(3) . . . . ?
Cs2 N9 C8 N8 -133.5(16) 3_455 . . . ?
C7 N9 C8 N13 -177.5(19) . . . . ?
Cs2 N9 C8 N13 47.4(16) 3_455 . . . ?
C7 N9 C8 Cs2 135(2) . . . 3_455 ?
C4 N13 C8 N8 -1(3) . . . . ?
Cs3 N13 C8 N8 -145.4(17) . . . . ?
Cs2 N13 C8 N8 133.2(19) 3_455 . . . ?
C4 N13 C8 N9 177.7(18) . . . . ?
Cs3 N13 C8 N9 34(3) . . . . ?
Cs2 N13 C8 N9 -47.8(16) 3_455 . . . ?
C4 N13 C8 Cs2 -134.5(17) . . . 3_455 ?
Cs3 N13 C8 Cs2 81.4(18) . . . 3_455 ?
Cs2 N11 C9 Cs3 -88(2) 4_645 . . 2_655 ?
Cs3 N11 C9 Cs3 179.1(8) . . . 2_655 ?
Cs2 N11 C9 Cs3 93(2) 4_645 . . . ?
Cs3 N11 C9 Cs3 -179.1(8) 2_655 . . . ?
C3 N1 C9 Cs3 -161.9(13) . . . 2_655 ?
Cs1 N1 C9 Cs3 80.9(12) 3 . . 2_655 ?
C3 N1 C9 Cs3 18(2) . . . . ?
Cs1 N1 C9 Cs3 -98.9(12) 3 . . . ?

