# 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 2021

####################################################################### 
# 
# 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_Cs(oxalurate)
_database_code_depnum_ccdc_archive 'CCDC 2039762'
loop_
_audit_author_name
_audit_author_address
'Francesco Demartin'
;Universita degli Studi di Milano
Italy
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H3 Cs N2 O4'
_chemical_formula_weight         263.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.8313(4)
_cell_length_b                   8.4529(4)
_cell_length_c                   10.3855(5)
_cell_angle_alpha                71.081(10)
_cell_angle_beta                 83.485(10)
_cell_angle_gamma                81.220(10)
_cell_volume                     641.22(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7287
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      20.36

_exptl_crystal_description       pseudoprism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.730
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  1.000
_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                   'fine focus sealed tube'
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8153
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         29.384
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3188
_reflns_number_gt                2503
_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       'Bruker APEXII Bruker-AXS'
_computing_cell_refinement       'SAINT Bruker-AXS'
_computing_data_reduction        'SAINT Bruker-AXS'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND Crystal Impact'
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3188
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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
Cs1 Cs 0.12540(4) 0.66488(4) 0.64501(3) 0.02432(10) Uani 1 1 d . . . . .
Cs2 Cs -0.01460(4) 0.88880(4) 0.25895(3) 0.02893(10) Uani 1 1 d . . . . .
O1 O 0.3371(5) 0.6672(4) 0.3842(4) 0.0335(9) Uani 1 1 d . . . . .
O2 O 0.5157(5) 0.5430(4) 0.2506(4) 0.0300(8) Uani 1 1 d . . . . .
O3 O 0.2009(5) 0.3707(4) 0.5033(4) 0.0320(9) Uani 1 1 d . . . . .
O4 O 0.2064(4) 0.0483(4) 0.4676(4) 0.0299(8) Uani 1 1 d . . . . .
O5 O 0.2215(5) 0.8764(4) 0.0160(4) 0.0376(10) Uani 1 1 d . . . . .
O6 O 0.3279(5) 0.7739(4) -0.1546(3) 0.0290(8) Uani 1 1 d . . . . .
O7 O 0.1045(5) 0.5733(4) 0.1524(3) 0.0276(8) Uani 1 1 d . . . . .
O8 O 0.1162(4) 0.2448(4) 0.1285(3) 0.0272(8) Uani 1 1 d . . . . .
N1 N 0.3799(5) 0.2563(4) 0.3578(4) 0.0207(8) Uani 1 1 d . . . . .
H1 H 0.462479 0.280019 0.295281 0.025 Uiso 1 1 calc R U . . .
N2 N 0.4360(5) -0.0015(5) 0.3266(4) 0.0281(10) Uani 1 1 d . . . . .
H2A H 0.417108 -0.103140 0.339059 0.034 Uiso 1 1 calc R U . . .
H2B H 0.522155 0.038452 0.273279 0.034 Uiso 1 1 calc R U . . .
N3 N 0.2659(5) 0.4647(5) -0.0078(4) 0.0205(8) Uani 1 1 d . . . . .
H3 H 0.341113 0.490976 -0.075875 0.025 Uiso 1 1 calc R U . . .
N4 N 0.3121(6) 0.2073(5) -0.0400(5) 0.0320(11) Uani 1 1 d . . . . .
H4A H 0.295801 0.104117 -0.024059 0.038 Uiso 1 1 calc R U . . .
H4B H 0.385830 0.252203 -0.104395 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3965(6) 0.5473(6) 0.3415(5) 0.0195(9) Uani 1 1 d . . . . .
C2 C 0.3144(6) 0.3813(6) 0.4113(5) 0.0197(9) Uani 1 1 d . . . . .
C3 C 0.3322(6) 0.0938(6) 0.3898(5) 0.0208(10) Uani 1 1 d . . . . .
C4 C 0.2571(6) 0.7638(6) -0.0377(5) 0.0202(9) Uani 1 1 d . . . . .
C5 C 0.1988(6) 0.5886(6) 0.0485(4) 0.0181(9) Uani 1 1 d . . . . .
C6 C 0.2236(6) 0.2971(6) 0.0349(5) 0.0204(10) Uani 1 1 d . . . . .


_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
Cs1 O1 3.007(3) . ?
Cs1 O7 3.037(3) 2_566 ?
Cs1 O8 3.068(3) 2_566 ?
Cs1 O2 3.180(4) 2_666 ?
Cs1 O6 3.183(4) 1_556 ?
Cs1 O3 3.228(4) 2_566 ?
Cs1 O3 3.229(3) . ?
Cs1 O4 3.285(3) 1_565 ?
Cs1 O4 3.306(4) 2_566 ?
Cs2 O5 2.975(3) . ?
Cs2 O3 3.112(3) 2_566 ?
Cs2 O8 3.150(3) 1_565 ?
Cs2 O7 3.183(3) . ?
Cs2 O4 3.221(3) 2_566 ?
Cs2 O1 3.232(4) . ?
Cs2 O5 3.334(4) 2_575 ?
Cs2 O6 3.433(4) 2_575 ?
Cs2 O4 3.601(4) 1_565 ?
O1 C1 1.241(5) . ?
O2 C1 1.255(5) . ?
O3 C2 1.219(5) . ?
O4 C3 1.226(5) . ?
O5 C4 1.234(5) . ?
O6 C4 1.258(5) . ?
O7 C5 1.218(5) . ?
O8 C6 1.223(5) . ?
N1 C2 1.356(6) . ?
N1 C3 1.403(5) . ?
N2 C3 1.328(6) . ?
N3 C5 1.369(6) . ?
N3 C6 1.420(6) . ?
N4 C6 1.327(6) . ?
C1 C2 1.556(6) . ?
C4 C5 1.567(6) . ?

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
O1 Cs1 O7 135.47(9) . 2_566 ?
O1 Cs1 O8 165.67(9) . 2_566 ?
O7 Cs1 O8 55.73(9) 2_566 2_566 ?
O1 Cs1 O2 77.05(10) . 2_666 ?
O7 Cs1 O2 96.42(9) 2_566 2_666 ?
O8 Cs1 O2 113.11(9) 2_566 2_666 ?
O1 Cs1 O6 112.38(10) . 1_556 ?
O7 Cs1 O6 101.00(9) 2_566 1_556 ?
O8 Cs1 O6 67.65(9) 2_566 1_556 ?
O2 Cs1 O6 60.00(9) 2_666 1_556 ?
O1 Cs1 O3 86.49(10) . 2_566 ?
O7 Cs1 O3 70.10(9) 2_566 2_566 ?
O8 Cs1 O3 91.10(9) 2_566 2_566 ?
O2 Cs1 O3 139.46(9) 2_666 2_566 ?
O6 Cs1 O3 157.74(9) 1_556 2_566 ?
O1 Cs1 O3 51.80(9) . . ?
O7 Cs1 O3 83.84(8) 2_566 . ?
O8 Cs1 O3 139.03(8) 2_566 . ?
O2 Cs1 O3 74.30(10) 2_666 . ?
O6 Cs1 O3 134.30(10) 1_556 . ?
O3 Cs1 O3 66.51(11) 2_566 . ?
O1 Cs1 O4 69.07(9) . 1_565 ?
O7 Cs1 O4 150.56(9) 2_566 1_565 ?
O8 Cs1 O4 97.65(8) 2_566 1_565 ?
O2 Cs1 O4 106.74(9) 2_666 1_565 ?
O6 Cs1 O4 76.25(9) 1_556 1_565 ?
O3 Cs1 O4 101.24(9) 2_566 1_565 ?
O3 Cs1 O4 119.43(8) . 1_565 ?
O1 Cs1 O4 101.88(9) . 2_566 ?
O7 Cs1 O4 92.82(9) 2_566 2_566 ?
O8 Cs1 O4 65.96(9) 2_566 2_566 ?
O2 Cs1 O4 167.69(9) 2_666 2_566 ?
O6 Cs1 O4 110.22(9) 1_556 2_566 ?
O3 Cs1 O4 51.90(9) 2_566 2_566 ?
O3 Cs1 O4 114.92(10) . 2_566 ?
O5 Cs2 O8 72.36(9) . 1_565 ?
O3 Cs2 O8 150.96(8) 2_566 1_565 ?
O5 Cs2 O7 52.61(9) . . ?
O3 Cs2 O7 83.43(8) 2_566 . ?
O8 Cs2 O7 124.92(8) 1_565 . ?
O5 Cs2 O4 166.87(10) . 2_566 ?
O3 Cs2 O4 53.67(8) 2_566 2_566 ?
O8 Cs2 O4 97.34(8) 1_565 2_566 ?
O7 Cs2 O4 136.49(8) . 2_566 ?
O5 Cs2 O1 75.50(10) . . ?
O3 Cs2 O1 84.71(9) 2_566 . ?
O8 Cs2 O1 100.09(9) 1_565 . ?
O7 Cs2 O1 66.66(9) . . ?
O4 Cs2 O1 98.96(9) 2_566 . ?
O5 Cs2 O5 72.84(12) . 2_575 ?
O3 Cs2 O5 120.73(10) 2_566 2_575 ?
O8 Cs2 O5 67.58(9) 1_565 2_575 ?
O7 Cs2 O5 95.63(9) . 2_575 ?
O4 Cs2 O5 111.34(9) 2_566 2_575 ?
O1 Cs2 O5 148.21(8) . 2_575 ?
O5 Cs2 O6 107.53(10) . 2_575 ?
O3 Cs2 O6 104.19(9) 2_566 2_575 ?
O8 Cs2 O6 63.68(8) 1_565 2_575 ?
O7 Cs2 O6 131.09(9) . 2_575 ?
O4 Cs2 O6 73.70(8) 2_566 2_575 ?
O1 Cs2 O6 160.32(9) . 2_575 ?
O5 Cs2 O6 38.66(8) 2_575 2_575 ?
O5 Cs2 O4 107.78(9) . 1_565 ?
O3 Cs2 O4 96.90(9) 2_566 1_565 ?
O8 Cs2 O4 61.53(8) 1_565 1_565 ?
O7 Cs2 O4 129.16(9) . 1_565 ?
O4 Cs2 O4 59.39(10) 2_566 1_565 ?
O1 Cs2 O4 62.80(9) . 1_565 ?
O5 Cs2 O4 125.33(8) 2_575 1_565 ?
O6 Cs2 O4 98.33(8) 2_575 1_565 ?
C1 O1 Cs1 129.2(3) . . ?
C1 O1 Cs2 116.9(3) . . ?
Cs1 O1 Cs2 80.57(8) . . ?
C1 O2 Cs1 115.8(3) . 2_666 ?
C2 O3 Cs2 142.5(3) . 2_566 ?
C2 O3 Cs1 100.7(3) . 2_566 ?
Cs2 O3 Cs1 79.10(8) 2_566 2_566 ?
C2 O3 Cs1 118.7(3) . . ?
Cs2 O3 Cs1 94.45(9) 2_566 . ?
Cs1 O3 Cs1 113.49(11) 2_566 . ?
C3 O4 Cs2 137.4(3) . 2_566 ?
C3 O4 Cs1 129.1(3) . 1_545 ?
Cs2 O4 Cs1 79.27(7) 2_566 1_545 ?
C3 O4 Cs1 106.4(3) . 2_566 ?
Cs2 O4 Cs1 76.43(7) 2_566 2_566 ?
Cs1 O4 Cs1 117.98(10) 1_545 2_566 ?
C3 O4 Cs2 100.2(3) . 1_545 ?
Cs2 O4 Cs2 120.61(10) 2_566 1_545 ?
Cs1 O4 Cs2 71.63(7) 1_545 1_545 ?
Cs1 O4 Cs2 73.73(8) 2_566 1_545 ?
C4 O5 Cs2 129.8(3) . . ?
C4 O5 Cs2 88.5(3) . 2_575 ?
Cs2 O5 Cs2 107.16(12) . 2_575 ?
C4 O6 Cs1 117.8(3) . 1_554 ?
C4 O6 Cs2 83.7(3) . 2_575 ?
Cs1 O6 Cs2 77.59(8) 1_554 2_575 ?
C5 O7 Cs1 142.5(3) . 2_566 ?
C5 O7 Cs2 119.9(3) . . ?
Cs1 O7 Cs2 96.88(8) 2_566 . ?
C6 O8 Cs1 144.1(3) . 2_566 ?
C6 O8 Cs2 132.0(3) . 1_545 ?
Cs1 O8 Cs2 83.73(7) 2_566 1_545 ?
C2 N1 C3 129.2(4) . . ?
C5 N3 C6 126.5(4) . . ?
O1 C1 O2 128.1(4) . . ?
O1 C1 C2 115.6(4) . . ?
O2 C1 C2 116.3(4) . . ?
O3 C2 N1 125.3(4) . . ?
O3 C2 C1 121.5(4) . . ?
N1 C2 C1 113.2(4) . . ?
O4 C3 N2 124.8(4) . . ?
O4 C3 N1 122.4(4) . . ?
N2 C3 N1 112.8(4) . . ?
O5 C4 O6 128.2(4) . . ?
O5 C4 C5 115.6(4) . . ?
O6 C4 C5 116.2(4) . . ?
O7 C5 N3 127.0(4) . . ?
O7 C5 C4 121.0(4) . . ?
N3 C5 C4 112.0(4) . . ?
O8 C6 N4 124.9(4) . . ?
O8 C6 N3 123.2(4) . . ?
N4 C6 N3 111.8(4) . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.224



####################################################################### 
# 
# 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_Cs3(CYH3)4(OH)3
_database_code_depnum_ccdc_archive 'CCDC 2039763'
loop_
_audit_author_name
_audit_author_address
'Francesco Demartin'
;Universita degli Studi di Milano
Italy
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H15 Cs3 N12 O15'
_chemical_formula_weight         966.09

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.5063(12)
_cell_length_b                   10.5363(12)
_cell_length_c                   13.6572(16)
_cell_angle_alpha                98.125(2)
_cell_angle_beta                 103.986(2)
_cell_angle_gamma                111.539(2)
_cell_volume                     1319.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7112
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.55

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.583
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13917
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         31.663
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7891
_reflns_number_gt                5787
_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       'Bruker APEXII Bruker-AXS'
_computing_cell_refinement       'SAINT Bruker-AXS'
_computing_data_reduction        'SAINT Bruker-AXS'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND Crystal Impact'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1260P)²+29.6705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7891
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2670
_refine_ls_wR_factor_gt          0.2471
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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
Cs1 Cs -0.38944(9) 0.18504(9) -0.32615(8) 0.0386(2) Uani 1 1 d . . . . .
Cs2 Cs -0.20725(8) 0.20771(8) -0.64280(7) 0.0332(2) Uani 1 1 d . . . . .
Cs3 Cs -0.20856(10) 0.27654(9) 0.04149(8) 0.0409(2) Uani 1 1 d . . . . .
C1 C -0.0280(12) 0.1921(12) -0.3937(10) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.2039(11) 0.1749(12) -0.3696(10) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.1745(12) 0.3903(12) -0.3858(10) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.0380(12) 0.1171(12) -0.1312(11) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.1820(12) 0.0859(12) -0.1269(11) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.1644(12) 0.3122(12) -0.1286(10) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.2127(12) 0.2970(12) 0.1214(10) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.4446(13) 0.2894(13) 0.1347(11) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4136(11) 0.5039(12) 0.1234(10) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.2007(12) 0.2316(12) 0.3823(10) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.4331(11) 0.2194(11) 0.4036(10) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.3975(11) 0.4283(11) 0.3763(10) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.0582(10) 0.1184(9) -0.3803(9) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.018331 0.031741 -0.378651 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2575(10) 0.3143(10) -0.3702(9) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.348523 0.357401 -0.360217 0.032 Uiso 1 1 calc R U . . .
N3 N 0.0313(10) 0.3263(11) -0.3988(9) 0.029(2) Uani 1 1 d . . . . .
H3 H -0.021449 0.372078 -0.410280 0.035 Uiso 1 1 calc R U . . .
N4 N 0.0427(10) 0.0359(10) -0.1301(9) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.000166 -0.051764 -0.131639 0.032 Uiso 1 1 calc R U . . .
N5 N 0.2407(10) 0.2258(10) -0.1253(9) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.329920 0.263810 -0.121959 0.032 Uiso 1 1 calc R U . . .
N6 N 0.0261(11) 0.2545(10) -0.1317(9) 0.030(2) Uani 1 1 d . . . . .
H6 H -0.022393 0.304991 -0.134111 0.036 Uiso 1 1 calc R U . . .
N7 N 0.3006(10) 0.2274(10) 0.1301(9) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.264983 0.140801 0.132836 0.033 Uiso 1 1 calc R U . . .
N8 N 0.4940(11) 0.4275(11) 0.1303(10) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.582220 0.468990 0.132084 0.038 Uiso 1 1 calc R U . . .
N9 N 0.2723(10) 0.4359(11) 0.1171(10) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.218619 0.481130 0.110285 0.038 Uiso 1 1 calc R U . . .
N10 N 0.2904(10) 0.1593(10) 0.3982(9) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.254465 0.074562 0.404747 0.033 Uiso 1 1 calc R U . . .
N11 N 0.4800(10) 0.3516(10) 0.3883(8) 0.0258(19) Uani 1 1 d . . . . .
H11 H 0.566568 0.389866 0.385914 0.031 Uiso 1 1 calc R U . . .
N12 N 0.2574(10) 0.3662(10) 0.3718(9) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.204149 0.411709 0.362373 0.034 Uiso 1 1 calc R U . . .
O1 O -0.1596(9) 0.1283(10) -0.4072(9) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.2785(10) 0.1055(9) -0.3605(9) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.2346(11) 0.5163(10) -0.3874(11) 0.047(3) Uani 1 1 d . . . . .
O4 O -0.1642(10) 0.0594(10) -0.1324(10) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.2496(11) 0.0134(11) -0.1257(10) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.2271(10) 0.4359(9) -0.1300(9) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.0859(9) 0.2376(9) 0.1157(8) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.5214(11) 0.2242(10) 0.1407(11) 0.044(3) Uani 1 1 d . . . . .
O9 O 0.4630(10) 0.6289(9) 0.1219(10) 0.040(2) Uani 1 1 d . . . . .
O10 O 0.0734(9) 0.1693(9) 0.3782(9) 0.036(2) Uani 1 1 d . . . . .
O11 O 0.5109(10) 0.1556(11) 0.4198(10) 0.044(3) Uani 1 1 d . . . . .
O12 O 0.4498(9) 0.5495(9) 0.3630(9) 0.035(2) Uani 1 1 d . . . . .
OH1 O -0.1022(14) 0.4362(14) -0.1464(12) 0.056(3) Uani 1 1 d . . . . .
OH2 O -0.4779(12) 0.0544(12) -0.1462(12) 0.053(3) Uani 1 1 d . . . . .
OH3 O 0.0424(14) 0.4598(14) -0.6950(13) 0.060(4) Uani 1 1 d . . . . .


_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
Cs1 O1 3.095(9) . ?
Cs1 OH2 3.149(13) . ?
Cs1 O12 3.166(9) 2_565 ?
Cs1 O2 3.169(10) 1_455 ?
Cs1 O11 3.271(11) 2 ?
Cs1 OH1 3.295(15) . ?
Cs1 O11 3.307(13) 1_454 ?
Cs1 O9 3.583(11) 2_565 ?
Cs1 Cs2 4.5846(12) 2_454 ?
Cs1 Cs3 4.7355(16) . ?
Cs1 Cs1 5.092(2) 2_454 ?
Cs2 O3 3.007(9) 2_564 ?
Cs2 O10 3.072(8) 1_554 ?
Cs2 O2 3.114(8) 2_554 ?
Cs2 O11 3.156(10) 1_454 ?
Cs2 OH3 3.281(12) . ?
Cs2 O1 3.404(11) . ?
Cs2 O5 3.478(12) 2_554 ?
Cs2 OH2 3.648(14) 2_454 ?
Cs2 O8 3.651(12) 1_454 ?
Cs2 Cs3 4.4699(15) 1_554 ?
Cs3 OH2 3.161(14) . ?
Cs3 O6 3.192(9) 2_565 ?
Cs3 O7 3.209(9) . ?
Cs3 O4 3.297(11) . ?
Cs3 O5 3.332(10) 2 ?
Cs3 O8 3.333(10) 1_455 ?
Cs3 OH1 3.336(14) 2_565 ?
Cs3 OH1 3.448(15) . ?
Cs3 O9 3.580(11) 2_565 ?
Cs3 OH3 3.653(17) 1_556 ?
C1 O1 1.248(13) . ?
C1 N3 1.340(14) . ?
C1 N1 1.391(15) . ?
C2 O2 1.251(15) . ?
C2 N2 1.368(14) . ?
C2 N1 1.384(14) . ?
C3 O3 1.250(14) . ?
C3 N3 1.357(13) . ?
C3 N2 1.386(15) . ?
C4 O4 1.234(13) . ?
C4 N6 1.356(15) . ?
C4 N4 1.408(15) . ?
C5 O5 1.219(15) . ?
C5 N4 1.348(13) . ?
C5 N5 1.367(14) . ?
C6 O6 1.231(14) . ?
C6 N6 1.341(15) . ?
C6 N5 1.415(15) . ?
C7 O7 1.224(13) . ?
C7 N7 1.369(15) . ?
C7 N9 1.380(14) . ?
C8 O8 1.234(16) . ?
C8 N8 1.369(15) . ?
C8 N7 1.391(15) . ?
C9 O9 1.232(14) . ?
C9 N8 1.361(15) . ?
C9 N9 1.365(13) . ?
C10 O10 1.237(13) . ?
C10 N12 1.365(14) . ?
C10 N10 1.411(14) . ?
C11 O11 1.236(15) . ?
C11 N11 1.361(14) . ?
C11 N10 1.375(13) . ?
C12 O12 1.251(13) . ?
C12 N12 1.355(13) . ?
C12 N11 1.384(14) . ?

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
O1 Cs1 OH2 119.6(3) . . ?
O1 Cs1 O12 119.0(2) . 2_565 ?
OH2 Cs1 O12 117.9(3) . 2_565 ?
O1 Cs1 O2 147.3(3) . 1_455 ?
OH2 Cs1 O2 70.3(3) . 1_455 ?
O12 Cs1 O2 71.9(2) 2_565 1_455 ?
O1 Cs1 O11 72.1(2) . 2 ?
OH2 Cs1 O11 75.5(3) . 2 ?
O12 Cs1 O11 142.5(3) 2_565 2 ?
O2 Cs1 O11 81.9(2) 1_455 2 ?
O1 Cs1 OH1 82.7(3) . . ?
OH2 Cs1 OH1 88.2(4) . . ?
O12 Cs1 OH1 80.5(3) 2_565 . ?
O2 Cs1 OH1 129.9(3) 1_455 . ?
O11 Cs1 OH1 136.8(3) 2 . ?
O1 Cs1 O11 73.3(3) . 1_454 ?
OH2 Cs1 O11 144.6(3) . 1_454 ?
O12 Cs1 O11 72.0(3) 2_565 1_454 ?
O2 Cs1 O11 82.6(3) 1_455 1_454 ?
O11 Cs1 O11 78.5(3) 2 1_454 ?
OH1 Cs1 O11 127.2(3) . 1_454 ?
O1 Cs1 O9 147.3(2) . 2_565 ?
OH2 Cs1 O9 57.3(3) . 2_565 ?
O12 Cs1 O9 62.8(3) 2_565 2_565 ?
O2 Cs1 O9 65.3(2) 1_455 2_565 ?
O11 Cs1 O9 128.7(2) 2 2_565 ?
OH1 Cs1 O9 65.0(3) . 2_565 ?
O11 Cs1 O9 130.4(2) 1_454 2_565 ?
O1 Cs1 Cs2 115.56(17) . 2_454 ?
OH2 Cs1 Cs2 52.4(2) . 2_454 ?
O12 Cs1 Cs2 114.39(15) 2_565 2_454 ?
O2 Cs1 Cs2 42.67(15) 1_455 2_454 ?
O11 Cs1 Cs2 43.50(18) 2 2_454 ?
OH1 Cs1 Cs2 140.5(3) . 2_454 ?
O11 Cs1 Cs2 92.24(17) 1_454 2_454 ?
O9 Cs1 Cs2 88.66(13) 2_565 2_454 ?
C11 Cs1 Cs2 91.33(16) 1_454 2_454 ?
O1 Cs1 Cs3 105.2(2) . . ?
OH2 Cs1 Cs3 41.5(2) . . ?
O12 Cs1 Cs3 104.2(2) 2_565 . ?
O2 Cs1 Cs3 101.0(2) 1_455 . ?
O11 Cs1 Cs3 106.9(2) 2 . ?
OH1 Cs1 Cs3 46.7(3) . . ?
O11 Cs1 Cs3 173.79(17) 1_454 . ?
O9 Cs1 Cs3 48.59(17) 2_565 . ?
Cs2 Cs1 Cs3 93.84(2) 2_454 . ?
O1 Cs1 Cs1 67.37(19) . 2_454 ?
OH2 Cs1 Cs1 111.6(2) . 2_454 ?
O12 Cs1 Cs1 108.0(2) 2_565 2_454 ?
O2 Cs1 Cs1 79.99(19) 1_455 2_454 ?
O11 Cs1 Cs1 39.5(2) 2 2_454 ?
OH1 Cs1 Cs1 149.4(2) . 2_454 ?
O11 Cs1 Cs1 39.01(17) 1_454 2_454 ?
O9 Cs1 Cs1 145.30(15) 2_565 2_454 ?
Cs2 Cs1 Cs1 63.86(2) 2_454 2_454 ?
Cs3 Cs1 Cs1 146.29(3) . 2_454 ?
O3 Cs2 O10 126.3(2) 2_564 1_554 ?
O3 Cs2 O2 157.6(3) 2_564 2_554 ?
O10 Cs2 O2 73.3(2) 1_554 2_554 ?
O3 Cs2 O11 73.2(3) 2_564 1_454 ?
O10 Cs2 O11 150.5(3) 1_554 1_454 ?
O2 Cs2 O11 84.6(3) 2_554 1_454 ?
O3 Cs2 OH3 66.2(3) 2_564 . ?
O10 Cs2 OH3 65.7(3) 1_554 . ?
O2 Cs2 OH3 136.1(3) 2_554 . ?
O11 Cs2 OH3 139.3(3) 1_454 . ?
O3 Cs2 O1 106.9(3) 2_564 . ?
O10 Cs2 O1 81.2(3) 1_554 . ?
O2 Cs2 O1 61.9(3) 2_554 . ?
O11 Cs2 O1 71.2(3) 1_454 . ?
OH3 Cs2 O1 123.3(3) . . ?
O3 Cs2 O5 128.1(3) 2_564 2_554 ?
O10 Cs2 O5 71.6(3) 1_554 2_554 ?
O2 Cs2 O5 64.5(3) 2_554 2_554 ?
O11 Cs2 O5 116.3(3) 1_454 2_554 ?
OH3 Cs2 O5 87.7(3) . 2_554 ?
O1 Cs2 O5 124.7(2) . 2_554 ?
O3 Cs2 OH2 108.9(3) 2_564 2_454 ?
O10 Cs2 OH2 115.0(3) 1_554 2_454 ?
O2 Cs2 OH2 64.5(3) 2_554 2_454 ?
O11 Cs2 OH2 70.1(3) 1_454 2_454 ?
OH3 Cs2 OH2 120.2(4) . 2_454 ?
O1 Cs2 OH2 115.2(2) . 2_454 ?
O5 Cs2 OH2 46.6(2) 2_554 2_454 ?
C1 Cs2 OH2 131.8(3) . 2_454 ?
O3 Cs2 O8 66.1(3) 2_564 1_454 ?
O10 Cs2 O8 134.1(3) 1_554 1_454 ?
O2 Cs2 O8 109.9(3) 2_554 1_454 ?
O11 Cs2 O8 71.5(3) 1_454 1_454 ?
OH3 Cs2 O8 89.0(3) . 1_454 ?
O1 Cs2 O8 142.4(2) . 1_454 ?
O5 Cs2 O8 69.7(2) 2_554 1_454 ?
C1 Cs2 O8 161.5(3) . 1_454 ?
OH2 Cs2 O8 45.4(2) 2_454 1_454 ?
O3 Cs2 Cs3 82.0(3) 2_564 1_554 ?
O10 Cs2 Cs3 88.2(2) 1_554 1_554 ?
O2 Cs2 Cs3 111.9(2) 2_554 1_554 ?
O11 Cs2 Cs3 118.6(2) 1_454 1_554 ?
OH3 Cs2 Cs3 53.6(3) . 1_554 ?
O1 Cs2 Cs3 168.85(16) . 1_554 ?
O5 Cs2 Cs3 47.58(17) 2_554 1_554 ?
OH2 Cs2 Cs3 66.6(2) 2_454 1_554 ?
O8 Cs2 Cs3 47.14(17) 1_454 1_554 ?
OH2 Cs3 O6 116.2(3) . 2_565 ?
OH2 Cs3 O7 121.9(3) . . ?
O6 Cs3 O7 121.2(2) 2_565 . ?
OH2 Cs3 O4 60.1(3) . . ?
O6 Cs3 O4 153.4(3) 2_565 . ?
O7 Cs3 O4 64.9(3) . . ?
OH2 Cs3 O5 80.9(3) . 2 ?
O6 Cs3 O5 133.4(3) 2_565 2 ?
O7 Cs3 O5 66.6(2) . 2 ?
O4 Cs3 O5 73.1(3) . 2 ?
OH2 Cs3 O8 77.7(3) . 1_455 ?
O6 Cs3 O8 67.7(2) 2_565 1_455 ?
O7 Cs3 O8 131.9(3) . 1_455 ?
O4 Cs3 O8 130.2(2) . 1_455 ?
O5 Cs3 O8 75.4(2) 2 1_455 ?
OH2 Cs3 OH1 153.9(3) . 2_565 ?
O6 Cs3 OH1 63.0(2) 2_565 2_565 ?
O7 Cs3 OH1 61.3(2) . 2_565 ?
O4 Cs3 OH1 107.9(3) . 2_565 ?
O5 Cs3 OH1 119.6(3) 2 2_565 ?
O8 Cs3 OH1 121.0(3) 1_455 2_565 ?
OH2 Cs3 OH1 85.3(3) . . ?
O6 Cs3 OH1 84.7(3) 2_565 . ?
O7 Cs3 OH1 91.7(3) . . ?
O4 Cs3 OH1 69.0(3) . . ?
O5 Cs3 OH1 141.6(3) 2 . ?
O8 Cs3 OH1 135.8(3) 1_455 . ?
OH1 Cs3 OH1 68.6(4) 2_565 . ?
OH2 Cs3 O9 57.2(3) . 2_565 ?
O6 Cs3 O9 62.1(3) 2_565 2_565 ?
O7 Cs3 O9 155.1(2) . 2_565 ?
O4 Cs3 O9 101.3(3) . 2_565 ?
O5 Cs3 O9 131.5(2) 2 2_565 ?
O8 Cs3 O9 73.0(3) 1_455 2_565 ?
OH1 Cs3 O9 108.0(3) 2_565 2_565 ?
OH1 Cs3 O9 63.6(3) . 2_565 ?
OH2 Cs3 OH3 161.5(3) . 1_556 ?
O6 Cs3 OH3 67.7(3) 2_565 1_556 ?
O7 Cs3 OH3 60.3(3) . 1_556 ?
O4 Cs3 OH3 125.1(3) . 1_556 ?
O5 Cs3 OH3 84.1(3) 2 1_556 ?
O8 Cs3 OH3 88.2(3) 1_455 1_556 ?
OH1 Cs3 OH3 44.6(3) 2_565 1_556 ?
OH1 Cs3 OH3 113.2(3) . 1_556 ?
O9 Cs3 OH3 129.8(2) 2_565 1_556 ?
O5 C5 N4 123.2(11) . . ?
O5 C5 N5 122.9(10) . . ?
N4 C5 N5 113.8(10) . . ?
O6 C6 N6 123.1(11) . . ?
O6 C6 N5 118.7(10) . . ?
N6 C6 N5 118.2(10) . . ?
O7 C7 N7 121.3(11) . . ?
O7 C7 N9 121.5(11) . . ?
N7 C7 N9 117.2(10) . . ?
O8 C8 N8 122.5(11) . . ?
O8 C8 N7 122.5(11) . . ?
N8 C8 N7 115.1(11) . . ?
O9 C9 N8 122.7(10) . . ?
O9 C9 N9 120.1(11) . . ?
N8 C9 N9 117.2(10) . . ?
O10 C10 N12 123.0(10) . . ?
O10 C10 N10 118.1(10) . . ?
N12 C10 N10 118.9(10) . . ?
O11 C11 N11 123.3(10) . . ?
O11 C11 N10 121.5(10) . . ?
N11 C11 N10 115.2(10) . . ?
O11 C11 Cs1 55.6(8) . 1_656 ?
N11 C11 Cs1 116.4(7) . 1_656 ?
N10 C11 Cs1 99.9(8) . 1_656 ?
O12 C12 N12 121.0(10) . . ?
O12 C12 N11 120.0(9) . . ?
N12 C12 N11 118.9(9) . . ?
C2 N1 C1 124.5(9) . . ?
C2 N2 C3 124.1(9) . . ?
C1 N3 C3 120.1(10) . . ?
C1 N3 Cs2 85.0(8) . . ?
C3 N3 Cs2 119.0(8) . . ?
C5 N4 C4 124.5(9) . . ?
C5 N5 C6 124.3(9) . . ?
C6 N6 C4 120.5(10) . . ?
C6 N6 Cs3 139.5(8) . . ?
C4 N6 Cs3 79.4(7) . . ?
C7 N7 C8 123.4(10) . . ?
C9 N8 C8 124.7(10) . . ?
C9 N9 C7 122.3(10) . . ?
C11 N10 C10 122.4(9) . . ?
C11 N11 C12 124.3(9) . . ?
C12 N12 C10 120.2(10) . . ?
C1 O1 Cs1 137.0(8) . . ?
C1 O1 Cs2 85.2(8) . . ?
Cs1 O1 Cs2 104.3(3) . . ?
C2 O2 Cs2 133.0(7) . 2_554 ?
C2 O2 Cs1 133.3(7) . 1_655 ?
Cs2 O2 Cs1 93.7(3) 2_554 1_655 ?
C3 O3 Cs2 143.1(8) . 2_564 ?
C4 O4 Cs3 106.7(8) . . ?
C5 O5 Cs3 130.9(8) . 2 ?
C5 O5 Cs2 119.7(10) . 2_554 ?
Cs3 O5 Cs2 82.0(2) 2 2_554 ?
C6 O6 Cs3 134.4(8) . 2_565 ?
C7 O7 Cs3 139.0(8) . . ?
C8 O8 Cs3 126.1(9) . 1_655 ?
C8 O8 Cs2 133.3(10) . 1_656 ?
Cs3 O8 Cs2 79.4(2) 1_655 1_656 ?
C9 O9 Cs3 113.5(8) . 2_565 ?
C9 O9 Cs1 106.5(9) . 2_565 ?
Cs3 O9 Cs1 82.8(2) 2_565 2_565 ?
C10 O10 Cs2 142.7(8) . 1_556 ?
C11 O11 Cs2 126.9(8) . 1_656 ?
C11 O11 Cs1 122.3(8) . 2 ?
Cs2 O11 Cs1 91.0(3) 1_656 2 ?
C11 O11 Cs1 106.5(9) . 1_656 ?
Cs2 O11 Cs1 105.2(3) 1_656 1_656 ?
Cs1 O11 Cs1 101.5(3) 2 1_656 ?
C12 O12 Cs1 145.2(7) . 2_565 ?
Cs1 OH1 Cs3 159.3(5) . 2_565 ?
Cs1 OH1 Cs3 89.2(3) . . ?
Cs3 OH1 Cs3 111.4(4) 2_565 . ?
Cs1 OH2 Cs3 97.3(3) . . ?
Cs1 OH2 Cs2 84.5(3) . 2_454 ?
Cs3 OH2 Cs2 178.2(4) . 2_454 ?
Cs2 OH3 Cs3 80.1(3) . 1_554 ?

_refine_diff_density_max         3.419
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.298



