#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:23:13 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248905.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248905
loop_
_publ_author_name
'Wang, Xinyue'
'Wang, Dandan'
'Liu, Yujie'
'Wang, Jinhui'
_publ_section_title
;
 Alkali-metal isocyanurate Cs3(H2C3N3O3)3(H3C3N3O3)·3H2O: synthesis
 and characterization
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              3948
_journal_page_last               3953
_journal_paper_doi               10.1039/D4CE00497C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H15 Cs3 N12 O15'
_chemical_formula_sum            'C12 H15 Cs3 N12 O15'
_chemical_formula_weight         966.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.159(3)
_cell_angle_beta                 104.074(3)
_cell_angle_gamma                111.527(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4643(11)
_cell_length_b                   10.4975(11)
_cell_length_c                   13.6002(14)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.33
_cell_volume                     1303.1(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8309.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00106(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0070P)²+2.2639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5150
_reflns_number_total             7716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00497c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7248905.cif.'
_cod_database_code               7248905
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 N4-H4 = N6-H6
 0.8 with sigma of 0.02
 O14_$1-H14A_$1 = O13-H13A = O13-H13B
 0.86 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.20689(3) 0.79201(3) 0.14217(3) 0.03497(9) Uani 1 1 d . . . . .
Cs2 Cs 0.61033(3) 0.18472(3) 0.17393(3) 0.04036(9) Uani 1 1 d . . . . .
Cs3 Cs 1.20854(3) 0.72361(3) 0.45861(3) 0.04113(9) Uani 1 1 d . . . . .
O9 O 0.9134(3) 0.7621(3) 0.3841(3) 0.0332(7) Uani 1 1 d . . . . .
O10 O 0.8344(3) 0.0577(3) 0.3668(3) 0.0397(8) Uani 1 1 d . . . . .
O6 O 0.9263(3) 0.8316(3) 0.1214(3) 0.0370(8) Uani 1 1 d . . . . .
O3 O 0.2772(3) 0.1083(3) 0.1412(3) 0.0371(8) Uani 1 1 d . . . . .
O12 O 1.2277(3) 0.4361(3) 0.3714(3) 0.0358(8) Uani 1 1 d . . . . .
O5 O 0.5496(3) 0.4512(3) 0.1362(3) 0.0348(8) Uani 1 1 d . . . . .
O8 O 0.5352(3) 0.3705(3) 0.3781(3) 0.0373(8) Uani 1 1 d . . . . .
O11 O 1.2500(3) 0.0126(3) 0.3740(3) 0.0405(8) Uani 1 1 d . . . . .
O2 O -0.1588(3) 0.1270(3) 0.0928(3) 0.0360(8) Uani 1 1 d . . . . .
O7 O 0.4769(3) 0.7748(3) 0.3590(3) 0.0429(9) Uani 1 1 d . . . . .
O4 O 0.4902(3) 0.8449(3) 0.0815(3) 0.0394(8) Uani 1 1 d . . . . .
O1 O 0.2351(3) 0.5158(3) 0.1127(3) 0.0406(9) Uani 1 1 d . . . . .
N2 N 0.0589(4) 0.1192(4) 0.1204(3) 0.0278(9) Uani 1 1 d . . . . .
N6 N 0.7088(4) 0.8382(4) 0.1020(3) 0.0292(9) Uani 1 1 d D . . . .
N12 N 1.2409(4) 0.2263(4) 0.3741(3) 0.0268(8) Uani 1 1 d . . . . .
N3 N 0.2565(4) 0.3140(4) 0.1294(3) 0.0285(9) Uani 1 1 d . . . . .
N9 N 0.6965(4) 0.7715(4) 0.3703(3) 0.0276(8) Uani 1 1 d . . . . .
N5 N 0.7435(4) 0.6353(3) 0.1277(3) 0.0285(8) Uani 1 1 d . . . . .
O15 O 0.5233(4) 0.0569(4) 0.3536(4) 0.0522(11) Uani 1 1 d . . . . .
N10 N 1.0263(4) 0.2534(3) 0.3700(3) 0.0303(9) Uani 1 1 d . . . . .
N1 N 0.0305(4) 0.3276(3) 0.1011(3) 0.0301(9) Uani 1 1 d . . . . .
N4 N 0.5209(4) 0.6488(4) 0.1118(3) 0.0281(8) Uani 1 1 d D . . . .
N8 N 0.7274(4) 0.5659(4) 0.3831(3) 0.0283(8) Uani 1 1 d . . . . .
N11 N 1.0424(4) 0.0367(4) 0.3698(3) 0.0309(9) Uani 1 1 d . . . . .
N7 N 0.5045(4) 0.5721(4) 0.3688(3) 0.0307(9) Uani 1 1 d . . . . .
O13 O -0.0381(5) 0.5435(4) 0.1965(4) 0.0552(11) Uani 1 1 d D . . . .
O14 O 0.8966(5) 0.4355(5) 0.3533(4) 0.0593(12) Uani 1 1 d D . . . .
C5 C 0.6049(4) 0.5737(4) 0.1255(3) 0.0253(9) Uani 1 1 d . . . . .
C2 C -0.0278(5) 0.1919(4) 0.1048(3) 0.0268(9) Uani 1 1 d . . . . .
C12 C 1.1642(5) 0.3102(4) 0.3716(3) 0.0256(9) Uani 1 1 d . . . . .
C9 C 0.7869(4) 0.7023(4) 0.3790(3) 0.0262(9) Uani 1 1 d . . . . .
C3 C 0.2030(4) 0.1757(4) 0.1307(3) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.5674(5) 0.7817(4) 0.0971(3) 0.0268(9) Uani 1 1 d . . . . .
C8 C 0.5863(5) 0.4955(4) 0.3767(4) 0.0282(10) Uani 1 1 d . . . . .
C11 C 1.1828(5) 0.0870(4) 0.3725(3) 0.0268(9) Uani 1 1 d . . . . .
C6 C 0.7986(4) 0.7689(4) 0.1173(3) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.5552(5) 0.7112(4) 0.3661(4) 0.0287(10) Uani 1 1 d . . . . .
C1 C 0.1726(5) 0.3904(4) 0.1140(4) 0.0296(10) Uani 1 1 d . . . . .
C10 C 0.9625(5) 0.1161(4) 0.3691(4) 0.0288(10) Uani 1 1 d . . . . .
H4 H 0.440(2) 0.612(4) 0.109(3) 0.015(11) Uiso 1 1 d D . . . .
H11 H 1.008(4) -0.046(4) 0.373(3) 0.023(12) Uiso 1 1 d . . . . .
H3 H 0.340(5) 0.355(5) 0.135(4) 0.032(14) Uiso 1 1 d . . . . .
H2 H 0.022(4) 0.041(4) 0.121(3) 0.022(12) Uiso 1 1 d . . . . .
H6 H 0.741(5) 0.919(3) 0.096(4) 0.037(14) Uiso 1 1 d D . . . .
H9 H 0.732(4) 0.853(4) 0.370(3) 0.020(11) Uiso 1 1 d . . . . .
H12 H 1.319(5) 0.262(5) 0.371(4) 0.053(17) Uiso 1 1 d . . . . .
H15A H 0.454(7) 0.067(7) 0.365(5) 0.09(3) Uiso 1 1 d . . . . .
H15B H 0.521(7) -0.018(7) 0.362(5) 0.09(3) Uiso 1 1 d . . . . .
H14A H 0.941(5) 0.381(5) 0.363(4) 0.063(18) Uiso 1 1 d D . . . .
H8 H 0.777(6) 0.517(6) 0.382(5) 0.08(2) Uiso 1 1 d . . . . .
H13A H -0.040(7) 0.478(5) 0.150(4) 0.09(3) Uiso 1 1 d D . . . .
H13B H -0.109(4) 0.547(6) 0.152(4) 0.07(2) Uiso 1 1 d D . . . .
H14B H 0.928(6) 0.475(6) 0.313(4) 0.050(19) Uiso 1 1 d . . . . .
H7 H 0.416(6) 0.530(5) 0.365(4) 0.062(18) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O6 Cs1 Cs3 88.11(6) 1_455 1_455 ?
O6 Cs1 O3 72.63(8) 1_455 1_565 ?
O6 Cs1 O11 71.52(8) 1_455 1_465 ?
O6 Cs1 O2 80.97(8) 1_455 2_565 ?
O6 Cs1 O7 133.83(8) 1_455 . ?
O6 Cs1 O4 150.71(8) 1_455 . ?
O6 Cs1 O15 114.65(9) 1_455 1_565 ?
O6 Cs1 N1 64.99(9) 1_455 2_565 ?
O6 Cs1 O13 66.12(9) 1_455 . ?
O6 Cs1 C2 64.11(9) 1_455 2_565 ?
O3 Cs1 Cs3 111.24(6) 1_565 1_455 ?
O3 Cs1 O11 63.93(8) 1_565 1_465 ?
O3 Cs1 O2 62.14(8) 1_565 2_565 ?
O3 Cs1 O7 109.87(8) 1_565 . ?
O3 Cs1 O4 85.21(7) 1_565 . ?
O3 Cs1 O15 64.07(9) 1_565 1_565 ?
O3 Cs1 N1 92.44(8) 1_565 2_565 ?
O3 Cs1 O13 135.48(9) 1_565 . ?
O3 Cs1 C2 70.49(9) 1_565 2_565 ?
O11 Cs1 Cs3 47.43(5) 1_465 1_455 ?
O11 Cs1 O7 69.47(7) 1_465 . ?
O11 Cs1 O15 46.55(8) 1_465 1_565 ?
O11 Cs1 C2 123.42(8) 1_465 2_565 ?
O2 Cs1 Cs3 168.53(5) 2_565 1_455 ?
O2 Cs1 O11 124.49(7) 2_565 1_465 ?
O2 Cs1 O7 142.72(7) 2_565 . ?
O2 Cs1 O15 114.73(8) 2_565 1_565 ?
O2 Cs1 C2 20.77(8) 2_565 2_565 ?
O7 Cs1 Cs3 46.94(5) . 1_455 ?
O7 Cs1 O15 45.82(8) . 1_565 ?
O4 Cs1 Cs3 118.29(6) . 1_455 ?
O4 Cs1 O11 115.88(8) . 1_465 ?
O4 Cs1 O2 71.68(8) . 2_565 ?
O4 Cs1 O7 71.36(8) . . ?
O4 Cs1 O15 69.72(9) . 1_565 ?
O4 Cs1 N1 97.95(9) . 2_565 ?
O4 Cs1 O13 139.21(9) . . ?
O4 Cs1 C2 90.85(9) . 2_565 ?
O1 Cs1 Cs3 81.93(7) . 1_455 ?
O1 Cs1 O6 126.60(8) . 1_455 ?
O1 Cs1 O3 158.26(8) . 1_565 ?
O1 Cs1 O11 127.82(9) . 1_465 ?
O1 Cs1 O2 107.40(8) . 2_565 ?
O1 Cs1 O7 65.81(8) . . ?
O1 Cs1 O4 73.18(8) . . ?
O1 Cs1 O15 108.96(9) . 1_565 ?
O1 Cs1 N1 88.34(9) . 2_565 ?
O1 Cs1 O13 66.23(9) . . ?
O1 Cs1 C2 106.79(10) . 2_565 ?
O15 Cs1 Cs3 66.80(7) 1_565 1_455 ?
N1 Cs1 Cs3 137.31(6) 2_565 1_455 ?
N1 Cs1 O11 135.18(8) 2_565 1_465 ?
N1 Cs1 O2 39.28(7) 2_565 2_565 ?
N1 Cs1 O7 153.79(7) 2_565 . ?
N1 Cs1 O15 153.63(9) 2_565 1_565 ?
N1 Cs1 C2 22.54(8) 2_565 2_565 ?
O13 Cs1 Cs3 52.96(9) . 1_455 ?
O13 Cs1 O11 87.18(10) . 1_465 ?
O13 Cs1 O2 124.05(10) . 2_565 ?
O13 Cs1 O7 88.14(10) . . ?
O13 Cs1 O15 119.75(11) . 1_565 ?
O13 Cs1 N1 85.08(11) . 2_565 ?
O13 Cs1 C2 104.21(11) . 2_565 ?
C2 Cs1 Cs3 150.81(7) 2_565 1_455 ?
C2 Cs1 O7 161.94(8) 2_565 . ?
C2 Cs1 O15 131.43(9) 2_565 1_565 ?
Cs1 Cs2 Cs3 93.887(9) 1_545 2_766 ?
O10 Cs2 Cs1 88.88(4) . 1_545 ?
O10 Cs2 Cs3 43.92(5) . 2_766 ?
O10 Cs2 C4 155.47(8) . 2_665 ?
O3 Cs2 Cs1 43.21(5) . 1_545 ?
O3 Cs2 Cs3 100.58(6) . 2_766 ?
O3 Cs2 O10 123.12(7) . . ?
O3 Cs2 O8 64.37(8) . . ?
O3 Cs2 O4 82.99(8) . 2_665 ?
O3 Cs2 O4 82.76(7) . 1_545 ?
O3 Cs2 O14 129.15(9) . . ?
O3 Cs2 C4 70.70(8) . 2_665 ?
O5 Cs2 Cs1 114.41(5) . 1_545 ?
O5 Cs2 Cs3 104.37(6) . 2_766 ?
O5 Cs2 O10 143.82(8) . . ?
O5 Cs2 O3 71.43(7) . . ?
O5 Cs2 O8 62.90(8) . . ?
O5 Cs2 O4 71.79(8) . 2_665 ?
O5 Cs2 O4 142.67(8) . 1_545 ?
O5 Cs2 O14 80.44(9) . . ?
O5 Cs2 C4 56.30(8) . 2_665 ?
O8 Cs2 Cs1 88.51(4) . 1_545 ?
O8 Cs2 Cs3 48.77(5) . 2_766 ?
O8 Cs2 O10 92.14(7) . . ?
O8 Cs2 C4 112.39(8) . 2_665 ?
O2 Cs2 Cs1 115.41(5) 1_655 1_545 ?
O2 Cs2 Cs3 105.07(6) 1_655 2_766 ?
O2 Cs2 O10 68.13(8) 1_655 . ?
O2 Cs2 O3 148.01(8) 1_655 . ?
O2 Cs2 O5 118.99(8) 1_655 . ?
O2 Cs2 O8 147.53(8) 1_655 . ?
O2 Cs2 O4 71.89(7) 1_655 1_545 ?
O2 Cs2 O4 73.38(8) 1_655 2_665 ?
O2 Cs2 O15 119.63(10) 1_655 . ?
O2 Cs2 O14 82.76(9) 1_655 . ?
O2 Cs2 C4 89.82(9) 1_655 2_665 ?
O4 Cs2 Cs1 92.19(5) 2_665 1_545 ?
O4 Cs2 Cs1 43.53(5) 1_545 1_545 ?
O4 Cs2 Cs3 173.78(5) 2_665 2_766 ?
O4 Cs2 Cs3 106.58(6) 1_545 2_766 ?
O4 Cs2 O10 73.18(7) 1_545 . ?
O4 Cs2 O10 137.68(7) 2_665 . ?
O4 Cs2 O8 130.18(7) 2_665 . ?
O4 Cs2 O8 128.48(7) 1_545 . ?
O4 Cs2 O4 78.83(8) 1_545 2_665 ?
O4 Cs2 O14 136.64(9) 1_545 . ?
O4 Cs2 C4 90.25(9) 1_545 2_665 ?
O4 Cs2 C4 17.81(7) 2_665 2_665 ?
O15 Cs2 Cs1 52.69(8) . 1_545 ?
O15 Cs2 Cs3 41.19(8) . 2_766 ?
O15 Cs2 O10 54.26(9) . . ?
O15 Cs2 O3 70.26(10) . . ?
O15 Cs2 O5 117.83(10) . . ?
O15 Cs2 O8 56.92(9) . . ?
O15 Cs2 O4 75.63(10) . 1_545 ?
O15 Cs2 O4 144.85(10) . 2_665 ?
O15 Cs2 O14 87.94(12) . . ?
O15 Cs2 C4 139.77(10) . 2_665 ?
O14 Cs2 Cs1 140.62(8) . 1_545 ?
O14 Cs2 Cs3 46.77(8) . 2_766 ?
O14 Cs2 O10 64.80(9) . . ?
O14 Cs2 O8 65.22(9) . . ?
O14 Cs2 O4 127.10(10) . 2_665 ?
O14 Cs2 C4 124.97(10) . 2_665 ?
C4 Cs2 Cs1 91.28(6) 2_665 1_545 ?
C4 Cs2 Cs3 160.20(6) 2_665 2_766 ?
O9 Cs3 O10 65.04(8) . 2_766 ?
O9 Cs3 O8 155.30(7) . 2_766 ?
O9 Cs3 O11 66.84(7) . 1_565 ?
O9 Cs3 O7 131.81(8) . 1_655 ?
O9 Cs3 N10 55.00(8) . 2_766 ?
O9 Cs3 O13 60.49(8) . 1_655 ?
O9 Cs3 O14 61.23(8) . . ?
O9 Cs3 O14 91.74(9) . 2_766 ?
O9 Cs3 C10 52.64(9) . 2_766 ?
O10 Cs3 O8 101.36(8) 2_766 2_766 ?
O10 Cs3 O11 73.22(8) 2_766 1_565 ?
O10 Cs3 O7 130.17(8) 2_766 1_655 ?
O10 Cs3 N10 36.29(7) 2_766 2_766 ?
O10 Cs3 O13 125.48(8) 2_766 1_655 ?
O10 Cs3 O14 108.12(9) 2_766 . ?
O10 Cs3 O14 69.11(9) 2_766 2_766 ?
O10 Cs3 C10 18.17(8) 2_766 2_766 ?
O12 Cs3 O9 121.38(8) . . ?
O12 Cs3 O10 153.24(8) . 2_766 ?
O12 Cs3 O8 61.74(8) . 2_766 ?
O12 Cs3 O11 133.50(8) . 1_565 ?
O12 Cs3 O7 67.65(7) . 1_655 ?
O12 Cs3 N10 122.41(7) . 2_766 ?
O12 Cs3 O13 68.03(9) . 1_655 ?
O12 Cs3 O14 63.12(8) . . ?
O12 Cs3 O14 84.39(9) . 2_766 ?
O12 Cs3 C10 142.59(8) . 2_766 ?
O8 Cs3 N10 101.50(8) 2_766 2_766 ?
O8 Cs3 O13 129.75(8) 2_766 1_655 ?
O8 Cs3 C10 108.42(9) 2_766 2_766 ?
O11 Cs3 O8 131.31(7) 1_565 2_766 ?
O11 Cs3 N10 100.08(7) 1_565 2_766 ?
O11 Cs3 O13 83.76(9) 1_565 1_655 ?
O11 Cs3 O14 141.89(9) 1_565 2_766 ?
O11 Cs3 O14 119.68(10) 1_565 . ?
O11 Cs3 C10 81.50(8) 1_565 2_766 ?
O7 Cs3 O8 72.86(8) 1_655 2_766 ?
O7 Cs3 O11 75.24(7) 1_655 1_565 ?
O7 Cs3 N10 165.18(8) 1_655 2_766 ?
O7 Cs3 O13 87.54(9) 1_655 1_655 ?
O7 Cs3 O14 120.88(9) 1_655 . ?
O7 Cs3 O14 135.77(9) 1_655 2_766 ?
O7 Cs3 C10 147.78(8) 1_655 2_766 ?
O15 Cs3 O9 122.15(10) 2_766 . ?
O15 Cs3 O10 59.97(10) 2_766 2_766 ?
O15 Cs3 O12 115.71(10) 2_766 . ?
O15 Cs3 O8 56.83(9) 2_766 2_766 ?
O15 Cs3 O11 81.29(10) 2_766 1_565 ?
O15 Cs3 O7 77.96(10) 2_766 1_655 ?
O15 Cs3 N10 87.47(10) 2_766 2_766 ?
O15 Cs3 O13 161.36(10) 2_766 1_655 ?
O15 Cs3 O14 84.92(11) 2_766 2_766 ?
O15 Cs3 O14 153.56(11) 2_766 . ?
O15 Cs3 C10 76.71(10) 2_766 2_766 ?
N10 Cs3 C10 20.24(7) 2_766 2_766 ?
O13 Cs3 N10 106.12(9) 1_655 2_766 ?
O13 Cs3 C10 111.99(9) 1_655 2_766 ?
O14 Cs3 O8 63.68(8) 2_766 2_766 ?
O14 Cs3 O8 108.12(9) . 2_766 ?
O14 Cs3 N10 43.74(8) 2_766 2_766 ?
O14 Cs3 N10 73.77(9) . 2_766 ?
O14 Cs3 O13 113.71(11) 2_766 1_655 ?
O14 Cs3 O13 45.07(10) . 1_655 ?
O14 Cs3 O14 68.65(14) . 2_766 ?
O14 Cs3 C10 60.74(9) 2_766 2_766 ?
O14 Cs3 C10 89.95(10) . 2_766 ?
C9 O9 Cs3 138.6(3) . . ?
Cs3 O10 Cs2 82.86(6) 2_766 . ?
C10 O10 Cs2 107.8(3) . . ?
C10 O10 Cs3 106.1(3) . 2_766 ?
C6 O6 Cs1 142.4(3) . 1_655 ?
Cs1 O3 Cs2 92.78(7) 1_545 . ?
C3 O3 Cs1 133.3(3) . 1_545 ?
C3 O3 Cs2 134.0(3) . . ?
C12 O12 Cs3 135.1(3) . . ?
C5 O5 Cs2 144.3(3) . . ?
Cs3 O8 Cs2 82.43(6) 2_766 . ?
C8 O8 Cs2 106.0(3) . . ?
C8 O8 Cs3 112.7(3) . 2_766 ?
Cs3 O11 Cs1 82.30(7) 1_545 1_645 ?
C11 O11 Cs1 119.5(3) . 1_645 ?
C11 O11 Cs3 131.4(3) . 1_545 ?
Cs2 O2 Cs1 103.94(8) 1_455 2_565 ?
C2 O2 Cs1 84.0(3) . 2_565 ?
C2 O2 Cs2 137.0(3) . 1_455 ?
Cs3 O7 Cs1 79.79(7) 1_455 . ?
C7 O7 Cs1 133.9(3) . . ?
C7 O7 Cs3 126.3(3) . 1_455 ?
Cs1 O4 Cs2 104.82(9) . 2_665 ?
Cs1 O4 Cs2 91.11(8) . 1_565 ?
Cs2 O4 Cs2 101.17(8) 1_565 2_665 ?
C4 O4 Cs1 127.3(3) . . ?
C4 O4 Cs2 106.2(3) . 2_665 ?
C4 O4 Cs2 122.6(3) . 1_565 ?
C1 O1 Cs1 141.8(3) . . ?
C3 N2 C2 124.1(4) . . ?
C4 N6 C6 124.5(3) . . ?
C11 N12 C12 123.7(4) . . ?
C3 N3 C1 123.8(4) . . ?
C7 N9 C9 124.3(4) . . ?
C5 N5 C6 120.0(3) . . ?
Cs2 O15 Cs1 84.48(11) . 1_545 ?
Cs2 O15 Cs3 97.83(11) . 2_766 ?
Cs3 O15 Cs1 177.64(14) 2_766 1_545 ?
C12 N10 Cs3 140.5(3) . 2_766 ?
C12 N10 C10 120.1(4) . . ?
C10 N10 Cs3 80.2(2) . 2_766 ?
C2 N1 Cs1 84.4(3) . 2_565 ?
C1 N1 Cs1 119.0(3) . 2_565 ?
C1 N1 C2 119.0(4) . . ?
C4 N4 C5 124.3(4) . . ?
C9 N8 C8 123.8(4) . . ?
C11 N11 C10 124.8(4) . . ?
C7 N7 C8 124.4(4) . . ?
Cs1 O13 Cs3 81.19(10) . 1_455 ?
Cs2 O14 Cs3 89.27(11) . 2_766 ?
Cs2 O14 Cs3 159.34(17) . . ?
Cs3 O14 Cs3 111.35(14) . 2_766 ?
O5 C5 N5 122.4(4) . . ?
O5 C5 N4 118.7(4) . . ?
N5 C5 N4 118.9(4) . . ?
O2 C2 Cs1 75.3(3) . 2_565 ?
O2 C2 N2 118.0(4) . . ?
O2 C2 N1 122.4(4) . . ?
N2 C2 Cs1 123.5(3) . 2_565 ?
N1 C2 Cs1 73.0(2) . 2_565 ?
N1 C2 N2 119.7(4) . . ?
O12 C12 N12 118.2(4) . . ?
O12 C12 N10 122.6(4) . . ?
N10 C12 N12 119.2(4) . . ?
O9 C9 N9 121.5(4) . . ?
O9 C9 N8 122.3(4) . . ?
N8 C9 N9 116.2(4) . . ?
O3 C3 N2 123.2(4) . . ?
O3 C3 N3 123.3(4) . . ?
N3 C3 N2 113.5(4) . . ?
O4 C4 Cs2 56.0(3) . 2_665 ?
O4 C4 N6 122.9(4) . . ?
O4 C4 N4 123.5(4) . . ?
N6 C4 Cs2 100.1(3) . 2_665 ?
N6 C4 N4 113.6(4) . . ?
N4 C4 Cs2 116.1(3) . 2_665 ?
O8 C8 N8 121.9(4) . . ?
O8 C8 N7 121.8(4) . . ?
N8 C8 N7 116.3(4) . . ?
O11 C11 N12 123.8(4) . . ?
O11 C11 N11 122.5(4) . . ?
N11 C11 N12 113.7(4) . . ?
O6 C6 N6 118.9(4) . . ?
O6 C6 N5 122.6(4) . . ?
N5 C6 N6 118.6(4) . . ?
O7 C7 N9 123.3(4) . . ?
O7 C7 N7 121.7(4) . . ?
N9 C7 N7 115.0(4) . . ?
O1 C1 N3 117.1(4) . . ?
O1 C1 N1 123.1(4) . . ?
N1 C1 N3 119.8(4) . . ?
O10 C10 Cs3 55.7(2) . 2_766 ?
O10 C10 N10 122.7(4) . . ?
O10 C10 N11 118.8(4) . . ?
N10 C10 Cs3 79.5(2) . 2_766 ?
N10 C10 N11 118.5(4) . . ?
N11 C10 Cs3 141.6(3) . 2_766 ?
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 Cs3 4.4595(6) 1_455 ?
Cs1 O6 3.066(3) 1_455 ?
Cs1 O3 3.129(3) 1_565 ?
Cs1 O11 3.461(3) 1_465 ?
Cs1 O2 3.390(3) 2_565 ?
Cs1 O7 3.632(4) . ?
Cs1 O4 3.145(3) . ?
Cs1 O1 3.002(3) . ?
Cs1 O15 3.648(4) 1_565 ?
Cs1 N1 3.350(4) 2_565 ?
Cs1 O13 3.238(4) . ?
Cs1 C2 3.486(4) 2_565 ?
Cs2 Cs1 4.5650(6) 1_545 ?
Cs2 Cs3 4.7100(7) 2_766 ?
Cs2 O10 3.802(3) . ?
Cs2 O3 3.176(3) . ?
Cs2 O5 3.170(3) . ?
Cs2 O8 3.575(3) . ?
Cs2 O2 3.098(3) 1_655 ?
Cs2 O4 3.249(3) 1_545 ?
Cs2 O4 3.308(4) 2_665 ?
Cs2 O15 3.117(4) . ?
Cs2 O14 3.270(5) . ?
Cs2 C4 3.832(5) 2_665 ?
Cs3 O9 3.200(3) . ?
Cs3 O10 3.293(3) 2_766 ?
Cs3 O12 3.178(3) . ?
Cs3 O8 3.574(3) 2_766 ?
Cs3 O11 3.314(3) 1_565 ?
Cs3 O7 3.311(3) 1_655 ?
Cs3 O15 3.131(4) 2_766 ?
Cs3 N10 3.821(3) 2_766 ?
Cs3 O13 3.602(5) 1_655 ?
Cs3 O14 3.332(5) . ?
Cs3 O14 3.432(5) 2_766 ?
Cs3 C10 3.829(4) 2_766 ?
O9 C9 1.218(5) . ?
O10 Cs3 3.293(3) 2_766 ?
O10 C10 1.243(5) . ?
O6 Cs1 3.066(3) 1_655 ?
O6 C6 1.237(5) . ?
O3 Cs1 3.129(3) 1_545 ?
O3 C3 1.225(5) . ?
O12 C12 1.243(4) . ?
O5 C5 1.248(4) . ?
O8 Cs3 3.574(3) 2_766 ?
O8 C8 1.227(5) . ?
O11 Cs1 3.461(3) 1_645 ?
O11 Cs3 3.314(3) 1_545 ?
O11 C11 1.227(5) . ?
O2 Cs1 3.390(3) 2_565 ?
O2 Cs2 3.098(3) 1_455 ?
O2 C2 1.243(5) . ?
O7 Cs3 3.311(3) 1_455 ?
O7 C7 1.227(5) . ?
O4 Cs2 3.249(3) 1_565 ?
O4 Cs2 3.308(4) 2_665 ?
O4 C4 1.221(5) . ?
O1 C1 1.242(5) . ?
N2 C2 1.382(5) . ?
N2 C3 1.365(5) . ?
N6 C4 1.357(5) . ?
N6 C6 1.380(5) . ?
N12 C12 1.392(5) . ?
N12 C11 1.356(5) . ?
N3 C3 1.356(5) . ?
N3 C1 1.390(5) . ?
N9 C9 1.383(5) . ?
N9 C7 1.362(5) . ?
N5 C5 1.345(5) . ?
N5 C6 1.349(5) . ?
O15 Cs1 3.648(4) 1_545 ?
O15 Cs3 3.131(4) 2_766 ?
N10 Cs3 3.821(3) 2_766 ?
N10 C12 1.336(5) . ?
N10 C10 1.344(5) . ?
N1 Cs1 3.350(4) 2_565 ?
N1 C2 1.343(5) . ?
N1 C1 1.341(5) . ?
N4 C5 1.378(5) . ?
N4 C4 1.360(5) . ?
N8 C9 1.351(5) . ?
N8 C8 1.361(5) . ?
N11 C11 1.356(5) . ?
N11 C10 1.379(5) . ?
N7 C8 1.369(5) . ?
N7 C7 1.368(5) . ?
O13 Cs3 3.602(5) 1_455 ?
O14 Cs3 3.432(5) 2_766 ?
C2 Cs1 3.486(4) 2_565 ?
C4 Cs2 3.832(5) 2_665 ?
C10 Cs3 3.829(4) 2_766 ?
