#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:33:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572715.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_1572715
loop_
_publ_author_name
'Larsen, Emil Mickey Hilligsøe'
'Brock-Nannestad, Theis'
'Skibsted, Jørgen'
'Reinholdt, Anders'
'Bendix, Jesper'
_publ_section_title
;
A homoleptic AgIII complex stabilized by succinimidate
ligands.
;
_journal_issue 43
_journal_name_full 'Chemical science'
_journal_page_first 18067
_journal_page_last 18075
_journal_paper_doi 10.1039/d4sc04843a
_journal_volume 15
_journal_year 2024
_chemical_formula_moiety 'C16 H16 Ag Cs N4 O8, 4(H2 O)'
_chemical_formula_sum 'C16 H24 Ag Cs N4 O12'
_chemical_formula_weight 705.17
_space_group_crystal_system tetragonal
_space_group_IT_number 87
_space_group_name_Hall '-I 4'
_space_group_name_H-M_alt 'I 4/m'
_atom_sites_solution_hydrogens mixed
_audit_creation_date 2018-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC. 2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.3504(5)
_cell_length_b 11.3504(5)
_cell_length_c 8.7443(4)
_cell_measurement_reflns_used 6092
_cell_measurement_temperature 122(2)
_cell_measurement_theta_max 28.277
_cell_measurement_theta_min 2.538
_cell_volume 1126.54(9)
_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 'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature 122(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0203
_diffrn_reflns_av_unetI/netI 0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 6759
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 28.277
_diffrn_reflns_theta_min 2.538
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 2.558
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.5634
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.7555.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour 'clear yellow'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 2.079
_exptl_crystal_description needle
_exptl_crystal_F_000 692
_exptl_crystal_size_max 0.454
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.141
_refine_diff_density_max 2.404
_refine_diff_density_min -0.961
_refine_diff_density_rms 0.110
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.133
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 47
_refine_ls_number_reflns 748
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.133
_refine_ls_R_factor_all 0.0230
_refine_ls_R_factor_gt 0.0218
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+6.5471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0511
_refine_ls_wR_factor_ref 0.0518
_reflns_Friedel_coverage 0.000
_reflns_number_gt 697
_reflns_number_total 748
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc04843a2.cif
_cod_data_source_block mo_d8v1602_0m-test
_cod_depositor_comments
'Adding full bibliography for 1572714--1572719.cif.'
_cod_original_cell_volume 1126.54(11)
_cod_database_code 1572715
_shelxl_version_number 2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max 0.714
_shelx_estimated_absorpt_t_min 0.390
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All Ag(H) groups
2.a Secondary CH2 refined with riding coordinates:
C2(H2A,H2B)
;
_shelx_res_file
;
TITL
CELL 0.71073 11.3504 11.3504 8.7443 90 90 90
ZERR 2 0.0005 0.0005 0.0004 0 0 0
LATT 2
SYMM -Y,+X,+Z
SYMM -X,-Y,+Z
SYMM +Y,-X,+Z
SFAC C H Ag Cs N O
UNIT 32 48 2 2 8 24
L.S. 50
PLAN 20
SIZE 0.141 0.17 0.454
TEMP -151(2)
MORE -1
BOND $H
CONF
fmap 2
acta 52
OMIT 0 1 3
OMIT 1 2 3
OMIT -2 5 1
REM
REM
REM
WGHT 0.018000 6.547100
FVAR 0.30573
CS1 4 0.500000 0.500000 0.500000 10.12500 0.01319 0.01319 =
0.00991 0.00000 0.00000 0.00000
O1 6 0.573209 0.309575 0.740545 11.00000 0.03121 0.01458 =
0.01137 0.00075 -0.00077 0.00617
O2 6 0.643354 0.153128 0.500000 10.50000 0.02461 0.02025 =
0.01768 0.00000 0.00000 0.00722
C2 1 0.628588 0.149760 0.912963 11.00000 0.01755 0.00759 =
0.01360 -0.00055 0.00030 0.00457
AFIX 23
H2A 2 0.708853 0.135684 0.872598 11.00000 -1.20000
H2B 2 0.575035 0.088338 0.872601 11.00000 -1.20000
AFIX 0
C1 1 0.585415 0.271783 0.870021 11.00000 0.01012 0.00669 =
0.01308 -0.00179 0.00027 0.00143
N1 5 0.562365 0.334327 1.000000 10.50000 0.00824 0.00474 =
0.00996 0.00000 0.00000 0.00229
AG1 3 0.500000 0.500000 1.000000 10.12500 0.00314 0.00314 =
0.00650 0.00000 0.00000 0.00000
H2 2 0.623825 0.189748 0.431903 11.00000 -1.20000
HKLF 4
REM
REM R1 = 0.0218 for 697 Fo > 4sig(Fo) and 0.0230 for all 748 data
REM 47 parameters refined using 0 restraints
END
WGHT 0.0180 6.5508
REM Highest difference peak 2.404, deepest hole -0.961, 1-sigma level 0.110
Q1 1 0.5000 0.5000 0.6705 10.25000 0.05 2.40
Q2 1 0.5430 0.3826 1.0000 10.50000 0.05 0.45
Q3 1 0.5000 0.5000 1.1730 10.25000 0.05 0.42
Q4 1 0.6002 0.2163 0.8805 11.00000 0.05 0.40
Q5 1 0.5684 0.3063 0.9262 11.00000 0.05 0.38
Q6 1 0.6024 0.4393 1.0266 11.00000 0.05 0.30
Q7 1 0.5473 0.5863 0.5000 10.50000 0.05 0.30
Q8 1 0.5620 0.2953 0.8047 11.00000 0.05 0.25
Q9 1 0.6232 0.1466 1.0000 10.50000 0.05 0.23
Q10 1 0.5466 0.3238 0.7299 11.00000 0.05 0.22
Q11 1 0.4588 0.4424 1.1275 11.00000 0.05 0.22
Q12 1 0.7342 0.1697 1.0000 10.50000 0.05 0.22
Q13 1 0.5185 0.3402 0.7410 11.00000 0.05 0.21
Q14 1 0.4139 0.5765 0.5000 10.50000 0.05 0.21
Q15 1 0.5654 0.3482 0.7262 11.00000 0.05 0.19
Q16 1 0.5531 0.5555 0.5928 11.00000 0.05 0.19
Q17 1 0.5771 0.2787 0.7162 11.00000 0.05 0.19
Q18 1 0.6232 0.3144 0.7207 11.00000 0.05 0.18
Q19 1 0.6065 0.3661 0.7535 11.00000 0.05 0.16
Q20 1 0.6028 0.0786 0.4533 11.00000 0.05 0.16
;
_shelx_res_checksum 17027
_shelx_hkl_file
;
1 1 0 3530.25 82.49
1 -1 0 3234.68 83.19
-1 -1 0 3656.33 82.49
2 0 0 1591.14 38.30
2 0 0 1627.34 39.10
2 0 0 1652.83 38.40
-2 0 0 1561.54 38.70
2 2 0 735.03 17.80
2 2 0 755.72 18.00
-2 -2 0 756.62 18.00
-2 2 0 740.73 17.70
2 -2 0 753.72 17.70
-2 -2 0 753.42 17.80
3 1 0 9999.00 228.88
-1 3 0 9495.15 227.78
3 1 0 9596.74 228.58
-3 1 0 161.58 4.10
3 -1 0 161.98 4.20
3 -1 0 158.38 4.00
-3 1 0 157.38 4.20
1 3 0 163.78 4.50
1 3 0 146.39 4.10
-1 -3 0 160.08 4.10
-3 -3 0 159.18 4.70
3 -3 0 159.48 4.20
3 3 0 157.08 4.40
3 3 0 160.08 4.60
-3 -3 0 163.78 4.30
-3 3 0 160.98 4.30
-2 4 0 8511.95 199.28
-4 -2 0 8409.46 200.38
4 2 0 8519.15 200.18
4 2 0 8145.09 199.68
-4 -2 0 8473.05 199.48
4 0 0 225.08 6.00
4 0 0 233.88 6.10
4 0 0 234.18 5.80
2 4 0 1358.96 32.80
2 4 0 1397.76 33.30
-4 2 0 1415.56 32.70
4 -2 0 1409.96 32.60
-2 -4 0 1373.06 32.70
-4 2 0 1365.96 33.00
-4 -4 0 3270.87 76.09
4 4 0 3201.78 75.89
-4 -4 0 3038.10 74.09
4 -4 0 3152.58 74.89
4 4 0 2974.60 73.79
-4 4 0 3178.28 75.89
-3 5 0 2841.72 64.89
-5 -3 0 2794.52 65.09
5 3 0 2618.74 63.69
-5 -3 0 2628.24 63.89
5 3 0 2630.54 63.79
5 1 0 6560.84 158.48
5 1 0 6760.92 157.38
-1 5 0 6478.45 156.58
5 1 0 6710.53 156.28
-5 -1 0 6527.85 156.28
-1 -5 0 1953.30 45.90
-5 1 0 1928.91 46.20
5 -1 0 2096.09 46.90
5 -1 0 1935.91 46.20
-5 1 0 2017.90 46.60
5 -1 0 1789.52 46.10
5 -3 0 2940.51 68.49
3 5 0 2917.01 69.09
-5 3 0 2757.92 67.79
-5 3 0 2894.31 68.09
-3 -5 0 2916.21 68.59
3 5 0 2832.32 68.09
5 5 0 466.15 12.20
-5 5 0 469.25 12.00
5 5 0 462.75 12.40
-5 -5 0 474.35 11.90
-5 -5 0 475.45 12.70
-6 -4 0 49.90 2.70
-4 6 0 63.99 2.40
6 4 0 53.09 2.50
6 4 0 54.39 2.40
-2 6 0 2763.22 66.59
6 2 0 2965.60 68.59
6 2 0 2835.52 66.79
-6 -2 0 2758.02 66.89
6 0 0 1848.42 44.00
6 0 0 1859.51 44.00
6 0 0 1839.42 43.60
-6 0 0 1862.81 44.10
-6 2 0 3636.74 84.19
-6 2 0 3368.46 83.19
6 -2 0 3554.54 85.59
-2 -6 0 3587.64 84.29
6 -2 0 3663.43 83.99
2 6 0 3434.36 83.69
4 6 0 1960.70 47.40
-6 4 0 2011.30 47.10
4 6 0 2033.10 47.80
-4 -6 0 1946.21 46.90
6 -4 0 1970.50 46.80
-6 4 0 2007.40 47.50
6 6 0 1259.67 30.90
6 6 0 1265.87 31.00
-6 6 0 1242.48 30.50
-6 -6 0 1246.88 30.40
-6 -6 0 1285.87 31.40
-6 6 0 1244.88 30.90
7 5 0 863.11 21.70
-7 -5 0 854.31 22.10
-5 7 0 855.71 21.40
7 5 0 878.01 21.80
7 3 0 3089.19 74.39
7 3 0 3191.08 74.49
-7 -3 0 3178.18 74.69
-3 7 0 3130.79 74.19
7 1 0 54.49 2.40
7 1 0 55.79 2.40
7 1 0 55.79 2.10
-1 7 0 56.89 2.30
-7 -1 0 54.39 2.50
-7 1 0 901.91 22.20
-1 -7 0 899.51 21.60
7 -1 0 912.01 22.20
7 -1 0 906.71 22.10
7 -1 0 878.31 21.50
-3 -7 0 4820.72 110.89
-7 3 0 4767.72 110.49
3 7 0 4399.36 109.99
-7 3 0 4519.75 109.59
7 -3 0 4680.63 110.59
7 -3 0 4801.22 112.79
5 7 0 1171.88 28.70
-7 5 0 1148.49 28.00
5 7 0 1142.09 28.30
-5 -7 0 1148.39 27.70
-7 5 0 1169.08 28.50
7 -5 0 1123.79 27.50
-7 -7 0 887.11 23.10
7 7 0 883.51 22.60
7 7 0 883.71 22.50
-7 7 0 872.41 22.50
-7 7 0 869.51 22.00
8 6 0 667.73 17.80
-6 8 0 661.83 17.30
8 6 0 695.43 17.80
-8 -6 0 672.03 18.30
8 4 0 1249.18 30.40
-8 -4 0 1199.38 30.70
8 4 0 1218.48 30.40
-4 8 0 1261.37 30.20
-2 8 0 1572.14 38.50
8 2 0 1604.34 38.70
8 2 0 1583.94 38.70
8 2 0 1595.44 38.10
-8 -2 0 1645.74 38.90
8 0 0 762.02 19.50
0 8 0 780.52 19.40
8 0 0 815.62 19.60
0 -8 0 775.42 19.00
-8 0 0 763.22 19.60
8 0 0 778.22 18.90
8 -2 0 1035.20 25.00
-8 2 0 1027.80 25.90
-8 2 0 1048.70 25.20
8 -2 0 1055.19 25.80
2 8 0 1104.49 26.60
-2 -8 0 1012.90 25.00
-8 4 0 483.65 12.90
8 -4 0 473.15 12.00
-8 4 0 487.85 12.40
-4 -8 0 485.75 12.10
8 -4 0 485.55 12.70
4 8 0 474.75 13.30
8 -6 0 1983.30 49.10
6 8 0 2135.89 49.99
6 8 0 2005.70 49.50
-8 6 0 2037.10 49.10
-6 -8 0 2031.50 48.80
-8 6 0 2103.39 49.70
-8 8 0 1399.26 34.10
8 8 0 1374.86 34.10
-8 8 0 1360.46 33.50
8 -8 0 1352.16 33.20
8 8 0 1350.76 34.10
-8 -8 0 1326.97 34.80
-7 9 0 1025.90 25.80
9 7 0 1016.50 26.30
9 7 0 1022.90 26.10
-9 -7 0 1029.90 26.90
-7 9 0 1010.30 26.20
-5 9 0 646.04 16.90
9 5 0 657.93 17.30
-9 -5 0 621.24 18.00
9 5 0 665.13 17.20
-3 9 0 1659.93 42.10
9 3 0 1762.72 42.50
-9 -3 0 1744.43 42.70
9 3 0 1770.82 42.40
9 3 0 1791.42 41.80
-9 -1 0 697.63 18.40
9 1 0 703.53 18.30
9 1 0 709.53 17.60
-1 9 0 734.53 18.20
9 1 0 722.13 18.20
1 9 0 1658.33 39.00
9 -1 0 1577.94 37.00
1 9 0 1548.05 37.70
9 -1 0 1547.65 37.80
-1 -9 0 1552.14 37.00
-9 1 0 1520.85 38.00
9 -1 0 1521.95 37.90
-9 3 0 666.63 16.50
9 -3 0 669.63 17.10
-9 3 0 665.03 17.30
9 -3 0 661.03 16.20
-3 -9 0 658.73 16.20
-9 5 0 594.64 15.70
5 9 0 593.44 16.10
-5 -9 0 594.54 14.70
9 -5 0 560.24 15.30
9 -5 0 589.34 14.50
-9 5 0 582.74 15.00
7 9 0 708.53 19.10
-9 7 0 692.93 18.20
7 9 0 715.53 18.80
-9 7 0 706.73 18.90
9 -7 0 721.03 18.30
9 9 0 864.41 22.80
-9 9 0 861.91 22.10
-9 9 0 848.62 22.70
9 -9 0 860.11 22.10
9 9 0 828.32 22.70
-9 -9 0 849.52 23.60
-8 10 0 423.66 12.50
-10 -8 0 409.66 13.30
-8 10 0 388.56 12.70
10 8 0 397.26 12.20
10 8 0 416.26 12.80
8 -10 0 418.56 11.30
-6 10 0 353.06 10.30
10 6 0 350.56 10.70
10 6 0 349.17 10.50
-10 -6 0 348.07 11.10
10 4 0 2323.57 55.29
10 4 0 2319.47 55.99
-4 10 0 2305.67 55.79
10 4 0 2297.77 56.19
-10 -4 0 2355.36 56.49
10 2 0 571.34 15.20
10 2 0 544.65 15.20
10 2 0 568.14 14.30
-2 10 0 573.34 15.00
-10 -2 0 561.84 15.30
10 0 0 639.44 16.60
0 10 0 639.34 16.60
0 -10 0 664.43 15.80
10 0 0 624.64 16.70
10 0 0 633.14 15.70
-10 0 0 619.74 16.80
2 10 0 1731.23 42.80
10 -2 0 1785.42 43.10
-2 -10 0 1732.73 41.90
2 10 0 1881.01 44.20
-10 2 0 1785.02 43.20
10 -2 0 1721.83 41.90
-4 -10 0 771.12 18.60
10 -4 0 791.82 19.70
-10 4 0 687.73 21.10
4 10 0 795.42 20.60
-10 4 0 761.22 19.00
10 -4 0 754.22 18.50
-10 6 0 365.06 10.20
-10 6 0 365.26 10.90
6 10 0 363.66 11.30
10 -8 0 492.55 13.50
8 10 0 471.95 14.10
-10 8 0 491.75 14.30
-10 8 0 508.05 13.60
8 10 0 495.35 14.50
10 10 0 560.34 17.30
-10 10 0 614.14 16.80
-10 10 0 605.74 17.50
10 -10 0 645.64 16.40
10 10 0 593.84 17.50
9 -11 0 723.23 18.20
11 9 0 664.53 19.40
-9 11 0 679.63 19.50
-11 -9 0 677.33 20.50
-9 11 0 696.43 18.90
11 9 0 715.33 19.90
11 7 0 478.35 14.40
11 7 0 463.05 14.00
7 -11 0 504.55 12.90
-11 -7 0 488.25 15.10
-7 11 0 487.55 13.80
11 5 0 591.44 15.70
-5 11 0 602.44 16.20
-11 -5 0 598.54 17.00
11 5 0 600.44 16.70
11 5 0 591.54 16.30
-11 -3 0 641.94 18.00
11 3 0 660.73 17.80
11 3 0 661.23 17.60
11 3 0 676.63 16.80
-3 11 0 661.53 17.50
11 1 0 1080.09 27.10
11 1 0 1053.69 25.80
-11 -1 0 1063.79 27.20
11 1 0 1062.89 26.90
1 -11 0 1062.59 25.80
-1 11 0 1075.79 26.90
-11 1 0 1337.07 33.30
11 -1 0 1339.27 33.00
11 -1 0 1307.77 33.10
1 11 0 1407.76 34.40
11 -1 0 1316.77 31.80
-1 -11 0 1282.57 31.60
1 11 0 1331.77 32.90
11 -3 0 276.97 8.30
3 11 0 257.57 8.00
-11 3 0 257.27 8.40
3 11 0 249.97 9.00
11 -3 0 256.27 7.00
-3 -11 0 267.07 6.90
11 -5 0 975.00 24.90
-11 5 0 989.40 24.30
5 11 0 994.80 26.00
-5 -11 0 956.40 23.80
-11 5 0 973.90 25.40
7 11 0 849.72 23.20
11 -7 0 867.11 22.20
-11 7 0 846.82 21.90
-11 7 0 865.01 22.90
11 -9 0 253.77 8.10
-11 9 0 237.88 9.10
-11 9 0 244.18 9.10
9 11 0 217.58 9.20
12 8 0 291.37 10.60
-8 12 0 320.77 11.00
-12 -8 0 309.77 11.90
12 8 0 317.07 11.10
-8 12 0 313.37 10.40
8 -12 0 334.37 9.30
-12 -6 0 454.35 14.20
12 6 0 447.16 13.80
-6 12 0 458.75 13.20
12 6 0 435.76 13.30
12 6 0 454.45 12.70
-12 -4 0 887.21 24.20
12 4 0 903.81 22.60
-4 12 0 902.81 23.50
12 4 0 916.91 24.00
12 4 0 896.11 23.50
-2 12 0 322.67 9.70
2 -12 0 309.47 8.60
12 2 0 312.07 8.60
12 2 0 306.37 9.60
-12 -2 0 318.57 10.20
12 2 0 312.37 9.90
0 12 0 988.10 24.70
-12 0 0 978.80 25.10
12 0 0 936.11 24.50
12 0 0 944.21 24.80
0 12 0 949.90 26.10
12 0 0 983.80 23.30
0 -12 0 940.11 23.10
-2 -12 0 764.12 18.70
2 12 0 783.62 21.70
-12 2 0 784.82 20.70
12 -2 0 787.02 18.90
2 12 0 773.52 20.30
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4 10 8 304.07 10.70
-10 4 8 308.07 9.30
0 1 9 0.50 1.40
0 1 9 1.00 0.70
0 -1 9 0.10 1.30
0 1 9 3.80 1.60
1 0 9 -0.30 0.80
-1 0 9 2.70 1.80
-1 0 9 0.80 1.30
0 -1 9 -0.60 1.60
1 0 9 -0.50 1.40
-1 2 -9 3.60 1.80
-2 -1 9 10.30 2.30
-1 2 9 5.30 1.80
2 1 9 7.00 1.20
-1 2 9 8.30 1.10
-2 -1 9 5.00 1.50
1 -2 9 8.30 1.70
-1 2 9 9.60 1.80
2 1 9 5.20 1.80
1 2 -9 3.70 1.60
2 -1 9 4.20 1.80
-1 -2 9 1.80 1.30
1 2 9 0.90 1.40
-2 1 9 2.30 1.50
-1 -2 9 1.40 1.80
1 2 9 2.20 0.80
-2 1 9 4.00 1.40
2 -1 9 1.40 1.10
-2 3 -9 0.00 1.70
3 2 9 2.80 1.80
2 -3 9 1.90 1.70
-3 -2 9 0.20 1.80
-3 -2 9 2.40 1.20
-2 3 9 2.10 1.40
-2 3 9 -0.40 1.40
3 2 9 1.60 1.10
0 3 -9 1.80 1.50
0 -3 9 7.70 2.40
0 3 9 3.80 1.60
0 3 9 2.50 0.80
0 3 9 5.80 1.80
0 -3 9 2.70 1.50
3 0 9 2.30 1.10
3 0 9 2.50 1.70
-3 0 9 2.00 1.70
2 3 -9 6.10 1.80
-3 2 -9 9.90 2.00
-3 2 9 5.50 1.70
3 -2 9 6.00 1.90
2 3 9 9.20 2.20
-2 -3 9 8.30 2.40
-2 -3 9 9.80 1.50
2 3 9 9.10 1.30
-3 2 9 6.30 1.60
4 3 -9 3.40 1.60
-3 4 -9 2.00 2.00
3 -4 9 3.10 1.80
-3 4 9 6.00 1.60
-3 4 9 5.20 1.70
4 3 9 5.20 1.50
-4 -3 9 2.50 2.20
4 3 9 3.30 2.10
-4 -3 9 4.50 1.20
-1 4 -9 -1.60 1.60
-1 4 9 4.80 1.60
-4 -1 9 0.50 1.80
-1 4 9 0.80 1.30
-4 -1 9 0.50 1.10
4 1 9 2.00 1.50
-1 4 9 2.60 0.80
1 -4 9 3.10 1.50
4 1 9 0.50 1.80
1 4 -9 12.20 2.20
1 4 9 11.80 2.40
-4 1 9 7.70 1.60
1 4 9 11.40 2.40
4 -1 9 9.90 2.10
1 4 9 7.70 1.30
-1 -4 9 11.30 2.50
4 -1 9 9.40 1.70
-4 1 9 8.50 1.90
-1 -4 9 11.80 1.80
-4 3 -9 1.70 1.90
3 4 -9 1.80 1.70
-4 3 9 6.50 1.60
-3 -4 9 4.60 1.30
-3 -4 9 7.40 2.30
3 4 9 2.60 2.00
-4 3 9 2.90 1.50
3 4 9 3.90 1.30
4 -3 9 3.50 1.90
5 4 -9 -1.70 1.70
-4 5 -9 5.00 2.30
-4 5 9 1.60 1.70
5 4 9 -1.80 2.10
-5 -4 9 -2.40 1.80
-5 -4 9 1.20 1.10
-4 5 9 1.00 1.20
5 4 9 1.60 1.40
4 -5 9 -0.20 1.90
-2 5 -9 5.20 1.90
-2 5 9 5.60 1.00
-5 -2 9 7.30 2.10
-2 5 9 4.50 1.50
-5 -2 9 5.90 1.20
5 2 9 4.50 1.90
-2 5 9 5.20 1.80
2 -5 9 5.50 1.80
5 2 9 5.50 1.60
0 5 -9 2.90 1.90
0 5 9 7.20 2.00
0 -5 9 7.40 2.60
5 0 9 6.40 2.10
0 5 9 4.10 1.50
5 0 9 5.60 1.50
-5 0 9 7.30 1.90
0 5 9 2.40 1.10
-5 0 9 5.10 1.20
-5 0 9 6.10 1.30
0 -5 9 3.60 1.60
2 5 -9 -0.60 1.60
2 5 9 3.60 1.60
2 5 9 0.90 1.90
-2 -5 9 -1.90 2.00
-2 -5 9 1.90 1.30
-5 2 9 1.70 1.50
-5 2 9 2.80 1.30
5 -2 9 2.60 1.90
2 5 9 2.80 1.30
5 -2 9 1.30 1.50
-5 4 -9 5.90 1.10
-5 4 -9 5.00 1.30
4 5 -9 5.60 2.00
-5 4 -9 7.30 2.40
-5 4 9 4.30 1.50
-4 -5 9 3.90 2.40
-5 4 9 7.00 1.70
4 5 9 5.50 1.60
5 -4 9 5.50 2.30
4 5 9 3.70 2.30
-4 -5 9 9.10 1.50
-5 6 -9 -1.60 2.40
-5 6 -9 1.90 2.10
6 5 -9 1.40 2.00
-5 6 -9 0.20 1.50
6 5 9 2.00 1.90
-5 6 9 3.00 1.90
-5 6 9 2.10 1.30
-3 6 -9 5.30 2.40
-3 6 9 -0.80 1.70
-3 6 9 1.80 1.20
-6 -3 9 3.40 1.00
6 3 9 5.30 1.70
6 3 9 2.80 2.20
-6 -3 9 2.50 2.20
3 -6 9 2.50 1.80
-1 6 -9 -0.10 2.00
-1 6 9 0.70 1.90
6 1 9 1.50 2.20
-6 -1 9 0.30 1.70
-1 6 9 -0.90 1.20
6 1 9 0.90 1.50
-6 -1 9 1.10 0.90
1 -6 9 0.90 1.50
-1 6 9 0.10 1.10
-6 -1 9 -0.90 1.30
1 6 -9 6.50 2.20
-6 1 9 6.80 1.90
1 6 9 9.90 1.70
1 6 9 5.00 1.50
6 -1 9 5.10 2.20
-1 -6 9 7.60 2.70
1 6 9 8.20 2.40
-6 1 9 7.20 1.20
-6 1 9 8.20 1.20
6 -1 9 6.00 1.70
-1 -6 9 9.30 1.90
-6 3 -9 3.30 1.30
-6 3 -9 4.60 2.30
3 6 -9 0.00 2.00
-6 3 9 4.30 1.40
-3 -6 9 3.40 1.40
-6 3 9 3.50 1.50
3 6 9 3.90 1.70
3 6 9 3.90 2.20
-3 -6 9 -2.40 2.20
3 6 9 6.80 1.70
6 -3 9 5.10 2.40
-6 5 -9 2.10 2.30
-6 5 -9 6.50 1.80
5 6 -9 3.00 4.00
-6 5 9 2.80 1.40
-6 5 9 6.50 1.70
5 6 9 3.00 1.80
-6 5 9 2.70 1.00
-6 7 -9 4.20 2.80
7 6 -9 -2.00 2.10
-6 7 -9 2.50 2.40
-6 7 9 2.20 2.10
-6 7 9 1.00 1.40
7 6 9 1.00 2.20
-4 7 -9 -3.60 2.30
-4 7 -9 -0.20 2.00
-4 7 -9 0.30 1.60
-4 7 9 1.00 1.00
7 4 9 0.00 1.90
-4 7 9 1.80 2.10
-2 7 -9 11.20 2.80
7 2 9 14.00 3.00
-7 -2 9 9.60 2.10
2 -7 9 5.20 2.10
-2 7 9 9.90 1.30
-2 7 9 10.30 2.40
-7 -2 9 10.80 2.30
7 2 9 9.60 2.20
-2 7 9 10.50 1.80
0 7 -9 1.30 2.20
-7 0 9 1.80 1.80
-7 0 9 1.00 0.80
-7 0 9 1.00 1.30
0 7 9 -1.20 1.40
0 -7 9 -2.70 1.60
0 7 9 1.60 2.20
0 -7 9 1.70 2.60
7 0 9 1.30 1.80
0 7 9 1.10 1.10
7 0 9 4.80 2.50
2 7 -9 0.70 2.20
-7 2 -9 1.70 1.40
2 7 9 1.10 2.40
2 7 9 3.60 1.40
-2 -7 9 3.30 1.50
-7 2 9 2.10 0.90
2 7 9 4.70 1.70
-2 -7 9 -0.50 2.60
-7 2 9 2.70 1.50
-7 2 9 1.20 1.10
7 -2 9 4.70 2.40
7 -2 9 3.70 2.00
-7 4 -9 5.90 2.40
-7 4 -9 -2.00 1.70
4 7 -9 0.80 2.30
-4 -7 9 -0.70 1.40
-7 4 9 1.50 1.30
-7 4 9 1.00 1.00
4 7 9 2.00 2.00
-7 4 9 -1.20 1.40
-7 6 -9 0.70 2.50
6 7 -9 3.10 2.60
-7 6 -9 -2.60 2.60
-7 6 9 1.40 1.40
-7 6 9 1.10 1.80
-7 6 9 2.40 1.60
-5 8 -9 2.90 3.10
-5 8 -9 4.90 2.70
-5 8 -9 5.90 3.30
8 5 9 6.70 2.70
-5 8 9 0.20 2.50
-3 8 -9 -3.90 2.70
-3 8 -9 -2.10 2.10
-3 8 -9 -0.60 1.70
8 3 9 -2.30 2.10
-3 8 9 1.70 1.00
-3 8 9 3.60 2.60
-8 -3 9 2.00 2.20
-1 8 -9 -0.80 2.60
-1 8 9 0.50 0.80
-8 -1 9 2.90 1.70
-1 8 9 2.30 2.60
-1 8 9 0.80 1.70
-8 -1 9 4.20 2.00
1 -8 9 -0.50 1.90
8 1 9 2.70 2.00
-8 1 -9 5.50 1.90
1 8 -9 6.90 2.70
-8 1 9 8.20 2.20
1 8 9 3.30 2.80
8 -1 9 7.00 2.30
-8 1 9 8.30 1.70
1 8 9 7.60 1.10
1 8 9 5.50 1.90
-1 -8 9 10.30 2.00
-8 3 -9 0.90 2.00
3 8 -9 2.70 2.60
-8 3 9 3.00 1.70
3 8 9 3.30 2.10
3 8 9 -0.70 1.30
-3 -8 9 0.00 1.50
-8 3 9 2.10 1.20
-8 5 -9 -2.10 2.90
-8 5 -9 -1.00 2.90
5 8 -9 -2.20 2.60
-8 5 9 1.30 1.70
5 8 9 -4.60 2.20
-2 9 -9 2.00 2.30
-2 9 -9 0.90 2.00
-2 9 -9 2.00 3.10
-9 -2 9 4.30 2.70
-2 9 9 3.00 2.60
9 2 9 -0.50 2.50
-2 9 9 0.30 2.90
-9 0 -9 -0.70 2.20
0 9 -9 -0.10 2.90
0 9 -9 0.00 1.40
0 9 -9 1.50 1.80
-9 0 9 1.90 1.80
9 0 9 3.00 2.50
0 9 9 -2.20 2.00
0 9 9 1.80 3.00
2 9 -9 2.40 3.00
-9 2 -9 -3.00 2.20
-9 2 9 1.10 2.10
-2 -9 9 -1.20 1.80
2 9 9 1.50 2.20
-9 2 9 -0.40 1.60
0 0 10 691.43 18.90
0 0 10 694.53 20.00
1 -1 10 431.86 12.80
-1 -1 10 418.36 13.70
1 1 10 414.06 11.20
-1 1 10 424.16 13.30
1 1 10 427.26 12.90
1 1 10 402.06 13.40
-1 -1 10 430.46 12.40
-1 1 10 429.36 12.60
-1 1 10 418.76 10.80
0 -2 10 562.74 15.50
0 -2 10 530.05 16.80
2 0 10 549.85 14.40
0 2 10 545.75 15.70
-2 0 10 542.65 16.30
2 0 10 553.64 15.90
-2 0 10 568.34 15.20
0 2 10 543.05 16.10
0 2 10 531.45 13.80
-2 2 10 665.13 18.10
-2 2 10 667.33 18.60
-2 -2 10 679.23 19.60
-2 -2 10 657.43 17.80
2 2 10 666.73 17.10
2 -2 10 684.83 18.60
2 2 10 653.83 18.80
-1 3 -10 664.53 18.70
1 -3 10 680.43 18.30
-3 -1 10 658.23 17.60
-1 3 10 665.53 16.20
3 1 10 667.43 18.90
3 1 10 622.74 17.70
-3 -1 10 656.73 19.10
-1 3 10 669.93 18.50
-1 3 10 693.03 18.50
1 3 -10 893.81 24.00
-1 -3 10 880.51 23.50
3 -1 10 921.81 23.20
3 -1 10 912.51 24.40
-3 1 10 927.81 23.40
1 3 10 876.51 24.30
-3 1 10 900.71 24.30
1 3 10 919.11 24.50
1 3 10 911.71 22.40
-1 -3 10 936.21 25.60
-3 3 -10 327.97 10.60
-3 3 10 303.27 9.70
3 3 10 287.47 10.50
-3 -3 10 293.67 8.90
3 -3 10 291.67 10.00
-3 -3 10 293.97 11.00
3 3 10 244.68 9.80
-3 3 10 305.37 9.50
-2 4 -10 330.07 11.30
-4 -2 10 331.47 9.60
-2 4 10 332.07 10.30
4 2 10 340.77 9.80
4 2 10 309.17 11.30
2 -4 10 320.57 10.60
-4 -2 10 339.97 11.60
-2 4 10 330.47 10.60
0 4 -10 289.07 9.90
0 4 10 275.57 9.30
-4 0 10 287.27 8.60
4 0 10 277.47 10.00
0 4 10 278.77 7.70
0 -4 10 274.37 11.10
0 -4 10 264.57 8.90
0 4 10 282.07 9.80
4 0 10 275.07 8.70
-4 0 10 276.37 9.80
2 4 -10 630.44 17.80
-4 2 10 620.94 16.90
-2 -4 10 633.64 17.00
4 -2 10 619.34 18.10
-4 2 10 651.23 17.80
2 4 10 645.84 16.40
2 4 10 641.24 18.40
2 4 10 635.74 18.00
-2 -4 10 620.34 19.10
-4 4 -10 713.43 20.40
4 4 -10 703.43 19.20
-4 -4 10 692.83 18.30
-4 4 10 733.73 19.00
4 4 10 698.83 18.60
-4 4 10 707.63 18.90
-3 5 -10 456.15 15.00
-3 5 10 482.35 14.10
5 3 10 479.45 13.60
-5 -3 10 481.85 12.80
-3 5 10 500.35 13.50
-1 5 -10 431.46 13.70
-1 5 10 437.36 12.50
-5 -1 10 443.36 11.80
-5 -1 10 417.96 13.50
-1 5 10 435.86 13.30
1 -5 10 431.16 12.80
-1 5 10 428.06 11.10
5 1 10 421.46 14.30
5 1 10 432.56 12.40
1 5 -10 453.45 13.90
5 -1 10 469.25 15.20
1 5 10 453.75 12.10
1 5 10 457.25 13.30
1 5 10 436.46 14.10
-5 1 10 451.65 13.60
5 -1 10 451.95 13.10
-1 -5 10 457.65 13.00
3 5 -10 264.97 9.20
-5 3 -10 239.08 9.70
3 5 10 245.78 7.90
3 5 10 249.68 10.80
-5 3 10 250.77 8.00
3 5 10 248.78 9.10
-3 -5 10 242.08 7.90
-5 3 10 248.18 8.50
-5 5 -10 564.84 17.30
5 5 -10 519.45 15.60
5 5 10 572.64 15.60
-5 5 10 547.85 15.00
-5 5 10 559.24 15.30
-5 -5 10 551.24 14.60
-4 6 -10 383.16 13.50
-4 6 10 386.56 12.00
-6 -4 10 392.86 10.50
6 4 10 381.76 11.90
-4 6 10 399.66 11.00
-2 6 -10 483.55 15.30
6 2 10 493.15 14.10
-6 -2 10 482.85 12.70
-2 6 10 476.15 12.50
-2 6 10 473.55 14.60
-2 6 10 512.25 13.30
0 6 -10 715.43 20.40
0 6 10 719.23 20.30
6 0 10 695.73 19.40
0 6 10 726.63 18.20
-6 0 10 733.83 18.00
0 6 10 731.83 19.20
-6 0 10 700.43 19.90
0 -6 10 714.53 19.40
2 6 -10 254.67 9.30
2 6 10 252.17 10.90
-2 -6 10 237.68 8.00
2 6 10 242.78 7.80
2 6 10 238.48 8.30
-6 2 10 235.18 7.30
-6 2 10 236.48 8.50
-6 4 -10 320.47 12.00
4 6 -10 315.97 10.80
-4 -6 10 319.27 9.50
-6 4 10 322.27 9.60
-6 4 10 324.27 10.00
4 6 10 330.67 10.20
-3 7 -10 513.15 16.60
7 3 10 517.85 15.30
-3 7 10 534.55 15.70
-1 7 -10 360.56 12.90
-1 7 10 377.96 10.30
-7 -1 10 373.56 11.00
-1 7 10 343.27 10.30
-7 -1 10 401.06 10.30
7 1 10 393.16 11.90
-1 7 10 360.56 12.40
1 7 -10 386.46 13.00
7 -1 10 393.46 12.20
1 7 10 384.96 11.30
1 7 10 387.46 10.80
-1 -7 10 358.66 11.50
-7 1 10 394.36 10.60
-7 1 10 386.46 12.40
3 7 -10 596.64 17.30
-7 3 10 556.34 16.10
3 7 10 582.34 16.00
-3 -7 10 574.84 15.70
-1 0 11 2.20 2.80
1 0 11 0.80 2.50
1 0 11 -2.40 2.80
0 1 11 -0.60 2.80
0 1 11 4.30 2.50
0 -1 11 -1.00 2.30
-1 0 11 4.00 2.30
0 -1 11 -0.10 3.10
-1 2 11 2.70 2.60
2 1 11 5.50 2.80
2 1 11 -2.50 2.80
2 1 11 3.70 1.60
1 -2 11 1.10 2.50
-2 -1 11 1.20 2.20
-1 2 11 0.10 1.20
-2 -1 11 2.40 3.10
-1 2 11 -5.50 2.30
1 2 11 5.80 1.60
-2 1 11 6.90 2.80
-2 1 11 6.20 2.50
2 -1 11 3.80 2.70
1 2 11 6.00 2.90
1 2 11 7.80 3.00
-1 -2 11 2.00 2.30
-2 3 11 17.70 2.90
3 2 11 17.60 2.20
-2 3 11 17.60 3.00
-3 -2 11 11.20 2.20
3 0 11 6.50 1.90
0 -3 11 7.10 2.50
-3 0 11 8.10 2.30
0 3 11 6.40 1.50
0 3 11 2.80 2.80
-3 0 11 5.30 2.90
0 3 11 4.40 2.80
2 3 11 11.20 2.50
-3 2 11 9.40 2.70
-2 -3 11 9.00 2.40
2 3 11 12.80 3.30
-3 2 11 8.90 2.50
-3 4 -11 -2.70 2.90
-3 4 11 1.20 2.20
4 3 11 3.90 2.10
-1 4 -11 2.90 2.80
-1 4 11 2.80 2.70
-1 4 11 -0.30 2.40
4 1 11 2.80 2.00
-4 -1 11 7.40 2.00
1 4 -11 26.30 3.60
1 4 11 23.80 5.50
1 4 11 26.90 2.80
-4 1 11 23.30 3.40
-1 -4 11 18.10 2.80
1 4 11 23.70 3.60
-4 1 11 24.20 2.80
3 4 11 17.40 3.60
3 4 11 14.70 2.30
-4 3 11 19.90 2.80
0 5 -11 5.90 3.20
0 5 11 5.00 2.40
5 0 11 4.70 2.30
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 93546
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.5000 0.5000 0.5000 0.01210(12) Uani 1 8 d S T P . .
O1 O 0.57321(18) 0.30958(16) 0.7405(2) 0.0191(4) Uani 1 1 d . . . . .
O2 O 0.6434(3) 0.1531(3) 0.5000 0.0208(6) Uani 1 2 d S T P . .
C2 C 0.6286(2) 0.14976(19) 0.9130(3) 0.0129(4) Uani 1 1 d . . . . .
H2A H 0.7089 0.1357 0.8726 0.015 Uiso 1 1 calc R . . . .
H2B H 0.5750 0.0883 0.8726 0.015 Uiso 1 1 calc R . . . .
C1 C 0.58542(19) 0.27178(18) 0.8700(3) 0.0100(4) Uani 1 1 d . . . . .
N1 N 0.5624(2) 0.3343(2) 1.0000 0.0076(5) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.5000 1.0000 0.00426(12) Uani 1 8 d S T P . .
H2 H 0.624(2) 0.190(2) 0.432(3) 0.005 Uiso 1 1 d R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.01319(14) 0.01319(14) 0.0099(2) 0.000 0.000 0.000
O1 0.0312(10) 0.0146(8) 0.0114(8) 0.0007(7) -0.0008(7) 0.0062(7)
O2 0.0246(14) 0.0202(13) 0.0177(13) 0.000 0.000 0.0072(11)
C2 0.0175(11) 0.0076(9) 0.0136(12) -0.0006(8) 0.0003(9) 0.0046(8)
C1 0.0101(9) 0.0067(9) 0.0131(11) -0.0018(8) 0.0003(8) 0.0014(7)
N1 0.0082(11) 0.0047(11) 0.0100(12) 0.000 0.000 0.0023(9)
Ag1 0.00314(14) 0.00314(14) 0.0065(2) 0.000 0.000 0.000
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'
Ag Ag -0.8971 1.1015 '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
O1 Cs1 O1 180.0 10_566 2_655 ?
O1 Cs1 O1 84.50(7) 3_665 9_666 ?
O1 Cs1 O1 116.88(4) 10_566 . ?
O1 Cs1 O1 63.12(4) 11_556 12_656 ?
O1 Cs1 O1 63.12(4) 4_565 . ?
O1 Cs1 O1 180.0 9_666 . ?
O1 Cs1 O1 116.88(4) 10_566 3_665 ?
O1 Cs1 O1 95.50(7) 11_556 9_666 ?
O1 Cs1 O1 63.12(4) 2_655 3_665 ?
O1 Cs1 O1 95.50(7) 3_665 . ?
O1 Cs1 O1 116.88(4) 2_655 11_556 ?
O1 Cs1 O1 116.88(4) 11_556 4_565 ?
O1 Cs1 O1 84.50(7) 11_556 . ?
O1 Cs1 O1 84.50(7) 2_655 12_656 ?
O1 Cs1 O1 63.12(4) 10_566 11_556 ?
O1 Cs1 O1 116.88(4) 2_655 9_666 ?
O1 Cs1 O1 63.12(4) 12_656 9_666 ?
O1 Cs1 O1 116.88(4) 3_665 12_656 ?
O1 Cs1 O1 116.88(4) 4_565 9_666 ?
O1 Cs1 O1 63.12(4) 2_655 . ?
O1 Cs1 O1 63.12(4) 3_665 4_565 ?
O1 Cs1 O1 180.0 11_556 3_665 ?
O1 Cs1 O1 95.50(7) 10_566 12_656 ?
O1 Cs1 O1 116.88(4) 12_656 . ?
O1 Cs1 O1 180.0 12_656 4_565 ?
O1 Cs1 O1 84.50(7) 10_566 4_565 ?
O1 Cs1 O1 63.12(4) 10_566 9_666 ?
O1 Cs1 O1 95.50(7) 2_655 4_565 ?
O1 Cs1 Ag1 47.75(3) 10_566 1_554 ?
O1 Cs1 Ag1 132.25(3) 4_565 1_554 ?
O1 Cs1 Ag1 132.25(3) 10_566 . ?
O1 Cs1 Ag1 47.75(3) 3_665 . ?
O1 Cs1 Ag1 47.75(3) 4_565 . ?
O1 Cs1 Ag1 47.75(3) . . ?
O1 Cs1 Ag1 132.25(3) 12_656 . ?
O1 Cs1 Ag1 47.75(3) 12_656 1_554 ?
O1 Cs1 Ag1 132.25(3) . 1_554 ?
O1 Cs1 Ag1 47.75(3) 11_556 1_554 ?
O1 Cs1 Ag1 132.25(3) 3_665 1_554 ?
O1 Cs1 Ag1 47.75(3) 9_666 1_554 ?
O1 Cs1 Ag1 132.25(3) 2_655 1_554 ?
O1 Cs1 Ag1 132.25(3) 11_556 . ?
O1 Cs1 Ag1 47.75(3) 2_655 . ?
O1 Cs1 Ag1 132.25(3) 9_666 . ?
Ag1 Cs1 Ag1 180.0 1_554 . ?
C1 O1 Cs1 153.91(15) . . ?
C2 C2 H2A 110.9 11_557 . ?
C2 C2 H2B 110.9 11_557 . ?
H2A C2 H2B 108.9 . . ?
C1 C2 C2 104.34(13) . 11_557 ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
O1 C1 C2 126.0(2) . . ?
O1 C1 N1 124.7(2) . . ?
N1 C1 C2 109.3(2) . . ?
C1 N1 C1 112.7(3) 11_557 . ?
C1 N1 Ag1 123.65(13) . . ?
C1 N1 Ag1 123.65(13) 11_557 . ?
Cs1 Ag1 Cs1 180.0 . 1_556 ?
N1 Ag1 Cs1 90.0 9_667 . ?
N1 Ag1 Cs1 90.0 9_667 1_556 ?
N1 Ag1 Cs1 90.0 . 1_556 ?
N1 Ag1 Cs1 90.0 2_655 1_556 ?
N1 Ag1 Cs1 90.0 . . ?
N1 Ag1 Cs1 90.0 2_655 . ?
N1 Ag1 Cs1 90.0 10_567 . ?
N1 Ag1 Cs1 90.0 10_567 1_556 ?
N1 Ag1 N1 90.0 10_567 9_667 ?
N1 Ag1 N1 180.0 10_567 2_655 ?
N1 Ag1 N1 90.0 . 2_655 ?
N1 Ag1 N1 90.0 . 10_567 ?
N1 Ag1 N1 90.000(1) 2_655 9_667 ?
N1 Ag1 N1 180.00(15) . 9_667 ?
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 3.1283(18) 10_566 ?
Cs1 O1 3.1283(18) 2_655 ?
Cs1 O1 3.1283(18) . ?
Cs1 O1 3.1283(18) 3_665 ?
Cs1 O1 3.1283(18) 12_656 ?
Cs1 O1 3.1283(18) 11_556 ?
Cs1 O1 3.1283(18) 9_666 ?
Cs1 O1 3.1283(18) 4_565 ?
O1 C1 1.219(3) . ?
O2 H2 0.76(3) . ?
C2 C2 1.522(5) 11_557 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(3) . ?
C1 N1 1.365(3) . ?
N1 C1 1.365(3) 11_557 ?
N1 Ag1 2.009(3) . ?
Ag1 N1 2.009(3) 2_655 ?
Ag1 N1 2.009(3) 10_567 ?
Ag1 N1 2.009(3) 9_667 ?
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
Cs1 O1 C1 C2 176.6(2) . . . . ?
Cs1 O1 C1 N1 -3.7(5) . . . . ?
O1 C1 N1 C1 -178.95(16) . . . 11_557 ?
O1 C1 N1 Ag1 1.5(4) . . . . ?
C2 C2 C1 O1 179.3(2) 11_557 . . . ?
C2 C2 C1 N1 -0.44(19) 11_557 . . . ?
C2 C1 N1 C1 0.8(3) . . . 11_557 ?
C2 C1 N1 Ag1 -178.76(16) . . . . ?