#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:55:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180323 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/37/7153763.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_7153763
loop_
_publ_author_name
'Habata, Yoichi'
'Okeda, Yoko'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
_publ_section_title
;
 The water-soluble argentivorous molecule: Ag(+)-π interactions in water.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4265
_journal_page_last               4270
_journal_paper_doi               10.1039/c3ob40125a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C22 H30 Cs2 N2 O7 S'
_chemical_formula_weight         732.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.8800(10)
_cell_angle_beta                 103.7500(10)
_cell_angle_gamma                102.0670(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9076(5)
_cell_length_b                   9.0591(5)
_cell_length_c                   17.7228(10)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    100
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1331.93(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8549
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                5376
_reflns_number_total             6039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40125a.cif
_cod_data_source_block           Cs4L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153763
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C4 C 0.3292(3) -0.2827(3) 0.52176(17) 0.0168(5) Uani 1 1 d .
H4A H 0.2819 -0.3369 0.4659 0.020 Uiso 1 1 calc R
H4B H 0.2964 -0.3539 0.5559 0.020 Uiso 1 1 calc R
Cs1 Cs 1.23771(2) 0.473982(19) 0.046083(10) 0.01879(6) Uani 1 1 d .
Cs2 Cs 0.780284(19) 0.071564(19) 0.013973(10) 0.01666(6) Uani 1 1 d .
S1S S 0.74201(9) -0.13129(9) -0.18099(4) 0.02069(15) Uani 1 1 d .
N2 N 0.5701(3) -0.2001(2) 0.47303(13) 0.0135(4) Uani 1 1 d .
N1 N 0.7329(3) 0.1466(3) 0.46500(13) 0.0142(4) Uani 1 1 d .
C2 C 0.7347(3) -0.1046(3) 0.50373(17) 0.0158(5) Uani 1 1 d .
H2A H 0.7904 -0.1129 0.4618 0.019 Uiso 1 1 calc R
H2B H 0.7919 -0.1434 0.5488 0.019 Uiso 1 1 calc R
C8 C 1.0387(3) 0.4460(3) 0.32096(17) 0.0181(6) Uani 1 1 d .
H8 H 1.1236 0.5334 0.3263 0.022 Uiso 1 1 calc R
C6 C 0.8993(3) 0.2565(3) 0.38118(16) 0.0157(5) Uani 1 1 d .
C1 C 0.7395(3) 0.0634(3) 0.53088(16) 0.0155(5) Uani 1 1 d .
H1A H 0.6479 0.0696 0.5527 0.019 Uiso 1 1 calc R
H1B H 0.8389 0.1128 0.5736 0.019 Uiso 1 1 calc R
C10 C 0.8073(3) 0.2527(3) 0.24109(17) 0.0183(6) Uani 1 1 d .
H10 H 0.7317 0.2084 0.1912 0.022 Uiso 1 1 calc R
C7 C 1.0216(3) 0.3851(3) 0.38686(17) 0.0191(6) Uani 1 1 d .
H7 H 1.0949 0.4321 0.4370 0.023 Uiso 1 1 calc R
C5 C 0.8921(3) 0.1883(3) 0.45370(16) 0.0168(5) Uani 1 1 d .
H5A H 0.9337 0.0952 0.4500 0.020 Uiso 1 1 calc R
H5B H 0.9635 0.2635 0.5010 0.020 Uiso 1 1 calc R
C9 C 0.9320(3) 0.3798(3) 0.24688(17) 0.0162(5) Uani 1 1 d .
C11 C 0.7917(3) 0.1897(3) 0.30712(17) 0.0186(6) Uani 1 1 d .
H11 H 0.7079 0.1013 0.3017 0.022 Uiso 1 1 calc R
O1 O 1.0857(2) 0.5458(2) 0.18644(13) 0.0239(5) Uani 1 1 d .
O2 O 0.8511(2) 0.3959(2) 0.11071(12) 0.0222(4) Uani 1 1 d .
C14 C 0.5829(3) -0.3013(3) 0.33878(16) 0.0168(5) Uani 1 1 d .
C13 C 0.5615(4) -0.3377(3) 0.41686(17) 0.0185(6) Uani 1 1 d .
H13A H 0.4567 -0.4115 0.4073 0.022 Uiso 1 1 calc R
H13B H 0.6455 -0.3876 0.4402 0.022 Uiso 1 1 calc R
C19 C 0.4700(3) -0.2440(3) 0.29106(17) 0.0189(6) Uani 1 1 d .
H19 H 0.3815 -0.2259 0.3086 0.023 Uiso 1 1 calc R
C12 C 0.9580(3) 0.4461(3) 0.17543(17) 0.0178(6) Uani 1 1 d .
C18 C 0.4843(3) -0.2129(3) 0.21836(17) 0.0181(6) Uani 1 1 d .
H18 H 0.4051 -0.1752 0.1862 0.022 Uiso 1 1 calc R
C15 C 0.7130(3) -0.3257(3) 0.31227(17) 0.0201(6) Uani 1 1 d .
H15 H 0.7912 -0.3652 0.3439 0.024 Uiso 1 1 calc R
C16 C 0.7289(3) -0.2924(3) 0.23958(17) 0.0196(6) Uani 1 1 d .
H16 H 0.8187 -0.3079 0.2224 0.024 Uiso 1 1 calc R
C17 C 0.6146(3) -0.2368(3) 0.19226(16) 0.0161(5) Uani 1 1 d .
O3 O 0.7558(3) -0.2084(3) 0.09449(13) 0.0242(5) Uani 1 1 d .
O4 O 0.5082(3) -0.1804(3) 0.06670(12) 0.0258(5) Uani 1 1 d .
C20 C 0.6281(3) -0.2063(3) 0.11212(17) 0.0187(6) Uani 1 1 d .
O1S O 0.8606(2) -0.1644(2) -0.11337(12) 0.0226(4) Uani 1 1 d .
C2S C 0.6275(4) -0.3148(4) -0.24022(18) 0.0264(7) Uani 1 1 d .
H2S1 H 0.6997 -0.3781 -0.2508 0.040 Uiso 1 1 calc R
H2S2 H 0.5631 -0.3002 -0.2905 0.040 Uiso 1 1 calc R
H2S3 H 0.5570 -0.3665 -0.2118 0.040 Uiso 1 1 calc R
C1S C 0.8508(4) -0.0683(4) -0.24863(19) 0.0277(7) Uani 1 1 d .
H1S1 H 0.9341 0.0259 -0.2220 0.042 Uiso 1 1 calc R
H1S2 H 0.7777 -0.0475 -0.2944 0.042 Uiso 1 1 calc R
H1S3 H 0.9000 -0.1488 -0.2665 0.042 Uiso 1 1 calc R
O1W O 1.0573(3) 0.7596(3) 0.09550(14) 0.0232(5) Uani 1 1 d .
O2W O 1.5207(3) 0.3300(4) 0.08415(17) 0.0408(7) Uani 1 1 d .
C3 C 0.5102(3) -0.2416(3) 0.53958(16) 0.0155(5) Uani 1 1 d .
H3A H 0.5552 -0.1542 0.5852 0.019 Uiso 1 1 calc R
H3B H 0.5493 -0.3305 0.5554 0.019 Uiso 1 1 calc R
H2W H 1.503(5) 0.280(5) 0.040(3) 0.041(13) Uiso 1 1 d .
H1W H 1.628(6) 0.359(6) 0.096(3) 0.059(14) Uiso 1 1 d .
H3W H 0.966(5) 0.778(5) 0.097(2) 0.037(11) Uiso 1 1 d .
H4W H 1.063(5) 0.703(5) 0.119(3) 0.037(12) 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'
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'
S S 0.1246 0.1234 '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
N1 C4 C3 112.3(2) 2_656 .
N1 C4 H4A 109.1 2_656 .
C3 C4 H4A 109.1 . .
N1 C4 H4B 109.1 2_656 .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
O2W Cs1 O1 115.73(6) . .
O2W Cs1 O2 121.63(7) . 2_765
O1 Cs1 O2 121.51(5) . 2_765
O2W Cs1 O1S 69.88(7) . 2_755
O1 Cs1 O1S 70.51(5) . 2_755
O2 Cs1 O1S 139.74(5) 2_765 2_755
O2W Cs1 O3 65.19(7) . 2_755
O1 Cs1 O3 144.51(5) . 2_755
O2 Cs1 O3 74.78(5) 2_765 2_755
O1S Cs1 O3 77.75(5) 2_755 2_755
O2W Cs1 O1W 110.38(8) . 2_765
O1 Cs1 O1W 104.59(6) . 2_765
O2 Cs1 O1W 65.80(6) 2_765 2_765
O1S Cs1 O1W 74.02(5) 2_755 2_765
O3 Cs1 O1W 50.04(6) 2_755 2_765
O2W Cs1 O1W 148.85(7) . .
O1 Cs1 O1W 48.05(5) . .
O2 Cs1 O1W 75.84(5) 2_765 .
O1S Cs1 O1W 115.15(5) 2_755 .
O3 Cs1 O1W 145.08(6) 2_755 .
O1W Cs1 O1W 100.24(5) 2_765 .
O2W Cs1 O4 87.74(7) . 1_665
O1 Cs1 O4 101.49(5) . 1_665
O2 Cs1 O4 71.31(5) 2_765 1_665
O1S Cs1 O4 148.12(5) 2_755 1_665
O3 Cs1 O4 113.91(5) 2_755 1_665
O1W Cs1 O4 136.83(5) 2_765 1_665
O1W Cs1 O4 73.16(5) . 1_665
O2W Cs1 C18 84.45(7) . 1_665
O1 Cs1 C18 62.75(6) . 1_665
O2 Cs1 C18 111.52(6) 2_765 1_665
O1S Cs1 C18 107.84(6) 2_755 1_665
O3 Cs1 C18 145.55(6) 2_755 1_665
O1W Cs1 C18 164.28(6) 2_765 1_665
O1W Cs1 C18 64.56(6) . 1_665
O4 Cs1 C18 45.54(6) 1_665 1_665
O2W Cs1 C20 70.68(8) . 1_665
O1 Cs1 C20 101.11(6) . 1_665
O2 Cs1 C20 87.81(6) 2_765 1_665
O1S Cs1 C20 129.91(6) 2_755 1_665
O3 Cs1 C20 111.44(6) 2_755 1_665
O1W Cs1 C20 150.10(6) 2_765 1_665
O1W Cs1 C20 85.74(6) . 1_665
O4 Cs1 C20 18.92(5) 1_665 1_665
C18 Cs1 C20 38.71(6) 1_665 1_665
O2W Cs1 C17 67.97(7) . 1_665
O1 Cs1 C17 82.47(6) . 1_665
O2 Cs1 C17 108.37(6) 2_765 1_665
O1S Cs1 C17 111.41(5) 2_755 1_665
O3 Cs1 C17 124.83(5) 2_755 1_665
O1W Cs1 C17 172.44(6) 2_765 1_665
O1W Cs1 C17 82.40(6) . 1_665
O4 Cs1 C17 37.06(5) 1_665 1_665
C18 Cs1 C17 20.89(6) 1_665 1_665
C20 Cs1 C17 22.50(6) 1_665 1_665
O2W Cs1 S1S 56.41(6) . 2_755
O1 Cs1 S1S 71.03(4) . 2_755
O2 Cs1 S1S 155.45(4) 2_765 2_755
O1S Cs1 S1S 18.37(4) 2_755 2_755
O3 Cs1 S1S 83.83(4) 2_755 2_755
O1W Cs1 S1S 91.27(4) 2_765 2_755
O1W Cs1 S1S 119.01(4) . 2_755
O4 Cs1 S1S 129.87(4) 1_665 2_755
C18 Cs1 S1S 92.93(5) 1_665 2_755
C20 Cs1 S1S 111.54(4) 1_665 2_755
C17 Cs1 S1S 93.62(4) 1_665 2_755
O2W Cs1 H2W 14.4(8) . .
O1 Cs1 H2W 127.7(8) . .
O2 Cs1 H2W 110.8(8) 2_765 .
O1S Cs1 H2W 71.3(7) 2_755 .
O3 Cs1 H2W 50.9(8) 2_755 .
O1W Cs1 H2W 97.7(8) 2_765 .
O1W Cs1 H2W 162.0(8) . .
O4 Cs1 H2W 92.7(7) 1_665 .
C18 Cs1 H2W 97.6(8) 1_665 .
C20 Cs1 H2W 78.0(7) 1_665 .
C17 Cs1 H2W 79.6(8) 1_665 .
S1S Cs1 H2W 61.6(7) 2_755 .
O2W Cs1 H4W 143.6(8) . .
O1 Cs1 H4W 36.7(8) . .
O2 Cs1 H4W 86.6(8) 2_765 .
O1S Cs1 H4W 104.6(8) 2_755 .
O3 Cs1 H4W 150.7(8) 2_755 .
O1W Cs1 H4W 101.8(8) 2_765 .
O1W Cs1 H4W 11.3(8) . .
O4 Cs1 H4W 79.9(8) 1_665 .
C18 Cs1 H4W 62.5(8) 1_665 .
C20 Cs1 H4W 89.8(8) 1_665 .
C17 Cs1 H4W 82.2(8) 1_665 .
S1S Cs1 H4W 107.7(8) 2_755 .
H2W Cs1 H4W 158.0(11) . .
O2 Cs2 O4 78.36(6) . 2_655
O2 Cs2 O1W 83.16(6) . 2_765
O4 Cs2 O1W 84.13(6) 2_655 2_765
O2 Cs2 O3 120.70(6) . .
O4 Cs2 O3 123.63(6) 2_655 .
O1W Cs2 O3 144.72(6) 2_765 .
O2 Cs2 O1S 71.98(5) . 2_755
O4 Cs2 O1S 146.99(6) 2_655 2_755
O1W Cs2 O1S 78.36(6) 2_765 2_755
O3 Cs2 O1S 84.80(6) . 2_755
O2 Cs2 O1S 149.28(5) . .
O4 Cs2 O1S 109.50(5) 2_655 .
O1W Cs2 O1S 68.69(6) 2_765 .
O3 Cs2 O1S 80.64(5) . .
O1S Cs2 O1S 89.93(5) 2_755 .
O2 Cs2 O4 111.98(5) . .
O4 Cs2 O4 83.92(6) 2_655 .
O1W Cs2 O4 158.29(6) 2_765 .
O3 Cs2 O4 40.03(5) . .
O1S Cs2 O4 120.34(5) 2_755 .
O1S Cs2 O4 98.53(5) . .
O2 Cs2 Cs1 45.66(4) . 2_765
O4 Cs2 Cs1 51.00(4) 2_655 2_765
O1W Cs2 Cs1 50.91(5) 2_765 2_765
O3 Cs2 Cs1 163.48(4) . 2_765
O1S Cs2 Cs1 96.83(4) 2_755 2_765
O1S Cs2 Cs1 115.74(4) . 2_765
O4 Cs2 Cs1 129.43(4) . 2_765
O2 Cs2 Cs2 113.43(4) . 2_755
O4 Cs2 Cs2 145.56(4) 2_655 2_755
O1W Cs2 Cs2 66.38(5) 2_765 2_755
O3 Cs2 Cs2 79.66(4) . 2_755
O1S Cs2 Cs2 45.57(4) 2_755 2_755
O1S Cs2 Cs2 44.36(4) . 2_755
O4 Cs2 Cs2 117.33(4) . 2_755
Cs1 Cs2 Cs2 113.156(6) 2_765 2_755
O2 Cs2 Cs1 54.14(4) . .
O4 Cs2 Cs1 106.93(4) 2_655 .
O1W Cs2 Cs1 43.65(5) 2_765 .
O3 Cs2 Cs1 127.66(4) . .
O1S Cs2 Cs1 42.86(4) 2_755 .
O1S Cs2 Cs1 95.70(4) . .
O4 Cs2 Cs1 158.06(4) . .
Cs1 Cs2 Cs1 56.141(5) 2_765 .
Cs2 Cs2 Cs1 63.793(6) 2_755 .
O2 Cs2 Cs2 97.73(4) . 2_655
O4 Cs2 Cs2 44.45(4) 2_655 2_655
O1W Cs2 Cs2 126.08(5) 2_765 2_655
O3 Cs2 Cs2 79.33(4) . 2_655
O1S Cs2 Cs2 153.10(4) 2_755 2_655
O1S Cs2 Cs2 108.53(4) . 2_655
O4 Cs2 Cs2 39.47(3) . 2_655
Cs1 Cs2 Cs2 92.577(5) 2_765 2_655
Cs2 Cs2 Cs2 148.265(8) 2_755 2_655
Cs1 Cs2 Cs2 147.069(6) . 2_655
O2 Cs2 Cs1 159.14(4) . 2_755
O4 Cs2 Cs1 118.48(4) 2_655 2_755
O1W Cs2 Cs1 109.46(5) 2_765 2_755
O3 Cs2 Cs1 40.71(4) . 2_755
O1S Cs2 Cs1 93.81(4) 2_755 2_755
O1S Cs2 Cs1 41.02(4) . 2_755
O4 Cs2 Cs1 61.49(4) . 2_755
Cs1 Cs2 Cs1 154.499(6) 2_765 2_755
Cs2 Cs2 Cs1 60.509(4) 2_755 2_755
Cs1 Cs2 Cs1 124.302(5) . 2_755
Cs2 Cs2 Cs1 88.211(5) 2_655 2_755
O1S S1S C2S 106.13(14) . .
O1S S1S C1S 106.52(14) . .
C2S S1S C1S 98.24(15) . .
O1S S1S Cs1 42.52(8) . 2_755
C2S S1S Cs1 69.74(11) . 2_755
C1S S1S Cs1 132.46(11) . 2_755
C13 N2 C3 110.9(2) . .
C13 N2 C2 111.0(2) . .
C3 N2 C2 109.2(2) . .
C5 N1 C4 111.2(2) . 2_656
C5 N1 C1 108.7(2) . .
C4 N1 C1 112.1(2) 2_656 .
N2 C2 C1 111.7(2) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C7 C8 C9 120.3(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C7 C6 C11 118.6(3) . .
C7 C6 C5 119.4(2) . .
C11 C6 C5 122.0(2) . .
N1 C1 C2 111.2(2) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C11 C10 C9 121.2(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C8 C7 C6 121.4(3) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
N1 C5 C6 114.5(2) . .
N1 C5 H5A 108.6 . .
C6 C5 H5A 108.6 . .
N1 C5 H5B 108.6 . .
C6 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C8 C9 C10 118.5(3) . .
C8 C9 C12 118.9(3) . .
C10 C9 C12 122.6(3) . .
C10 C11 C6 120.0(3) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
C12 O1 Cs1 109.25(18) . .
C12 O2 Cs2 123.69(18) . .
C12 O2 Cs1 133.37(18) . 2_765
Cs2 O2 Cs1 90.66(5) . 2_765
C19 C14 C15 118.5(3) . .
C19 C14 C13 119.8(2) . .
C15 C14 C13 121.7(3) . .
N2 C13 C14 112.2(2) . .
N2 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
N2 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C18 C19 C14 121.1(3) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
O1 C12 O2 125.8(3) . .
O1 C12 C9 116.4(3) . .
O2 C12 C9 117.8(3) . .
C19 C18 C17 120.2(3) . .
C19 C18 Cs1 113.83(18) . 1_445
C17 C18 Cs1 85.65(17) . 1_445
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
Cs1 C18 H18 70.8 1_445 .
C16 C15 C14 120.5(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.3(3) . .
C16 C17 C20 120.6(2) . .
C18 C17 C20 120.1(2) . .
C16 C17 Cs1 119.42(19) . 1_445
C18 C17 Cs1 73.46(16) . 1_445
C20 C17 Cs1 76.85(15) . 1_445
C20 O3 Cs2 98.21(17) . .
C20 O3 Cs1 120.09(19) . 2_755
Cs2 O3 Cs1 101.08(6) . 2_755
C20 O4 Cs2 168.44(19) . 2_655
C20 O4 Cs2 84.54(17) . .
Cs2 O4 Cs2 96.08(6) 2_655 .
C20 O4 Cs1 98.83(18) . 1_445
Cs2 O4 Cs1 85.45(5) 2_655 1_445
Cs2 O4 Cs1 155.32(7) . 1_445
O3 C20 O4 123.9(3) . .
O3 C20 C17 118.8(3) . .
O4 C20 C17 117.3(2) . .
O3 C20 Cs1 127.45(19) . 1_445
O4 C20 Cs1 62.25(16) . 1_445
C17 C20 Cs1 80.65(15) . 1_445
S1S O1S Cs2 144.22(12) . 2_755
S1S O1S Cs2 92.03(9) . .
Cs2 O1S Cs2 90.07(5) 2_755 .
S1S O1S Cs1 119.11(11) . 2_755
Cs2 O1S Cs1 95.82(5) 2_755 2_755
Cs2 O1S Cs1 98.41(6) . 2_755
S1S C2S H2S1 109.5 . .
S1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
S1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
S1S C1S H1S1 109.5 . .
S1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
S1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
Cs2 O1W Cs1 96.13(7) 2_765 2_765
Cs2 O1W Cs1 85.26(6) 2_765 .
Cs1 O1W Cs1 79.76(5) 2_765 .
Cs2 O1W H3W 114(3) 2_765 .
Cs1 O1W H3W 68(3) 2_765 .
Cs1 O1W H3W 144(3) . .
Cs2 O1W H4W 143(4) 2_765 .
Cs1 O1W H4W 93(4) 2_765 .
Cs1 O1W H4W 61(4) . .
H3W O1W H4W 103(4) . .
Cs1 O2W H2W 96(3) . .
Cs1 O2W H1W 139(3) . .
H2W O2W H1W 98(4) . .
N2 C3 C4 114.2(2) . .
N2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
N2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 N1 1.466(3) 2_656
C4 C3 1.520(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
Cs1 O2W 3.052(3) .
Cs1 O1 3.158(2) .
Cs1 O2 3.159(2) 2_765
Cs1 O1S 3.232(2) 2_755
Cs1 O3 3.237(2) 2_755
Cs1 O1W 3.281(2) 2_765
Cs1 O1W 3.439(2) .
Cs1 O4 3.443(2) 1_665
Cs1 C18 3.745(3) 1_665
Cs1 C20 3.844(3) 1_665
Cs1 C17 3.896(3) 1_665
Cs1 S1S 4.1775(8) 2_755
Cs1 H2W 3.24(4) .
Cs1 H4W 3.16(4) .
Cs2 O2 3.050(2) .
Cs2 O4 3.053(2) 2_655
Cs2 O1W 3.069(2) 2_765
Cs2 O3 3.070(2) .
Cs2 O1S 3.136(2) 2_755
Cs2 O1S 3.203(2) .
Cs2 O4 3.363(2) .
Cs2 Cs1 4.4163(3) 2_765
Cs2 Cs2 4.4850(4) 2_755
Cs2 Cs2 4.7750(4) 2_655
Cs2 Cs1 4.8712(4) 2_755
S1S O1S 1.507(2) .
S1S C2S 1.792(3) .
S1S C1S 1.792(3) .
S1S Cs1 4.1775(8) 2_755
N2 C13 1.461(3) .
N2 C3 1.468(3) .
N2 C2 1.468(3) .
N1 C5 1.458(3) .
N1 C4 1.466(3) 2_656
N1 C1 1.470(3) .
C2 C1 1.521(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C8 C7 1.385(4) .
C8 C9 1.393(4) .
C8 H8 0.9500 .
C6 C7 1.393(4) .
C6 C11 1.396(4) .
C6 C5 1.509(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C10 C11 1.394(4) .
C10 C9 1.396(4) .
C10 H10 0.9500 .
C7 H7 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C9 C12 1.519(4) .
C11 H11 0.9500 .
O1 C12 1.250(3) .
O2 C12 1.259(4) .
O2 Cs1 3.159(2) 2_765
C14 C19 1.389(4) .
C14 C15 1.396(4) .
C14 C13 1.512(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C19 C18 1.385(4) .
C19 H19 0.9500 .
C18 C17 1.393(4) .
C18 Cs1 3.745(3) 1_445
C18 H18 0.9500 .
C15 C16 1.395(4) .
C15 H15 0.9500 .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 C20 1.511(4) .
C17 Cs1 3.896(3) 1_445
O3 C20 1.252(3) .
O3 Cs1 3.237(2) 2_755
O4 C20 1.262(3) .
O4 Cs2 3.053(2) 2_655
O4 Cs1 3.443(2) 1_445
C20 Cs1 3.844(3) 1_445
O1S Cs2 3.136(2) 2_755
O1S Cs1 3.232(2) 2_755
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O1W Cs2 3.069(2) 2_765
O1W Cs1 3.281(2) 2_765
O1W H3W 0.87(4) .
O1W H4W 0.71(4) .
O2W H2W 0.81(4) .
O2W H1W 0.90(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
