#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179616 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/80/4508082.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_4508082
loop_
_publ_author_name
'Senthil Raja, Duraisamy'
'Luo, Jheng-Hong'
'Wu, Cheng-You'
'Cheng, Yu-Jung'
'Yeh, Chun-Ting'
'Chen, Ya-Ting'
'Lo, Sheng-Han'
'Lai, Yu-Lun'
'Lin, Chia-Her'
_publ_section_title
;
 Solvothermal Synthesis, Structural Diversity, and Properties of Alkali
 Metal--Organic Frameworks Based on V-shaped Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3785
_journal_paper_doi               10.1021/cg400801s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C17 H17 Cs N O8 S'
_chemical_formula_sum            'C17 H17 Cs N O8 S'
_chemical_formula_weight         528.29
_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                114.4620(10)
_cell_angle_beta                 93.2130(10)
_cell_angle_gamma                100.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0544(2)
_cell_length_b                   12.4991(3)
_cell_length_c                   14.7539(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2968
_cell_measurement_theta_min      2.8126
_cell_volume                     989.83(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17248
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.6687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                4568
_reflns_number_total             4823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400801s_si_002.cif
_cod_data_source_block           4
_cod_database_code               4508082
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs -0.22922(2) -0.306976(11) 0.124054(9) 0.03514(5) Uani 1 1 d . . .
S1 S 0.34417(8) -0.03081(4) 0.20551(3) 0.02679(10) Uani 1 1 d . . .
O1 O 0.1022(2) -0.04350(14) 0.19562(12) 0.0366(3) Uani 1 1 d . . .
O1S O 0.0566(8) 0.2958(4) 0.3603(3) 0.1459(17) Uani 1 1 d . . .
O2 O 0.4356(3) -0.13679(13) 0.16177(11) 0.0383(3) Uani 1 1 d . . .
O3 O 0.6495(3) 0.39751(14) 0.04323(12) 0.0382(3) Uani 1 1 d . . .
O4 O 0.9768(3) 0.34402(15) 0.05781(13) 0.0418(4) Uani 1 1 d . . .
O5 O 0.6114(3) 0.29963(17) 0.70295(12) 0.0456(4) Uani 1 1 d . . .
O6 O 0.9181(3) 0.22160(19) 0.67343(13) 0.0542(5) Uani 1 1 d . . .
O7 O 0.2018(3) -0.42867(14) 0.11659(11) 0.0402(3) Uani 1 1 d . . .
H7B H 0.2381 -0.4231 0.0636 0.060 Uiso 1 1 d . . .
H7C H 0.1309 -0.5010 0.1009 0.060 Uiso 1 1 d . . .
C1 C 0.7677(4) 0.33446(18) 0.06175(15) 0.0306(4) Uani 1 1 d . . .
C2 C 0.6531(3) 0.23927(17) 0.09263(14) 0.0274(4) Uani 1 1 d . . .
C5 C 0.7620(3) 0.14883(19) 0.08925(16) 0.0320(4) Uani 1 1 d . . .
H5A H 0.9002 0.1452 0.0648 0.038 Uiso 1 1 calc R . .
C6 C 0.4443(4) 0.24306(19) 0.12662(16) 0.0330(4) Uani 1 1 d . . .
H6A H 0.3679 0.3012 0.1261 0.040 Uiso 1 1 calc R . .
C7 C 0.6677(3) 0.06447(18) 0.12170(16) 0.0319(4) Uani 1 1 d . . .
H7A H 0.7404 0.0038 0.1191 0.038 Uiso 1 1 calc R . .
C8 C 0.4618(3) 0.07201(17) 0.15837(14) 0.0266(4) Uani 1 1 d . . .
C9 C 0.3490(3) 0.16028(19) 0.16152(16) 0.0322(4) Uani 1 1 d . . .
H9A H 0.2116 0.1642 0.1866 0.039 Uiso 1 1 calc R . .
C14 C 0.4533(3) 0.04352(16) 0.33516(14) 0.0266(4) Uani 1 1 d . . .
C15 C 0.6619(4) 0.02956(19) 0.36737(16) 0.0327(4) Uani 1 1 d . . .
H15A H 0.7416 -0.0199 0.3218 0.039 Uiso 1 1 calc R . .
C16 C 0.7487(3) 0.0908(2) 0.46862(16) 0.0343(4) Uani 1 1 d . . .
H16A H 0.8880 0.0823 0.4914 0.041 Uiso 1 1 calc R . .
C17 C 0.6297(3) 0.16452(18) 0.53632(15) 0.0303(4) Uani 1 1 d . . .
C18 C 0.4212(4) 0.1775(2) 0.50331(15) 0.0350(4) Uani 1 1 d . . .
H18A H 0.3409 0.2263 0.5491 0.042 Uiso 1 1 calc R . .
C19 C 0.3325(4) 0.1175(2) 0.40177(15) 0.0335(4) Uani 1 1 d . . .
H19A H 0.1942 0.1269 0.3789 0.040 Uiso 1 1 calc R . .
C20 C 0.7348(4) 0.2308(2) 0.64461(16) 0.0354(4) Uani 1 1 d . . .
N1S N -0.1489(5) 0.4270(2) 0.3603(2) 0.0585(6) Uani 1 1 d . . .
C1SA C -0.1224(11) 0.3313(5) 0.3740(5) 0.0695(17) Uani 0.628(8) 1 d P A 1
H1SA H -0.2389 0.2906 0.3941 0.083 Uiso 0.628(8) 1 calc PR A 1
C2SA C 0.0371(16) 0.4891(8) 0.3333(6) 0.119(4) Uani 0.628(8) 1 d P A 1
H2SA H 0.1306 0.4344 0.2996 0.179 Uiso 0.628(8) 1 calc PR A 1
H2SB H 0.1249 0.5543 0.3929 0.179 Uiso 0.628(8) 1 calc PR A 1
H2SC H -0.0188 0.5203 0.2893 0.179 Uiso 0.628(8) 1 calc PR A 1
C3SA C -0.3526(17) 0.4716(9) 0.3783(8) 0.133(4) Uani 0.628(8) 1 d P A 1
H3SA H -0.3208 0.5471 0.4373 0.199 Uiso 0.628(8) 1 calc PR A 1
H3SB H -0.4653 0.4145 0.3881 0.199 Uiso 0.628(8) 1 calc PR A 1
H3SC H -0.4078 0.4832 0.3215 0.199 Uiso 0.628(8) 1 calc PR A 1
C1SB C 0.032(2) 0.3840(13) 0.3313(8) 0.094(4) Uani 0.372(8) 1 d P A 2
H1SB H 0.1311 0.4106 0.2953 0.113 Uiso 0.372(8) 1 calc PR A 2
C3SB C -0.298(2) 0.3805(13) 0.4107(10) 0.099(5) Uani 0.372(8) 1 d P A 2
H3SD H -0.2225 0.3383 0.4397 0.148 Uiso 0.372(8) 1 calc PR A 2
H3SE H -0.4280 0.3260 0.3639 0.148 Uiso 0.372(8) 1 calc PR A 2
H3SF H -0.3450 0.4453 0.4629 0.148 Uiso 0.372(8) 1 calc PR A 2
C2SB C -0.210(3) 0.5190(11) 0.3320(11) 0.103(5) Uani 0.372(8) 1 d P A 2
H2SD H -0.0910 0.5458 0.3008 0.155 Uiso 0.372(8) 1 calc PR A 2
H2SE H -0.2301 0.5861 0.3912 0.155 Uiso 0.372(8) 1 calc PR A 2
H2SF H -0.3485 0.4851 0.2857 0.155 Uiso 0.372(8) 1 calc PR A 2
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'
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
O4 Cs1 O2 116.17(4) 2_655 1_455
O4 Cs1 O6 114.69(5) 2_655 2_656
O2 Cs1 O6 106.98(5) 1_455 2_656
O4 Cs1 O3 81.30(4) 2_655 2
O2 Cs1 O3 64.61(4) 1_455 2
O6 Cs1 O3 163.92(5) 2_656 2
O4 Cs1 O7 64.29(4) 2_655 .
O2 Cs1 O7 167.05(4) 1_455 .
O6 Cs1 O7 63.43(5) 2_656 .
O3 Cs1 O7 126.87(4) 2 .
O4 Cs1 O1 78.09(4) 2_655 .
O2 Cs1 O1 76.70(4) 1_455 .
O6 Cs1 O1 66.69(5) 2_656 .
O3 Cs1 O1 121.21(4) 2 .
O7 Cs1 O1 91.07(4) . .
O4 Cs1 O3 87.83(4) 2_655 1_445
O2 Cs1 O3 127.89(4) 1_455 1_445
O6 Cs1 O3 102.25(5) 2_656 1_445
O3 Cs1 O3 75.56(4) 2 1_445
O7 Cs1 O3 64.51(4) . 1_445
O1 Cs1 O3 155.38(4) . 1_445
O4 Cs1 O7 126.41(4) 2_655 1_455
O2 Cs1 O7 62.56(4) 1_455 1_455
O6 Cs1 O7 116.13(5) 2_656 1_455
O3 Cs1 O7 48.16(4) 2 1_455
O7 Cs1 O7 128.64(5) . 1_455
O1 Cs1 O7 138.39(4) . 1_455
O3 Cs1 O7 66.01(4) 1_445 1_455
O4 Cs1 O5 168.80(4) 2_655 2_556
O2 Cs1 O5 60.96(4) 1_455 2_556
O6 Cs1 O5 76.00(5) 2_656 2_556
O3 Cs1 O5 87.94(4) 2 2_556
O7 Cs1 O5 121.22(4) . 2_556
O1 Cs1 O5 110.48(4) . 2_556
O3 Cs1 O5 86.46(4) 1_445 2_556
O7 Cs1 O5 42.40(4) 1_455 2_556
O4 Cs1 O7 44.71(4) 2_655 2_545
O2 Cs1 O7 127.61(4) 1_455 2_545
O6 Cs1 O7 125.39(5) 2_656 2_545
O3 Cs1 O7 64.28(4) 2 2_545
O7 Cs1 O7 62.76(4) . 2_545
O1 Cs1 O7 122.50(4) . 2_545
O3 Cs1 O7 44.78(4) 1_445 2_545
O7 Cs1 O7 90.84(4) 1_455 2_545
O5 Cs1 O7 126.98(4) 2_556 2_545
O4 Cs1 S1 70.22(3) 2_655 .
O2 Cs1 S1 94.12(3) 1_455 .
O6 Cs1 S1 59.74(4) 2_656 .
O3 Cs1 S1 132.03(3) 2 .
O7 Cs1 S1 73.65(3) . .
O1 Cs1 S1 17.43(3) . .
O3 Cs1 S1 137.99(3) 1_445 .
O7 Cs1 S1 155.05(3) 1_455 .
O5 Cs1 S1 120.02(3) 2_556 .
O7 Cs1 S1 111.71(3) 2_545 .
O4 Cs1 Cs1 83.24(3) 2_655 2_445
O2 Cs1 Cs1 97.73(3) 1_455 2_445
O6 Cs1 Cs1 136.84(4) 2_656 2_445
O3 Cs1 Cs1 38.95(3) 2 2_445
O7 Cs1 Cs1 95.17(3) . 2_445
O1 Cs1 Cs1 155.40(3) . 2_445
O3 Cs1 Cs1 36.61(3) 1_445 2_445
O7 Cs1 Cs1 47.57(3) 1_455 2_445
O5 Cs1 Cs1 86.43(3) 2_556 2_445
O7 Cs1 Cs1 43.28(3) 2_545 2_445
S1 Cs1 Cs1 153.463(8) . 2_445
O4 Cs1 H7B 49.9 2_655 .
O2 Cs1 H7B 161.0 1_455 .
O6 Cs1 H7B 74.2 2_656 .
O3 Cs1 H7B 118.5 2 .
O7 Cs1 H7B 14.4 . .
O1 Cs1 H7B 86.8 . .
O3 Cs1 H7B 68.7 1_445 .
O7 Cs1 H7B 134.7 1_455 .
O5 Cs1 H7B 135.5 2_556 .
O7 Cs1 H7B 54.9 2_545 .
S1 Cs1 H7B 69.8 . .
Cs1 Cs1 H7B 93.3 2_445 .
O4 Cs1 H7C 69.1 2_655 .
O2 Cs1 H7C 174.8 1_455 .
O6 Cs1 H7C 69.8 2_656 .
O3 Cs1 H7C 117.4 2 .
O7 Cs1 H7C 14.1 . .
O1 Cs1 H7C 105.2 . .
O3 Cs1 H7C 50.5 1_445 .
O7 Cs1 H7C 114.7 1_455 .
O5 Cs1 H7C 113.9 2_556 .
O7 Cs1 H7C 55.7 2_545 .
S1 Cs1 H7C 87.8 . .
Cs1 Cs1 H7C 82.6 2_445 .
H7B Cs1 H7C 23.3 . .
O1 S1 O2 119.07(10) . .
O1 S1 C8 108.67(9) . .
O2 S1 C8 108.59(9) . .
O1 S1 C14 108.12(9) . .
O2 S1 C14 107.70(9) . .
C8 S1 C14 103.60(8) . .
O1 S1 Cs1 42.53(6) . .
O2 S1 Cs1 77.62(7) . .
C8 S1 Cs1 136.17(6) . .
C14 S1 Cs1 115.92(6) . .
S1 O1 Cs1 120.04(8) . .
C1SA O1S C1SB 63.7(6) . .
S1 O2 Cs1 160.27(9) . 1_655
C1 O3 Cs1 126.95(13) . 2
C1 O3 Cs1 127.47(13) . 1_665
Cs1 O3 Cs1 104.44(4) 2 1_665
C1 O4 Cs1 128.88(13) . 2_655
C20 O5 Cs1 141.94(14) . 2_556
C20 O6 Cs1 138.14(16) . 2_656
Cs1 O7 Cs1 128.64(5) . 1_655
Cs1 O7 Cs1 117.25(4) . 2_545
Cs1 O7 Cs1 89.16(4) 1_655 2_545
Cs1 O7 H7B 94.3 . .
Cs1 O7 H7B 63.7 1_655 .
Cs1 O7 H7B 55.9 2_545 .
Cs1 O7 H7C 98.9 . .
Cs1 O7 H7C 131.5 1_655 .
Cs1 O7 H7C 56.3 2_545 .
H7B O7 H7C 109.1 . .
O3 C1 O4 125.28(19) . .
O3 C1 C2 118.17(18) . .
O4 C1 C2 116.55(18) . .
C6 C2 C5 119.72(17) . .
C6 C2 C1 120.88(17) . .
C5 C2 C1 119.38(18) . .
C7 C5 C2 120.81(19) . .
C7 C5 H5A 119.6 . .
C2 C5 H5A 119.6 . .
C2 C6 C9 120.19(18) . .
C2 C6 H6A 119.9 . .
C9 C6 H6A 119.9 . .
C5 C7 C8 118.60(18) . .
C5 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C9 C8 C7 121.68(17) . .
C9 C8 S1 118.92(15) . .
C7 C8 S1 119.37(14) . .
C8 C9 C6 118.94(19) . .
C8 C9 H9A 120.5 . .
C6 C9 H9A 120.5 . .
C19 C14 C15 121.55(18) . .
C19 C14 S1 119.27(14) . .
C15 C14 S1 119.14(15) . .
C16 C15 C14 118.67(19) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
C15 C16 C17 120.58(19) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C16 C17 C18 120.23(18) . .
C16 C17 C20 118.15(19) . .
C18 C17 C20 121.6(2) . .
C17 C18 C19 120.0(2) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C14 C19 C18 118.99(19) . .
C14 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
O6 C20 O5 124.2(2) . .
O6 C20 C17 121.9(2) . .
O5 C20 C17 113.88(19) . .
C1SB N1S C1SA 62.7(7) . .
C1SB N1S C3SB 121.7(9) . .
C1SA N1S C3SB 59.3(7) . .
C1SB N1S C2SA 56.3(7) . .
C1SA N1S C2SA 117.9(6) . .
C3SB N1S C2SA 165.5(7) . .
C1SB N1S C3SA 172.4(7) . .
C1SA N1S C3SA 121.4(6) . .
C3SB N1S C3SA 63.2(8) . .
C2SA N1S C3SA 120.7(7) . .
C1SB N1S C2SB 120.2(10) . .
C1SA N1S C2SB 170.4(7) . .
C3SB N1S C2SB 117.9(10) . .
C2SA N1S C2SB 67.4(8) . .
C3SA N1S C2SB 54.7(7) . .
O1S C1SA N1S 120.4(5) . .
O1S C1SA H1SA 119.8 . .
N1S C1SA H1SA 119.8 . .
N1S C2SA H2SA 109.5 . .
N1S C2SA H2SB 109.5 . .
N1S C2SA H2SC 109.5 . .
N1S C3SA H3SA 109.5 . .
N1S C3SA H3SB 109.5 . .
N1S C3SA H3SC 109.5 . .
N1S C1SB O1S 112.1(10) . .
N1S C1SB H1SB 123.9 . .
O1S C1SB H1SB 123.9 . .
N1S C3SB H3SD 109.5 . .
N1S C3SB H3SE 109.5 . .
H3SD C3SB H3SE 109.5 . .
N1S C3SB H3SF 109.5 . .
H3SD C3SB H3SF 109.5 . .
H3SE C3SB H3SF 109.5 . .
N1S C2SB H2SD 109.5 . .
N1S C2SB H2SE 109.5 . .
H2SD C2SB H2SE 109.5 . .
N1S C2SB H2SF 109.5 . .
H2SD C2SB H2SF 109.5 . .
H2SE C2SB H2SF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O4 3.0709(17) 2_655
Cs1 O2 3.1022(16) 1_455
Cs1 O6 3.1037(16) 2_656
Cs1 O3 3.1323(16) 2
Cs1 O7 3.2299(18) .
Cs1 O1 3.2455(14) .
Cs1 O3 3.3015(15) 1_445
Cs1 O7 3.4870(17) 1_455
Cs1 O5 3.5243(17) 2_556
Cs1 O7 3.7544(16) 2_545
Cs1 H7B 3.4014 .
Cs1 H7C 3.4666 .
S1 O1 1.4380(15) .
S1 O2 1.4384(16) .
S1 C8 1.7648(19) .
S1 C14 1.7687(19) .
O1S C1SA 1.238(7) .
O1S C1SB 1.364(15) .
O2 Cs1 3.1022(16) 1_655
O3 C1 1.251(3) .
O3 Cs1 3.1323(16) 2
O3 Cs1 3.3015(15) 1_665
O4 C1 1.257(3) .
O4 Cs1 3.0708(17) 2_655
O5 C20 1.313(3) .
O5 Cs1 3.5243(17) 2_556
O6 C20 1.207(3) .
O6 Cs1 3.1038(16) 2_656
O7 Cs1 3.4870(17) 1_655
O7 Cs1 3.7544(16) 2_545
O7 H7B 0.8505 .
O7 H7C 0.8565 .
C1 C2 1.516(3) .
C2 C6 1.387(3) .
C2 C5 1.391(3) .
C5 C7 1.380(3) .
C5 H5A 0.9300 .
C6 C9 1.390(3) .
C6 H6A 0.9300 .
C7 C8 1.390(3) .
C7 H7A 0.9300 .
C8 C9 1.383(3) .
C9 H9A 0.9300 .
C14 C19 1.387(3) .
C14 C15 1.390(3) .
C15 C16 1.384(3) .
C15 H15A 0.9300 .
C16 C17 1.385(3) .
C16 H16A 0.9300 .
C17 C18 1.388(3) .
C17 C20 1.499(3) .
C18 C19 1.390(3) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
N1S C1SB 1.320(12) .
N1S C1SA 1.328(6) .
N1S C3SB 1.396(11) .
N1S C2SA 1.423(7) .
N1S C3SA 1.435(8) .
N1S C2SB 1.470(12) .
C1SA H1SA 0.9300 .
C2SA H2SA 0.9600 .
C2SA H2SB 0.9600 .
C2SA H2SC 0.9600 .
C3SA H3SA 0.9600 .
C3SA H3SB 0.9600 .
C3SA H3SC 0.9600 .
C1SB H1SB 0.9300 .
C3SB H3SD 0.9600 .
C3SB H3SE 0.9600 .
C3SB H3SF 0.9600 .
C2SB H2SD 0.9600 .
C2SB H2SE 0.9600 .
C2SB H2SF 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O3 0.85 1.87 2.720(2) 173.0 2_655
O7 H7C O4 0.86 1.82 2.672(2) 175.7 1_445
