#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:20:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178895 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112435.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_4112435
loop_
_publ_author_name
'Milya G. Davlieva'
'Jian-Ming Lü'
'Sergey V. Lindeman'
'Jay K. Kochi'
_publ_section_title
;
 Crystallographic Distinction between "Contact" and "Separated" Ion Pairs:
 Structural Effects on Electronic/ESR Spectra of Alkali-Metal
 Nitrobenzenides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4557
_journal_page_last               4565
_journal_paper_doi               10.1021/ja049856k
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C44 H74 Cs2 N2 O18'
_chemical_formula_weight         1184.88
_chemical_name_systematic
; 
 Bis(cesium 18-crown-6 nitrobenzenide) tetrahydrofurane disolvate
;
_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
_cell_angle_alpha                99.0780(10)
_cell_angle_beta                 93.0020(10)
_cell_angle_gamma                102.6190(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5177(5)
_cell_length_b                   12.4319(7)
_cell_length_c                   26.1918(14)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2661.7(3)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.625 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28877
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment
;
Riding model wit Uiso=1.2Uiso/eq of an adjacent atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         16458
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         0.109
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+1.4134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1053
_refine_ls_wR_factor_obs         0.0960
_reflns_number_observed          12953
_reflns_number_total             16475
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja049856krom20040109_111815.cif
_cod_data_source_block           milmsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.4134P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.4134P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112435
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cs1 Cs 0.16782(2) 0.590532(13) 0.450870(6) 0.03214(5) Uani 1 d . .
O1A O 0.1559(3) 0.6161(2) 0.57712(9) 0.0438(5) Uani 1 d . .
O2A O -0.0625(3) 0.6574(2) 0.54093(8) 0.0424(5) Uani 1 d . .
N1A N 0.0513(3) 0.6775(2) 0.57828(9) 0.0345(5) Uani 1 d . .
C1A C 0.0629(4) 0.7671(2) 0.61843(12) 0.0435(7) Uani 1 d . .
C2A C 0.1948(6) 0.7958(3) 0.65585(14) 0.0624(11) Uani 1 d . .
H2AA H 0.2760(6) 0.7541(3) 0.65469(14) 0.075 Uiso 1 calc R .
C3A C 0.2037(9) 0.8882(4) 0.6952(2) 0.102(2) Uani 1 d . .
H3AA H 0.2916(9) 0.9089(4) 0.7214(2) 0.122 Uiso 1 calc R .
C4A C 0.0858(11) 0.9498(4) 0.6964(2) 0.118(3) Uani 1 d . .
H4AA H 0.0949(11) 1.0135(4) 0.7227(2) 0.141 Uiso 1 calc R .
C5A C -0.0415(9) 0.9191(4) 0.6603(2) 0.102(2) Uani 1 d . .
H5AA H -0.1231(9) 0.9606(4) 0.6621(2) 0.123 Uiso 1 calc R .
C6A C -0.0561(6) 0.8288(3) 0.62084(15) 0.0648(12) Uani 1 d . .
H6AA H -0.1463(6) 0.8087(3) 0.59553(15) 0.078 Uiso 1 calc R .
O3A O 0.2341(3) 0.4488(2) 0.34755(8) 0.0428(5) Uani 1 d . .
O4A O 0.5199(3) 0.5565(2) 0.41018(9) 0.0449(5) Uani 1 d . .
O5A O 0.5183(2) 0.7322(2) 0.49415(9) 0.0408(5) Uani 1 d . .
O6A O 0.2887(3) 0.8626(2) 0.48108(8) 0.0399(4) Uani 1 d . .
O7A O 0.0089(3) 0.7674(2) 0.40809(8) 0.0382(4) Uani 1 d . .
O8A O 0.0286(3) 0.5906(2) 0.32574(8) 0.0395(4) Uani 1 d . .
C11A C 0.3823(5) 0.4150(3) 0.34154(14) 0.0521(8) Uani 1 d . .
H11A H 0.4447(5) 0.4565(3) 0.31708(14) 0.063 Uiso 1 calc R .
H11B H 0.3602(5) 0.3340(3) 0.32719(14) 0.063 Uiso 1 calc R .
C12A C 0.4774(4) 0.4384(3) 0.39322(14) 0.0485(8) Uani 1 d . .
H12A H 0.4121(4) 0.4016(3) 0.41852(14) 0.058 Uiso 1 calc R .
H12B H 0.5761(4) 0.4088(3) 0.39030(14) 0.058 Uiso 1 calc R .
C13A C 0.6386(4) 0.5899(3) 0.45335(12) 0.0411(7) Uani 1 d . .
H13A H 0.7420(4) 0.5734(3) 0.44292(12) 0.049 Uiso 1 calc R .
H13B H 0.6034(4) 0.5480(3) 0.48146(12) 0.049 Uiso 1 calc R .
C14A C 0.6611(3) 0.7120(3) 0.47214(13) 0.0416(6) Uani 1 d . .
H14A H 0.7547(3) 0.7386(3) 0.49860(13) 0.050 Uiso 1 calc R .
H14B H 0.6826(3) 0.7532(3) 0.44291(13) 0.050 Uiso 1 calc R .
C15A C 0.5369(4) 0.8444(3) 0.5193(2) 0.0506(8) Uani 1 d . .
H15A H 0.5900(4) 0.8963(3) 0.4970(2) 0.061 Uiso 1 calc R .
H15B H 0.6055(4) 0.8579(3) 0.5524(2) 0.061 Uiso 1 calc R .
C16A C 0.3745(4) 0.8647(3) 0.52951(13) 0.0458(7) Uani 1 d . .
H16A H 0.3148(4) 0.8061(3) 0.54740(13) 0.055 Uiso 1 calc R .
H16B H 0.3858(4) 0.9383(3) 0.55206(13) 0.055 Uiso 1 calc R .
C17A C 0.1348(4) 0.8869(2) 0.48597(13) 0.0414(7) Uani 1 d . .
H17A H 0.1463(4) 0.9627(2) 0.50652(13) 0.050 Uiso 1 calc R .
H17B H 0.0671(4) 0.8321(2) 0.50402(13) 0.050 Uiso 1 calc R .
C18A C 0.0574(4) 0.8811(2) 0.43263(13) 0.0422(7) Uani 1 d . .
H18A H -0.0377(4) 0.9147(2) 0.43490(13) 0.051 Uiso 1 calc R .
H18B H 0.1350(4) 0.9235(2) 0.41208(13) 0.051 Uiso 1 calc R .
C19A C -0.0585(4) 0.7557(3) 0.35630(12) 0.0450(7) Uani 1 d . .
H19A H 0.0227(4) 0.7943(3) 0.33554(12) 0.054 Uiso 1 calc R .
H19B H -0.1526(4) 0.7905(3) 0.35589(12) 0.054 Uiso 1 calc R .
C20A C -0.1103(4) 0.6344(3) 0.33333(12) 0.0437(7) Uani 1 d . .
H20A H -0.1782(4) 0.5937(3) 0.35691(12) 0.052 Uiso 1 calc R .
H20B H -0.1750(4) 0.6247(3) 0.29972(12) 0.052 Uiso 1 calc R .
C21A C -0.0108(4) 0.4728(3) 0.30852(13) 0.0475(8) Uani 1 d . .
H21A H -0.0832(4) 0.4540(3) 0.27598(13) 0.057 Uiso 1 calc R .
H21B H -0.0683(4) 0.4350(3) 0.33504(13) 0.057 Uiso 1 calc R .
C22A C 0.1392(5) 0.4329(3) 0.29941(12) 0.0496(8) Uani 1 d . .
H22A H 0.1114(5) 0.3526(3) 0.28365(12) 0.060 Uiso 1 calc R .
H22B H 0.2014(5) 0.4751(3) 0.27513(12) 0.060 Uiso 1 calc R .
Cs2 Cs 0.19110(2) 0.126022(13) 0.049071(7) 0.03448(5) Uani 1 d . .
O1B O 0.0810(3) -0.1300(2) 0.04268(8) 0.0408(5) Uani 1 d . .
O2B O -0.1166(3) -0.0614(2) 0.07934(9) 0.0452(5) Uani 1 d . .
N1B N -0.0097(3) -0.1209(2) 0.08061(9) 0.0344(5) Uani 1 d . .
C1B C 0.0069(4) -0.1756(2) 0.12236(11) 0.0352(6) Uani 1 d . .
C2B C -0.0960(4) -0.1698(3) 0.16215(13) 0.0441(7) Uani 1 d . .
H2BA H -0.1788(4) -0.1298(3) 0.16081(13) 0.053 Uiso 1 calc R .
C3B C -0.0741(5) -0.2242(3) 0.20398(14) 0.0575(9) Uani 1 d . .
H3BA H -0.1430(5) -0.2208(3) 0.23127(14) 0.069 Uiso 1 calc R .
C4B C 0.0449(6) -0.2824(3) 0.20636(15) 0.0633(11) Uani 1 d . .
H4BA H 0.0587(6) -0.3183(3) 0.23517(15) 0.076 Uiso 1 calc R .
C5B C 0.1449(5) -0.2884(3) 0.16635(14) 0.0552(9) Uani 1 d . .
H5BA H 0.2262(5) -0.3297(3) 0.16774(14) 0.066 Uiso 1 calc R .
C6B C 0.1281(4) -0.2355(3) 0.12461(12) 0.0442(7) Uani 1 d . .
H6BA H 0.1980(4) -0.2395(3) 0.09763(12) 0.053 Uiso 1 calc R .
O3B O 0.1227(3) 0.2264(2) 0.17224(9) 0.0501(5) Uani 1 d . .
O4B O 0.0600(3) 0.3400(2) 0.09051(9) 0.0464(5) Uani 1 d . .
O5B O 0.3005(3) 0.3747(2) 0.01906(10) 0.0490(5) Uani 1 d . .
O6B O 0.5220(3) 0.2325(2) 0.00713(10) 0.0475(5) Uani 1 d . .
O7B O 0.5688(3) 0.1205(2) 0.09074(9) 0.0504(6) Uani 1 d . .
O8B O 0.3168(3) 0.0672(2) 0.15332(9) 0.0501(6) Uani 1 d . .
C11B C -0.0199(5) 0.2644(3) 0.16501(14) 0.0556(9) Uani 1 d . .
H11C H -0.0651(5) 0.2798(3) 0.19875(14) 0.067 Uiso 1 calc R .
H11D H -0.1014(5) 0.2060(3) 0.14157(14) 0.067 Uiso 1 calc R .
C12B C 0.0177(5) 0.3682(3) 0.1421(2) 0.0610(10) Uani 1 d . .
H12C H -0.0774(5) 0.4018(3) 0.1416(2) 0.073 Uiso 1 calc R .
H12D H 0.1087(5) 0.4235(3) 0.1632(2) 0.073 Uiso 1 calc R .
C13B C 0.0954(5) 0.4336(3) 0.0651(2) 0.0574(10) Uani 1 d . .
H13C H 0.1832(5) 0.4925(3) 0.0856(2) 0.069 Uiso 1 calc R .
H13D H -0.0013(5) 0.4648(3) 0.0617(2) 0.069 Uiso 1 calc R .
C14B C 0.1456(4) 0.3978(3) 0.0129(2) 0.0545(9) Uani 1 d . .
H14C H 0.0670(4) 0.3300(3) -0.0053(2) 0.065 Uiso 1 calc R .
H14D H 0.1493(4) 0.4578(3) -0.0080(2) 0.065 Uiso 1 calc R .
C15B C 0.3609(5) 0.3406(3) -0.02868(15) 0.0553(9) Uani 1 d . .
H15C H 0.3617(5) 0.3976(3) -0.05124(15) 0.066 Uiso 1 calc R .
H15D H 0.2912(5) 0.2689(3) -0.04687(15) 0.066 Uiso 1 calc R .
C16B C 0.5285(5) 0.3271(3) -0.0176(2) 0.0585(9) Uani 1 d . .
H16C H 0.5804(5) 0.3165(3) -0.0504(2) 0.070 Uiso 1 calc R .
H16D H 0.5935(5) 0.3951(3) 0.0052(2) 0.070 Uiso 1 calc R .
C17B C 0.6776(4) 0.2271(3) 0.02795(14) 0.0484(8) Uani 1 d . .
H17C H 0.7193(4) 0.2907(3) 0.05674(14) 0.058 Uiso 1 calc R .
H17D H 0.7541(4) 0.2317(3) 0.00075(14) 0.058 Uiso 1 calc R .
C18B C 0.6630(4) 0.1194(3) 0.04730(13) 0.0482(8) Uani 1 d . .
H18C H 0.6106(4) 0.0563(3) 0.01944(13) 0.058 Uiso 1 calc R .
H18D H 0.7716(4) 0.1095(3) 0.05772(13) 0.058 Uiso 1 calc R .
C19B C 0.5339(5) 0.0162(3) 0.1089(2) 0.0574(9) Uani 1 d . .
H19C H 0.6336(5) -0.0115(3) 0.1128(2) 0.069 Uiso 1 calc R .
H19D H 0.4545(5) -0.0402(3) 0.0839(2) 0.069 Uiso 1 calc R .
C20B C 0.4664(5) 0.0355(3) 0.1601(2) 0.0613(10) Uani 1 d . .
H20C H 0.4493(5) -0.0338(3) 0.1753(2) 0.074 Uiso 1 calc R .
H20D H 0.5435(5) 0.0953(3) 0.1843(2) 0.074 Uiso 1 calc R .
C21B C 0.2475(6) 0.0895(4) 0.20066(14) 0.0625(10) Uani 1 d . .
H21C H 0.3225(6) 0.1509(4) 0.22466(14) 0.075 Uiso 1 calc R .
H21D H 0.2281(6) 0.0220(4) 0.21722(14) 0.075 Uiso 1 calc R .
C22B C 0.0926(5) 0.1217(3) 0.19032(15) 0.0604(10) Uani 1 d . .
H22C H 0.0215(5) 0.0633(3) 0.16384(15) 0.072 Uiso 1 calc R .
H22D H 0.0369(5) 0.1282(3) 0.22253(15) 0.072 Uiso 1 calc R .
O1S O 0.3733(9) 0.9142(5) 0.3514(3) 0.080(2) Uiso 0.50 d PD 1
C1S C 0.3937(14) 0.9015(8) 0.2959(4) 0.071(3) Uiso 0.50 d PD 1
H1S1 H 0.2861(14) 0.8799(8) 0.2761(4) 0.085 Uiso 0.50 calc PR 1
H1S2 H 0.4509(14) 0.9742(8) 0.2877(4) 0.085 Uiso 0.50 calc PR 1
C2S C 0.4844(23) 0.8174(13) 0.2795(6) 0.112(6) Uiso 0.50 d PD 1
H2S1 H 0.6019(23) 0.8512(13) 0.2834(6) 0.135 Uiso 0.50 calc PR 1
H2S2 H 0.4518(23) 0.7821(13) 0.2428(6) 0.135 Uiso 0.50 calc PR 1
C3S C 0.4443(25) 0.7354(13) 0.3138(6) 0.115(7) Uiso 0.50 d PD 1
H3S1 H 0.3538(25) 0.6725(13) 0.2978(6) 0.138 Uiso 0.50 calc PR 1
H3S2 H 0.5387(25) 0.7057(13) 0.3230(6) 0.138 Uiso 0.50 calc PR 1
C4S C 0.3986(16) 0.8013(9) 0.3579(4) 0.086(3) Uiso 0.50 d PD 1
H4S1 H 0.4831(16) 0.8121(9) 0.3869(4) 0.103 Uiso 0.50 calc PR 1
H4S2 H 0.2973(16) 0.7579(9) 0.3684(4) 0.103 Uiso 0.50 calc PR 1
O1SA O 0.4733(16) 0.8532(10) 0.3643(4) 0.154(4) Uiso 0.50 d PD -2
C1SA C 0.4294(23) 0.9080(13) 0.3164(6) 0.136(7) Uiso 0.50 d PD -2
H1S3 H 0.3110(23) 0.8979(13) 0.3102(6) 0.164 Uiso 0.50 calc PR -2
H1S4 H 0.4806(23) 0.9890(13) 0.3224(6) 0.164 Uiso 0.50 calc PR -2
C2SA C 0.4938(21) 0.8482(13) 0.2722(5) 0.101(5) Uiso 0.50 d PD -2
H2S3 H 0.4052(21) 0.8150(13) 0.2445(5) 0.121 Uiso 0.50 calc PR -2
H2S4 H 0.5761(21) 0.9024(13) 0.2582(5) 0.121 Uiso 0.50 calc PR -2
C3SA C 0.5641(14) 0.7624(9) 0.2860(4) 0.088(3) Uiso 0.50 d PD -2
H3S3 H 0.6802(14) 0.7891(9) 0.2981(4) 0.106 Uiso 0.50 calc PR -2
H3S4 H 0.5472(14) 0.6965(9) 0.2579(4) 0.106 Uiso 0.50 calc PR -2
C4SA C 0.4607(20) 0.7427(11) 0.3287(6) 0.092(5) Uiso 0.50 d PD -2
H4S3 H 0.4965(20) 0.6891(11) 0.3482(6) 0.110 Uiso 0.50 calc PR -2
H4S4 H 0.3472(20) 0.7106(11) 0.3144(6) 0.110 Uiso 0.50 calc PR -2
O2S O 0.6092(14) 0.4595(9) 0.1256(4) 0.133(3) Uiso 0.50 d PD 1
C5S C 0.5492(19) 0.3699(10) 0.1582(6) 0.106(4) Uiso 0.50 d PD 1
H5S1 H 0.4461(19) 0.3201(10) 0.1417(6) 0.128 Uiso 0.50 calc PR 1
H5S2 H 0.6295(19) 0.3240(10) 0.1613(6) 0.128 Uiso 0.50 calc PR 1
C6S C 0.5255(35) 0.4287(17) 0.2103(7) 0.208(12) Uiso 0.50 d PD 1
H6S1 H 0.4189(35) 0.3941(17) 0.2208(7) 0.249 Uiso 0.50 calc PR 1
H6S2 H 0.6101(35) 0.4223(17) 0.2363(7) 0.249 Uiso 0.50 calc PR 1
C7S C 0.5339(18) 0.5369(11) 0.2080(5) 0.108(4) Uiso 0.50 d PD 1
H7S1 H 0.6337(18) 0.5843(11) 0.2279(5) 0.129 Uiso 0.50 calc PR 1
H7S2 H 0.4399(18) 0.5604(11) 0.2231(5) 0.129 Uiso 0.50 calc PR 1
C8S C 0.5342(30) 0.5484(16) 0.1571(6) 0.137(6) Uiso 0.50 d PD 1
H8S1 H 0.5968(30) 0.6241(16) 0.1544(6) 0.165 Uiso 0.50 calc PR 1
H8S2 H 0.4220(30) 0.5405(16) 0.1424(6) 0.165 Uiso 0.50 calc PR 1
O2SA O 0.5449(20) 0.3730(13) 0.1968(7) 0.181(5) Uiso 0.50 d PD 2
C5SA C 0.4756(18) 0.3850(11) 0.1406(5) 0.112(4) Uiso 0.50 d PD 2
H5S3 H 0.5496(18) 0.3734(11) 0.1134(5) 0.135 Uiso 0.50 calc PR 2
H5S4 H 0.3661(18) 0.3373(11) 0.1297(5) 0.135 Uiso 0.50 calc PR 2
C6SA C 0.4761(26) 0.5123(17) 0.1592(10) 0.212(14) Uiso 0.50 d PD 2
H6S3 H 0.4265(26) 0.5465(17) 0.1327(10) 0.254 Uiso 0.50 calc PR 2
H6S4 H 0.4306(26) 0.5272(17) 0.1929(10) 0.254 Uiso 0.50 calc PR 2
C7SA C 0.6596(23) 0.5405(15) 0.1632(8) 0.173(8) Uiso 0.50 d PD 2
H7S3 H 0.7034(23) 0.5135(15) 0.1305(8) 0.207 Uiso 0.50 calc PR 2
H7S4 H 0.7073(23) 0.6212(15) 0.1751(8) 0.207 Uiso 0.50 calc PR 2
C8SA C 0.6756(23) 0.4730(16) 0.2034(8) 0.190(8) Uiso 0.50 d PD 2
H8S3 H 0.7802(23) 0.4507(16) 0.2021(8) 0.228 Uiso 0.50 calc PR 2
H8S4 H 0.6753(23) 0.5187(16) 0.2380(8) 0.228 Uiso 0.50 calc PR 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'
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'
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
O2A Cs1 O3A 71.87(6) 2_566 .
O2A Cs1 O7A 136.27(6) 2_566 .
O3A Cs1 O7A 101.32(5) . .
O2A Cs1 O5A 121.05(6) 2_566 .
O3A Cs1 O5A 102.20(6) . .
O7A Cs1 O5A 102.67(5) . .
O2A Cs1 O6A 162.26(6) 2_566 .
O3A Cs1 O6A 124.16(6) . .
O7A Cs1 O6A 53.47(5) . .
O5A Cs1 O6A 52.34(5) . .
O2A Cs1 O2A 91.15(5) 2_566 .
O3A Cs1 O2A 153.22(6) . .
O7A Cs1 O2A 76.41(5) . .
O5A Cs1 O2A 104.33(6) . .
O6A Cs1 O2A 76.39(5) . .
O2A Cs1 O1A 81.01(6) 2_566 .
O3A Cs1 O1A 147.74(5) . .
O7A Cs1 O1A 110.40(5) . .
O5A Cs1 O1A 76.92(6) . .
O6A Cs1 O1A 81.35(5) . .
O2A Cs1 O1A 39.96(5) . .
O2A Cs1 O1A 41.04(5) 2_566 2_566
O3A Cs1 O1A 75.76(6) . 2_566
O7A Cs1 O1A 95.24(5) . 2_566
O5A Cs1 O1A 161.99(5) . 2_566
O6A Cs1 O1A 143.33(5) . 2_566
O2A Cs1 O1A 77.87(5) . 2_566
O1A Cs1 O1A 95.18(5) . 2_566
O2A Cs1 O4A 91.51(6) 2_566 .
O3A Cs1 O4A 51.37(6) . .
O7A Cs1 O4A 118.43(5) . .
O5A Cs1 O4A 51.98(5) . .
O6A Cs1 O4A 93.97(5) . .
O2A Cs1 O4A 152.71(5) . .
O1A Cs1 O4A 113.97(5) . .
O1A Cs1 O4A 120.11(5) 2_566 .
O2A Cs1 N1A 22.41(5) 2_566 2_566
O3A Cs1 N1A 63.78(6) . 2_566
O7A Cs1 N1A 115.15(6) . 2_566
O5A Cs1 N1A 141.31(5) . 2_566
O6A Cs1 N1A 165.48(6) . 2_566
O2A Cs1 N1A 92.62(6) . 2_566
O1A Cs1 N1A 96.42(6) . 2_566
O1A Cs1 N1A 22.23(5) 2_566 2_566
O4A Cs1 N1A 100.00(6) . 2_566
O2A Cs1 O8A 101.97(5) 2_566 .
O3A Cs1 O8A 51.04(5) . .
O7A Cs1 O8A 51.54(5) . .
O5A Cs1 O8A 119.28(6) . .
O6A Cs1 O8A 94.92(5) . .
O2A Cs1 O8A 116.22(5) . .
O1A Cs1 O8A 156.15(5) . .
O1A Cs1 O8A 73.74(5) 2_566 .
O4A Cs1 O8A 89.72(5) . .
N1A Cs1 O8A 81.30(5) 2_566 .
O2A Cs1 N1A 92.22(5) 2_566 .
O3A Cs1 N1A 164.09(6) . .
O7A Cs1 N1A 90.05(5) . .
O5A Cs1 N1A 85.88(6) . .
O6A Cs1 N1A 71.61(5) . .
O2A Cs1 N1A 21.01(5) . .
O1A Cs1 N1A 20.98(5) . .
O1A Cs1 N1A 92.28(6) 2_566 .
O4A Cs1 N1A 131.70(6) . .
N1A Cs1 N1A 101.38(5) 2_566 .
O8A Cs1 N1A 136.04(5) . .
N1A O1A Cs1 93.61(15) . .
N1A O1A Cs1 83.20(15) . 2_566
Cs1 O1A Cs1 84.82(5) . 2_566
N1A O2A Cs1 93.27(14) . 2_566
N1A O2A Cs1 94.1(2) . .
Cs1 O2A Cs1 88.85(5) 2_566 .
O1A N1A O2A 119.8(2) . .
O1A N1A C1A 120.5(3) . .
O2A N1A C1A 119.7(2) . .
O1A N1A Cs1 74.57(14) . 2_566
O2A N1A Cs1 64.33(13) . 2_566
C1A N1A Cs1 135.8(2) . 2_566
O1A N1A Cs1 65.40(14) . .
O2A N1A Cs1 64.85(14) . .
C1A N1A Cs1 145.2(2) . .
Cs1 N1A Cs1 78.62(5) 2_566 .
N1A C1A C2A 119.7(3) . .
N1A C1A C6A 119.9(3) . .
C2A C1A C6A 120.4(3) . .
C1A C2A C3A 117.9(5) . .
C4A C3A C2A 120.9(6) . .
C5A C4A C3A 119.9(4) . .
C4A C5A C6A 121.5(5) . .
C5A C6A C1A 119.4(5) . .
C22A O3A C11A 112.4(2) . .
C22A O3A Cs1 124.1(2) . .
C11A O3A Cs1 122.2(2) . .
C12A O4A C13A 112.8(2) . .
C12A O4A Cs1 98.6(2) . .
C13A O4A Cs1 108.4(2) . .
C15A O5A C14A 112.8(2) . .
C15A O5A Cs1 118.8(2) . .
C14A O5A Cs1 122.9(2) . .
C17A O6A C16A 113.6(2) . .
C17A O6A Cs1 97.7(2) . .
C16A O6A Cs1 96.4(2) . .
C19A O7A C18A 112.1(2) . .
C19A O7A Cs1 124.6(2) . .
C18A O7A Cs1 118.8(2) . .
C20A O8A C21A 112.4(2) . .
C20A O8A Cs1 101.7(2) . .
C21A O8A Cs1 97.7(2) . .
O3A C11A C12A 109.1(3) . .
O4A C12A C11A 108.1(3) . .
O4A C12A Cs1 59.67(15) . .
C11A C12A Cs1 89.4(2) . .
O4A C13A C14A 109.0(2) . .
O5A C14A C13A 109.1(2) . .
O5A C15A C16A 108.8(3) . .
O6A C16A C15A 108.3(3) . .
O6A C16A Cs1 61.13(14) . .
C15A C16A Cs1 92.0(2) . .
O6A C17A C18A 108.2(2) . .
O6A C17A Cs1 60.23(13) . .
C18A C17A Cs1 89.9(2) . .
O7A C18A C17A 109.0(2) . .
O7A C19A C20A 109.3(2) . .
O8A C20A C19A 109.0(3) . .
O8A C21A C22A 109.7(3) . .
O8A C21A Cs1 61.02(14) . .
C22A C21A Cs1 88.0(2) . .
O3A C22A C21A 109.3(3) . .
O1B Cs2 O8B 72.21(6) . .
O1B Cs2 O4B 137.19(6) . .
O8B Cs2 O4B 101.06(6) . .
O1B Cs2 O6B 120.60(6) . .
O8B Cs2 O6B 100.72(6) . .
O4B Cs2 O6B 102.21(6) . .
O1B Cs2 O5B 163.20(6) . .
O8B Cs2 O5B 122.57(6) . .
O4B Cs2 O5B 52.75(6) . .
O6B Cs2 O5B 52.60(6) . .
O1B Cs2 O1B 93.01(5) . 2
O8B Cs2 O1B 155.44(6) . 2
O4B Cs2 O1B 76.20(5) . 2
O6B Cs2 O1B 103.72(6) . 2
O5B Cs2 O1B 75.64(6) . 2
O1B Cs2 O2B 40.68(5) . .
O8B Cs2 O2B 75.47(6) . .
O4B Cs2 O2B 96.52(6) . .
O6B Cs2 O2B 161.27(5) . .
O5B Cs2 O2B 144.68(5) . .
O1B Cs2 O2B 80.57(5) 2 .
O1B Cs2 O2B 83.14(5) . 2
O8B Cs2 O2B 149.28(6) . 2
O4B Cs2 O2B 109.53(5) . 2
O6B Cs2 O2B 76.04(6) . 2
O5B Cs2 O2B 80.24(6) . 2
O1B Cs2 O2B 39.75(5) 2 2
O2B Cs2 O2B 97.72(5) . 2
O1B Cs2 O7B 90.72(6) . .
O8B Cs2 O7B 50.88(6) . .
O4B Cs2 O7B 118.29(6) . .
O6B Cs2 O7B 51.24(6) . .
O5B Cs2 O7B 93.62(6) . .
O1B Cs2 O7B 151.59(6) 2 .
O2B Cs2 O7B 118.79(6) . .
O2B Cs2 O7B 113.17(6) 2 .
O1B Cs2 O3B 102.70(5) . .
O8B Cs2 O3B 51.49(6) . .
O4B Cs2 O3B 51.00(6) . .
O6B Cs2 O3B 118.25(6) . .
O5B Cs2 O3B 93.52(6) . .
O1B Cs2 O3B 116.42(6) 2 .
O2B Cs2 O3B 74.12(6) . .
O2B Cs2 O3B 156.15(6) 2 .
O7B Cs2 O3B 90.07(6) . .
O1B Cs2 N1B 22.24(5) . .
O8B Cs2 N1B 63.78(6) . .
O4B Cs2 N1B 116.28(6) . .
O6B Cs2 N1B 140.24(6) . .
O5B Cs2 N1B 166.74(6) . .
O1B Cs2 N1B 95.12(6) 2 .
O2B Cs2 N1B 22.08(5) . .
O2B Cs2 N1B 98.86(6) 2 .
O7B Cs2 N1B 98.83(6) . .
O3B Cs2 N1B 81.98(6) . .
O1B Cs2 N1B 93.86(5) . 2
O8B Cs2 N1B 166.05(6) . 2
O4B Cs2 N1B 89.61(5) . 2
O6B Cs2 N1B 85.58(6) . 2
O5B Cs2 N1B 71.12(6) . 2
O1B Cs2 N1B 20.72(5) 2 2
O2B Cs2 N1B 94.55(6) . 2
O2B Cs2 N1B 20.78(5) 2 2
O7B Cs2 N1B 130.91(6) . 2
O3B Cs2 N1B 135.74(6) . 2
N1B Cs2 N1B 103.48(5) . 2
N1B O1B Cs2 93.25(14) . .
N1B O1B Cs2 96.3(2) . 2
Cs2 O1B Cs2 86.99(5) . 2
N1B O2B Cs2 83.0(2) . .
N1B O2B Cs2 93.5(2) . 2
Cs2 O2B Cs2 82.28(5) . 2
O1B N1B O2B 119.7(2) . .
O1B N1B C1B 120.1(2) . .
O2B N1B C1B 120.2(2) . .
O1B N1B Cs2 64.50(13) . .
O2B N1B Cs2 74.90(14) . .
C1B N1B Cs2 133.9(2) . .
O1B N1B Cs2 62.96(14) . 2
O2B N1B Cs2 65.69(14) . 2
C1B N1B Cs2 149.2(2) . 2
Cs2 N1B Cs2 76.52(5) . 2
N1B C1B C2B 120.0(3) . .
N1B C1B C6B 119.7(3) . .
C2B C1B C6B 120.2(3) . .
C3B C2B C1B 118.5(3) . .
C4B C3B C2B 121.4(3) . .
C3B C4B C5B 119.5(3) . .
C6B C5B C4B 121.0(3) . .
C5B C6B C1B 119.4(3) . .
C11B O3B C22B 112.1(3) . .
C11B O3B Cs2 102.9(2) . .
C22B O3B Cs2 96.9(2) . .
C13B O4B C12B 112.6(3) . .
C13B O4B Cs2 119.0(2) . .
C12B O4B Cs2 124.7(2) . .
C15B O5B C14B 113.2(3) . .
C15B O5B Cs2 96.6(2) . .
C14B O5B Cs2 98.5(2) . .
C16B O6B C17B 112.1(3) . .
C16B O6B Cs2 118.1(2) . .
C17B O6B Cs2 124.7(2) . .
C18B O7B C19B 113.3(3) . .
C18B O7B Cs2 108.2(2) . .
C19B O7B Cs2 98.7(2) . .
C21B O8B C20B 112.7(3) . .
C21B O8B Cs2 123.3(2) . .
C20B O8B Cs2 123.1(2) . .
O3B C11B C12B 109.2(3) . .
O4B C12B C11B 108.5(3) . .
O4B C13B C14B 109.0(3) . .
O5B C14B C13B 108.5(3) . .
O5B C14B Cs2 59.51(14) . .
C13B C14B Cs2 90.8(2) . .
O5B C15B C16B 108.4(3) . .
O5B C15B Cs2 61.1(2) . .
C16B C15B Cs2 92.1(2) . .
O6B C16B C15B 109.1(3) . .
O6B C17B C18B 108.6(3) . .
O7B C18B C17B 109.0(2) . .
O7B C19B C20B 107.6(3) . .
O7B C19B Cs2 59.8(2) . .
C20B C19B Cs2 88.5(2) . .
O8B C20B C19B 109.6(3) . .
O8B C21B C22B 109.4(3) . .
O3B C22B C21B 109.8(3) . .
O3B C22B Cs2 61.4(2) . .
C21B C22B Cs2 88.5(2) . .
C1S O1S C4S 96.1(6) . .
C2S C1S O1S 112.1(9) . .
C1S C2S C3S 104.9(10) . .
C4S C3S C2S 101.6(11) . .
C3S C4S O1S 116.8(9) . .
C4SA O1SA C1SA 90.5(9) . .
C2SA C1SA O1SA 104.6(10) . .
C3SA C2SA C1SA 112.7(10) . .
C2SA C3SA C4SA 94.0(10) . .
C3SA C4SA O1SA 108.6(10) . .
C5S O2S C8S 94.6(9) . .
C6S C5S O2S 107.2(10) . .
C7S C6S C5S 108.9(12) . .
C6S C7S C8S 107.7(12) . .
C7S C8S O2S 111.0(11) . .
C8SA O2SA C5SA 95.6(10) . .
C6SA C5SA O2SA 92.1(11) . .
C7SA C6SA C5SA 89.5(12) . .
C8SA C7SA C6SA 94.5(13) . .
O2SA C8SA C7SA 111.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2A 3.061(2) 2_566
Cs1 O3A 3.137(2) .
Cs1 O7A 3.137(2) .
Cs1 O5A 3.165(2) .
Cs1 O6A 3.267(2) .
Cs1 O2A 3.268(2) .
Cs1 O1A 3.281(2) .
Cs1 O1A 3.292(2) 2_566
Cs1 O4A 3.325(2) .
Cs1 N1A 3.391(2) 2_566
Cs1 O8A 3.427(2) .
Cs1 N1A 3.601(2) .
O1A N1A 1.292(3) .
O1A Cs1 3.292(2) 2_566
O2A N1A 1.295(3) .
O2A Cs1 3.061(2) 2_566
N1A C1A 1.388(4) .
N1A Cs1 3.391(2) 2_566
C1A C2A 1.396(5) .
C1A C6A 1.396(5) .
C2A C3A 1.403(6) .
C3A C4A 1.389(10) .
C4A C5A 1.347(10) .
C5A C6A 1.380(6) .
O3A C22A 1.424(4) .
O3A C11A 1.423(4) .
O4A C12A 1.425(4) .
O4A C13A 1.422(4) .
O5A C15A 1.417(4) .
O5A C14A 1.427(3) .
O6A C17A 1.416(4) .
O6A C16A 1.424(4) .
O7A C19A 1.418(4) .
O7A C18A 1.418(3) .
O8A C20A 1.417(4) .
O8A C21A 1.423(4) .
C11A C12A 1.494(5) .
C13A C14A 1.486(4) .
C15A C16A 1.490(5) .
C17A C18A 1.497(5) .
C19A C20A 1.493(5) .
C21A C22A 1.485(5) .
Cs2 O1B 3.091(2) .
Cs2 O8B 3.131(2) .
Cs2 O4B 3.164(2) .
Cs2 O6B 3.172(2) .
Cs2 O5B 3.260(2) .
Cs2 O1B 3.264(2) 2
Cs2 O2B 3.325(2) .
Cs2 O2B 3.326(2) 2
Cs2 O7B 3.361(2) .
Cs2 O3B 3.398(2) .
Cs2 N1B 3.419(2) .
Cs2 N1B 3.643(2) 2
O1B N1B 1.296(3) .
O1B Cs2 3.264(2) 2
O2B N1B 1.295(3) .
O2B Cs2 3.326(2) 2
N1B C1B 1.392(3) .
N1B Cs2 3.643(2) 2
C1B C2B 1.400(4) .
C1B C6B 1.402(4) .
C2B C3B 1.401(5) .
C3B C4B 1.372(6) .
C4B C5B 1.387(6) .
C5B C6B 1.379(4) .
O3B C11B 1.410(4) .
O3B C22B 1.430(4) .
O4B C13B 1.414(4) .
O4B C12B 1.427(4) .
O5B C15B 1.416(5) .
O5B C14B 1.416(4) .
O6B C16B 1.421(4) .
O6B C17B 1.426(4) .
O7B C18B 1.427(4) .
O7B C19B 1.427(4) .
O8B C21B 1.415(4) .
O8B C20B 1.424(5) .
C11B C12B 1.488(6) .
C13B C14B 1.483(6) .
C15B C16B 1.492(5) .
C17B C18B 1.487(5) .
C19B C20B 1.492(5) .
C21B C22B 1.485(6) .
O1S C1S 1.461(11) .
O1S C4S 1.499(11) .
C1S C2S 1.456(14) .
C2S C3S 1.46(2) .
C3S C4S 1.432(15) .
O1SA C4SA 1.512(15) .
O1SA C1SA 1.584(15) .
C1SA C2SA 1.471(15) .
C2SA C3SA 1.416(14) .
C3SA C4SA 1.477(15) .
O2S C5S 1.524(14) .
O2S C8S 1.54(2) .
C5S C6S 1.49(2) .
C6S C7S 1.34(2) .
C7S C8S 1.36(2) .
O2SA C8SA 1.46(2) .
O2SA C5SA 1.60(2) .
C5SA C6SA 1.58(2) .
C6SA C7SA 1.52(2) .
C7SA C8SA 1.47(2) .
