# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_C7H4NO3S_Cs_C7H5NO3S_H2O
_database_code_depnum_ccdc_archive 'CCDC 1529421'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C56 H44 Cs4 N8 O28 S8)'
_chemical_formula_sum            'C14 H11 Cs N2 O7 S2'
_chemical_formula_weight         516.28
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.297(2)
_cell_length_b                   6.6748(11)
_cell_length_c                   19.359(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1718.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1816
_reflns_number_total             1840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -2.333
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.365
_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/[σ²(Fo²)+27.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 H1A-O1
 1 with sigma of 0.02
 H1B-O1
 1 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N008(H1C), C00D(H00D), C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.27234(5) 0.2500 0.52723(3) 0.0186(2) Uani 1 2 d S T P . .
S1 S 0.62684(17) 0.2500 0.34512(12) 0.0130(5) Uani 1 2 d S T P . .
S2 S 0.76863(19) 0.2500 0.57774(14) 0.0199(5) Uani 1 2 d S T P . .
O1 O 0.6814(4) 0.4324(8) 0.3547(2) 0.0199(11) Uani 1 1 d . . . . .
O3 O 0.3514(5) 0.2500 0.3791(4) 0.0195(16) Uani 1 2 d S T P . .
O4 O 0.5044(5) 0.2500 0.5296(4) 0.0247(17) Uani 1 2 d S T P . .
O2 O 0.8276(4) 0.4315(8) 0.5717(3) 0.0266(12) Uani 1 1 d . . . . .
N1 N 0.5239(6) 0.2500 0.3908(4) 0.0166(18) Uani 1 2 d S T P . .
H1C H 0.5247 0.2500 0.4362 0.020 Uiso 1 2 calc RS T P . .
N2 N 0.6764(6) 0.2500 0.5244(5) 0.0213(19) Uani 1 2 d S T P . .
C1 C 0.4371(7) 0.2500 0.3540(5) 0.0110(18) Uani 1 2 d S T P . .
C2 C 0.4584(7) 0.2500 0.2778(5) 0.0142(19) Uani 1 2 d S T P . .
C9 C 0.5955(7) 0.2500 0.6359(5) 0.0127(19) Uani 1 2 d S T P . .
C13 C 0.5511(8) 0.2500 0.7552(5) 0.018(2) Uani 1 2 d S T P . .
H00D H 0.5012 0.2500 0.7903 0.022 Uiso 1 2 calc RS T P . .
C3 C 0.5608(7) 0.2500 0.2652(5) 0.0117(19) Uani 1 2 d S T P . .
C8 C 0.5884(7) 0.2500 0.5585(5) 0.0138(19) Uani 1 2 d S T P . .
C14 C 0.5217(8) 0.2500 0.6859(5) 0.018(2) Uani 1 2 d S T P . .
H00G H 0.4525 0.2500 0.6736 0.022 Uiso 1 2 calc RS T P . .
C10 C 0.6981(8) 0.2500 0.6546(5) 0.019(2) Uani 1 2 d S T P . .
C7 C 0.3921(8) 0.2500 0.2251(5) 0.022(2) Uani 1 2 d S T P . .
H00I H 0.3216 0.2500 0.2330 0.026 Uiso 1 2 calc RS T P . .
C4 C 0.6008(7) 0.2500 0.1994(5) 0.020(2) Uani 1 2 d S T P . .
H00K H 0.6714 0.2500 0.1921 0.024 Uiso 1 2 calc RS T P . .
C6 C 0.4325(9) 0.2500 0.1579(6) 0.031(3) Uani 1 2 d S T P . .
H00L H 0.3873 0.2500 0.1199 0.038 Uiso 1 2 calc RS T P . .
C11 C 0.7265(10) 0.2500 0.7233(6) 0.031(3) Uani 1 2 d S T P . .
H00M H 0.7955 0.2500 0.7361 0.037 Uiso 1 2 calc RS T P . .
C12 C 0.6509(10) 0.2500 0.7733(6) 0.031(3) Uani 1 2 d S T P . .
H00N H 0.6689 0.2500 0.8208 0.038 Uiso 1 2 calc RS T P . .
O5 O 0.0402(10) 0.350(3) 0.5340(8) 0.080(7) Uani 0.5 1 d D . . . .
H1A H -0.004(5) 0.2500 0.510(4) 0.00(2) Uiso 1 2 d DS T P . .
H1B H 0.065(11) 0.2500 0.569(4) 0.04(5) Uiso 1 2 d DS T P . .
C5 C 0.5343(8) 0.2500 0.1444(5) 0.021(2) Uani 1 2 d S T P . .
H1 H 0.5583 0.2500 0.0981 0.026 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 3.9452(15) 5_666 ?
Cs1 S2 3.9452(15) 5_656 ?
Cs1 O1 3.178(5) 3_646 ?
Cs1 O1 3.178(5) 5_666 ?
Cs1 O3 3.055(7) . ?
Cs1 O4 3.086(7) . ?
Cs1 O2 3.155(6) 3_646 ?
Cs1 O2 3.155(6) 5_666 ?
Cs1 N2 3.550(3) 5_666 ?
Cs1 N2 3.550(3) 5_656 ?
Cs1 O5 3.160(13) . ?
Cs1 O5 3.161(13) 7_565 ?
Cs1 H1B 2.87(15) . ?
S1 O1 1.429(5) 7_565 ?
S1 O1 1.429(5) . ?
S1 N1 1.629(8) . ?
S1 C3 1.779(9) . ?
S2 Cs1 3.9452(15) 5_656 ?
S2 Cs1 3.9452(15) 5_666 ?
S2 O2 1.448(6) . ?
S2 O2 1.448(5) 7_565 ?
S2 N2 1.603(8) . ?
S2 C10 1.760(11) . ?
O1 Cs1 3.178(5) 5_666 ?
O3 C1 1.238(11) . ?
O4 C8 1.249(12) . ?
O2 Cs1 3.155(6) 5_666 ?
N1 H1C 0.8800 . ?
N1 C1 1.356(12) . ?
N2 Cs1 3.550(3) 5_666 ?
N2 Cs1 3.550(3) 5_656 ?
N2 C8 1.344(13) . ?
C1 C2 1.503(14) . ?
C2 C3 1.383(13) . ?
C2 C7 1.348(14) . ?
C9 C8 1.500(13) . ?
C9 C14 1.380(14) . ?
C9 C10 1.411(14) . ?
C13 H00D 0.9500 . ?
C13 C14 1.396(14) . ?
C13 C12 1.373(16) . ?
C3 C4 1.381(13) . ?
C14 H00G 0.9500 . ?
C10 C11 1.382(15) . ?
C7 H00I 0.9500 . ?
C7 C6 1.408(16) . ?
C4 H00K 0.9500 . ?
C4 C5 1.384(14) . ?
C6 H00L 0.9500 . ?
C6 C5 1.378(15) . ?
C11 H00M 0.9500 . ?
C11 C12 1.396(18) . ?
C12 H00N 0.9500 . ?
O5 O5 1.33(5) 7_565 ?
O5 H1A 1.00(2) . ?
O5 H1B 1.00(2) . ?
C5 H1 0.9500 . ?

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
S2 Cs1 S2 115.54(7) 5_656 5_666 ?
S2 Cs1 H1B 90.6(5) 5_666 . ?
S2 Cs1 H1B 90.6(5) 5_656 . ?
O1 Cs1 S2 164.07(10) 3_646 5_666 ?
O1 Cs1 S2 80.39(10) 3_646 5_656 ?
O1 Cs1 S2 164.07(10) 5_666 5_656 ?
O1 Cs1 S2 80.39(10) 5_666 5_666 ?
O1 Cs1 O1 83.68(19) 5_666 3_646 ?
O1 Cs1 N2 142.42(16) 5_666 5_656 ?
O1 Cs1 N2 62.50(17) 5_666 5_666 ?
O1 Cs1 N2 142.42(16) 3_646 5_666 ?
O1 Cs1 N2 62.50(17) 3_646 5_656 ?
O1 Cs1 H1B 89.1(7) 5_666 . ?
O1 Cs1 H1B 89.1(7) 3_646 . ?
O3 Cs1 S2 64.15(6) . 5_666 ?
O3 Cs1 S2 64.15(6) . 5_656 ?
O3 Cs1 O1 127.51(11) . 3_646 ?
O3 Cs1 O1 127.51(12) . 5_666 ?
O3 Cs1 O4 70.72(19) . . ?
O3 Cs1 O2 64.85(13) . 3_646 ?
O3 Cs1 O2 64.85(13) . 5_666 ?
O3 Cs1 N2 70.70(14) . 5_666 ?
O3 Cs1 N2 70.70(14) . 5_656 ?
O3 Cs1 O5 112.0(3) . 7_565 ?
O3 Cs1 O5 112.0(3) . . ?
O3 Cs1 H1B 126.4(9) . . ?
O4 Cs1 S2 98.38(8) . 5_656 ?
O4 Cs1 S2 98.38(8) . 5_666 ?
O4 Cs1 O1 78.22(13) . 5_666 ?
O4 Cs1 O1 78.22(13) . 3_646 ?
O4 Cs1 O2 115.48(13) . 3_646 ?
O4 Cs1 O2 115.48(13) . 5_666 ?
O4 Cs1 N2 79.17(14) . 5_656 ?
O4 Cs1 N2 79.17(14) . 5_666 ?
O4 Cs1 O5 167.4(4) . 7_565 ?
O4 Cs1 O5 167.4(4) . . ?
O4 Cs1 H1B 162.9(9) . . ?
O2 Cs1 S2 101.48(11) 3_646 5_666 ?
O2 Cs1 S2 19.80(10) 5_666 5_666 ?
O2 Cs1 S2 19.80(10) 3_646 5_656 ?
O2 Cs1 S2 101.48(11) 5_666 5_656 ?
O2 Cs1 O1 165.41(13) 5_666 3_646 ?
O2 Cs1 O1 93.94(14) 3_646 3_646 ?
O2 Cs1 O1 93.94(14) 5_666 5_666 ?
O2 Cs1 O1 165.41(13) 3_646 5_666 ?
O2 Cs1 O2 84.7(2) 3_646 5_666 ?
O2 Cs1 N2 122.92(17) 5_666 5_656 ?
O2 Cs1 N2 122.92(17) 3_646 5_666 ?
O2 Cs1 N2 43.66(16) 5_666 5_666 ?
O2 Cs1 N2 43.66(16) 3_646 5_656 ?
O2 Cs1 O5 75.8(3) 5_666 7_565 ?
O2 Cs1 O5 58.1(4) 5_666 . ?
O2 Cs1 O5 58.1(4) 3_646 7_565 ?
O2 Cs1 O5 75.8(3) 3_646 . ?
O2 Cs1 H1B 76.4(7) 5_666 . ?
O2 Cs1 H1B 76.4(7) 3_646 . ?
N2 Cs1 S2 23.97(14) 5_666 5_666 ?
N2 Cs1 S2 132.59(14) 5_656 5_666 ?
N2 Cs1 S2 132.59(14) 5_666 5_656 ?
N2 Cs1 S2 23.97(13) 5_656 5_656 ?
N2 Cs1 N2 140.1(3) 5_656 5_666 ?
N2 Cs1 H1B 105.3(2) 5_666 . ?
N2 Cs1 H1B 105.3(2) 5_656 . ?
O5 Cs1 S2 93.7(4) 7_565 5_666 ?
O5 Cs1 S2 93.7(4) . 5_656 ?
O5 Cs1 S2 73.1(4) 7_565 5_656 ?
O5 Cs1 S2 73.1(4) . 5_666 ?
O5 Cs1 O1 91.1(3) 7_565 3_646 ?
O5 Cs1 O1 91.1(3) . 5_666 ?
O5 Cs1 O1 107.4(4) . 3_646 ?
O5 Cs1 O1 107.4(4) 7_565 5_666 ?
O5 Cs1 N2 90.1(5) . 5_666 ?
O5 Cs1 N2 113.4(4) 7_565 5_666 ?
O5 Cs1 N2 113.4(4) . 5_656 ?
O5 Cs1 N2 90.1(5) 7_565 5_656 ?
O5 Cs1 O5 24.3(8) . 7_565 ?
O5 Cs1 H1B 18.3(6) . . ?
O5 Cs1 H1B 18.3(6) 7_565 . ?
O1 S1 O1 116.8(4) . 7_565 ?
O1 S1 N1 110.9(2) 7_565 . ?
O1 S1 N1 110.9(2) . . ?
O1 S1 C3 111.3(2) . . ?
O1 S1 C3 111.3(2) 7_565 . ?
N1 S1 C3 93.3(4) . . ?
Cs1 S2 Cs1 115.55(7) 5_656 5_666 ?
O2 S2 Cs1 137.8(3) . 5_656 ?
O2 S2 Cs1 137.8(3) 7_565 5_666 ?
O2 S2 Cs1 47.6(2) 7_565 5_656 ?
O2 S2 Cs1 47.6(2) . 5_666 ?
O2 S2 O2 113.6(5) . 7_565 ?
O2 S2 N2 111.3(3) 7_565 . ?
O2 S2 N2 111.3(3) . . ?
O2 S2 C10 110.9(3) . . ?
O2 S2 C10 110.9(3) 7_565 . ?
N2 S2 Cs1 64.07(12) . 5_656 ?
N2 S2 Cs1 64.07(12) . 5_666 ?
N2 S2 C10 97.9(5) . . ?
C10 S2 Cs1 111.23(15) . 5_656 ?
C10 S2 Cs1 111.23(15) . 5_666 ?
S1 O1 Cs1 139.4(3) . 5_666 ?
C1 O3 Cs1 133.2(6) . . ?
C8 O4 Cs1 154.2(6) . . ?
S2 O2 Cs1 112.6(3) . 5_666 ?
S1 N1 H1C 122.2 . . ?
C1 N1 S1 115.5(7) . . ?
C1 N1 H1C 122.2 . . ?
Cs1 N2 Cs1 140.1(3) 5_656 5_666 ?
S2 N2 Cs1 91.97(18) . 5_656 ?
S2 N2 Cs1 91.97(18) . 5_666 ?
C8 N2 Cs1 107.80(16) . 5_666 ?
C8 N2 Cs1 107.80(16) . 5_656 ?
C8 N2 S2 110.4(7) . . ?
O3 C1 N1 125.3(9) . . ?
O3 C1 C2 123.9(9) . . ?
N1 C1 C2 110.7(8) . . ?
C3 C2 C1 111.0(8) . . ?
C7 C2 C1 128.3(9) . . ?
C7 C2 C3 120.7(9) . . ?
C14 C9 C8 131.0(9) . . ?
C14 C9 C10 120.4(9) . . ?
C10 C9 C8 108.5(8) . . ?
C14 C13 H00D 119.4 . . ?
C12 C13 H00D 119.4 . . ?
C12 C13 C14 121.1(10) . . ?
C2 C3 S1 109.4(7) . . ?
C4 C3 S1 127.8(7) . . ?
C4 C3 C2 122.8(9) . . ?
O4 C8 N2 123.9(9) . . ?
O4 C8 C9 120.3(9) . . ?
N2 C8 C9 115.8(8) . . ?
C9 C14 C13 118.4(9) . . ?
C9 C14 H00G 120.8 . . ?
C13 C14 H00G 120.8 . . ?
C9 C10 S2 107.3(7) . . ?
C11 C10 S2 131.9(9) . . ?
C11 C10 C9 120.8(10) . . ?
C2 C7 H00I 121.6 . . ?
C2 C7 C6 116.7(10) . . ?
C6 C7 H00I 121.6 . . ?
C3 C4 H00K 121.2 . . ?
C3 C4 C5 117.7(9) . . ?
C5 C4 H00K 121.2 . . ?
C7 C6 H00L 118.3 . . ?
C5 C6 C7 123.4(10) . . ?
C5 C6 H00L 118.3 . . ?
C10 C11 H00M 121.0 . . ?
C10 C11 C12 118.1(11) . . ?
C12 C11 H00M 121.0 . . ?
C13 C12 C11 121.2(10) . . ?
C13 C12 H00N 119.4 . . ?
C11 C12 H00N 119.4 . . ?
Cs1 O5 H1A 115(4) . . ?
Cs1 O5 H1B 64(9) . . ?
O5 O5 Cs1 77.9(4) 7_565 . ?
O5 O5 H1A 48(2) 7_565 . ?
O5 O5 H1B 48(2) 7_565 . ?
H1A O5 H1B 93(5) . . ?
C4 C5 H1 120.6 . . ?
C6 C5 C4 118.7(10) . . ?
C6 C5 H1 120.6 . . ?

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 S2 O2 Cs1 82.0(4) 5_656 . . 5_666 ?
Cs1 S2 N2 Cs1 140.3(3) 5_666 . . 5_656 ?
Cs1 S2 N2 Cs1 -140.3(3) 5_656 . . 5_666 ?
Cs1 S2 N2 C8 109.84(15) 5_656 . . . ?
Cs1 S2 N2 C8 -109.84(15) 5_666 . . . ?
Cs1 S2 C10 C9 -65.17(13) 5_656 . . . ?
Cs1 S2 C10 C9 65.17(13) 5_666 . . . ?
Cs1 S2 C10 C11 114.83(13) 5_656 . . . ?
Cs1 S2 C10 C11 -114.83(13) 5_666 . . . ?
Cs1 O3 C1 N1 0.000(2) . . . . ?
Cs1 O3 C1 C2 180.000(1) . . . . ?
Cs1 O4 C8 N2 180.000(3) . . . . ?
Cs1 O4 C8 C9 0.000(4) . . . . ?
Cs1 N2 C8 O4 -80.9(3) 5_656 . . . ?
Cs1 N2 C8 O4 80.9(3) 5_666 . . . ?
Cs1 N2 C8 C9 -99.1(3) 5_666 . . . ?
Cs1 N2 C8 C9 99.1(3) 5_656 . . . ?
S1 N1 C1 O3 180.000(1) . . . . ?
S1 N1 C1 C2 0.000(1) . . . . ?
S1 C3 C4 C5 180.000(1) . . . . ?
S2 N2 C8 O4 180.000(2) . . . . ?
S2 N2 C8 C9 0.000(2) . . . . ?
S2 C10 C11 C12 180.000(3) . . . . ?
O1 S1 O1 Cs1 -93.4(5) 7_565 . . 5_666 ?
O1 S1 N1 C1 -114.3(3) 7_565 . . . ?
O1 S1 N1 C1 114.3(3) . . . . ?
O1 S1 C3 C2 113.9(3) 7_565 . . . ?
O1 S1 C3 C2 -113.9(3) . . . . ?
O1 S1 C3 C4 66.1(3) . . . . ?
O1 S1 C3 C4 -66.1(3) 7_565 . . . ?
O3 C1 C2 C3 180.000(1) . . . . ?
O3 C1 C2 C7 0.000(2) . . . . ?
O2 S2 O2 Cs1 134.1(3) 7_565 . . 5_666 ?
O2 S2 N2 Cs1 134.0(3) . . . 5_656 ?
O2 S2 N2 Cs1 6.3(4) 7_565 . . 5_656 ?
O2 S2 N2 Cs1 -6.3(4) . . . 5_666 ?
O2 S2 N2 Cs1 -134.0(3) 7_565 . . 5_666 ?
O2 S2 N2 C8 116.1(3) 7_565 . . . ?
O2 S2 N2 C8 -116.1(3) . . . . ?
O2 S2 C10 C9 -116.4(3) 7_565 . . . ?
O2 S2 C10 C9 116.4(3) . . . . ?
O2 S2 C10 C11 63.6(3) 7_565 . . . ?
O2 S2 C10 C11 -63.6(3) . . . . ?
N1 S1 O1 Cs1 34.9(5) . . . 5_666 ?
N1 S1 C3 C2 0.000(1) . . . . ?
N1 S1 C3 C4 180.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
N1 C1 C2 C7 180.000(1) . . . . ?
N2 S2 O2 Cs1 7.7(5) . . . 5_666 ?
N2 S2 C10 C9 0.000(2) . . . . ?
N2 S2 C10 C11 180.000(3) . . . . ?
C1 C2 C3 S1 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C7 C6 C5 0.000(1) . . . . ?
C9 C10 C11 C12 0.000(4) . . . . ?
C3 S1 O1 Cs1 137.3(4) . . . 5_666 ?
C3 S1 N1 C1 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C8 C9 C14 C13 180.000(3) . . . . ?
C8 C9 C10 S2 0.000(2) . . . . ?
C8 C9 C10 C11 180.000(3) . . . . ?
C14 C9 C8 O4 0.000(3) . . . . ?
C14 C9 C8 N2 180.000(2) . . . . ?
C14 C9 C10 S2 180.000(2) . . . . ?
C14 C9 C10 C11 0.000(4) . . . . ?
C14 C13 C12 C11 0.000(4) . . . . ?
C10 S2 O2 Cs1 -100.1(4) . . . 5_666 ?
C10 S2 N2 Cs1 -109.84(15) . . . 5_656 ?
C10 S2 N2 Cs1 109.84(15) . . . 5_666 ?
C10 S2 N2 C8 0.000(2) . . . . ?
C10 C9 C8 O4 180.000(2) . . . . ?
C10 C9 C8 N2 0.000(2) . . . . ?
C10 C9 C14 C13 0.000(3) . . . . ?
C10 C11 C12 C13 0.000(4) . . . . ?
C7 C2 C3 S1 180.000(1) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C7 C6 C5 C4 0.000(1) . . . . ?
C12 C13 C14 C9 0.000(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C7H4NO3S_Rb_C7H5NO3S_H2O
_database_code_depnum_ccdc_archive 'CCDC 1529423'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 N2 O7 Rb S2'
_chemical_formula_weight         468.84
_chemical_melting_point          ?
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'
Rb Rb -0.9393 2.9676 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.113(16)
_cell_length_b                   6.541(8)
_cell_length_c                   19.17(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1644(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.557
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    3.309
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1496
_reflns_number_total             1761
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.343
_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/[σ²(Fo²)+16.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.72569(7) 0.7500 0.52529(4) 0.0145(2) Uani 1 2 d S T P . .
S1 S 0.37364(16) 0.7500 0.34999(10) 0.0083(4) Uani 1 2 d S T P . .
S2 S 0.23458(17) 0.7500 0.57367(11) 0.0123(4) Uani 1 2 d S T P . .
O1 O 0.3183(3) 0.5638(6) 0.3604(2) 0.0129(9) Uani 1 1 d . . . . .
O3 O 0.6548(5) 0.7500 0.3800(3) 0.0143(13) Uani 1 2 d S T P . .
O2 O 0.1751(3) 0.5652(7) 0.5652(2) 0.0177(10) Uani 1 1 d . . . . .
O4 O 0.5066(5) 0.7500 0.5339(3) 0.0178(14) Uani 1 2 d S T P . .
N1 N 0.4816(5) 0.7500 0.3943(3) 0.0074(14) Uani 1 2 d S T P . .
h1c H 0.4828 0.7500 0.4402 0.009 Uiso 1 2 calc R U P . .
N2 N 0.3326(5) 0.7500 0.5230(4) 0.0159(16) Uani 1 2 d S T P . .
C2 C 0.5422(6) 0.7500 0.2803(4) 0.0106(17) Uani 1 2 d S T P . .
C1 C 0.5680(6) 0.7500 0.3558(5) 0.0109(18) Uani 1 2 d S T P . .
C8 C 0.4187(6) 0.7500 0.5603(4) 0.0107(17) Uani 1 2 d S T P . .
C9 C 0.4039(6) 0.7500 0.6380(4) 0.0100(17) Uani 1 2 d S T P . .
C10 C 0.3011(7) 0.7500 0.6542(4) 0.0114(18) Uani 1 2 d S T P . .
C3 C 0.4377(7) 0.7500 0.2687(4) 0.0124(18) Uani 1 2 d S T P . .
C14 C 0.4775(7) 0.7500 0.6906(4) 0.0109(18) Uani 1 2 d S T P . .
H00G H 0.5483 0.7500 0.6801 0.013 Uiso 1 2 calc R U P . .
C13 C 0.4427(7) 0.7500 0.7592(5) 0.015(2) Uani 1 2 d S T P . .
H00H H 0.4908 0.7500 0.7962 0.018 Uiso 1 2 calc R U P . .
C7 C 0.6089(7) 0.7500 0.2252(5) 0.0160(19) Uani 1 2 d S T P . .
H00I H 0.6805 0.7500 0.2325 0.019 Uiso 1 2 calc R U P . .
C5 C 0.4646(7) 0.7500 0.1467(5) 0.0166(19) Uani 1 2 d S T P . .
H00J H 0.4397 0.7500 0.1002 0.020 Uiso 1 2 calc R U P . .
C11 C 0.2672(8) 0.7500 0.7223(5) 0.022(2) Uani 1 2 d S T P . .
H00K H 0.1964 0.7500 0.7329 0.026 Uiso 1 2 calc R U P . .
C4 C 0.3956(7) 0.7500 0.2020(4) 0.0154(19) Uani 1 2 d S T P . .
H00L H 0.3240 0.7500 0.1946 0.018 Uiso 1 2 calc R U P . .
C12 C 0.3399(8) 0.7500 0.7747(5) 0.026(2) Uani 1 2 d S T P . .
H00M H 0.3186 0.7500 0.8221 0.031 Uiso 1 2 calc R U P . .
C6 C 0.5682(7) 0.7500 0.1582(5) 0.025(2) Uani 1 2 d S T P . .
H00N H 0.6132 0.7500 0.1194 0.030 Uiso 1 2 calc R U P . .
O5 O 0.9484(7) 0.8479(15) 0.5371(5) 0.028(2) Uani 0.5 1 d D . P . .
H00O H 1.015(8) 0.92(3) 0.537(9) 0.25(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rb1 S2 3.816(4) 5_676 ?
Rb1 S2 3.816(4) 5_666 ?
Rb1 O1 3.057(5) 5_666 ?
Rb1 O1 3.057(5) 3_656 ?
Rb1 O3 2.937(7) . ?
Rb1 O2 2.991(5) 5_666 ?
Rb1 O2 2.991(5) 3_656 ?
Rb1 O4 2.878(7) . ?
Rb1 N2 3.484(4) 5_676 ?
Rb1 N2 3.484(4) 5_666 ?
Rb1 O5 2.998(10) 7_575 ?
Rb1 O5 2.998(10) . ?
S1 O1 1.432(4) 7_575 ?
S1 O1 1.432(4) . ?
S1 N1 1.650(7) . ?
S1 C3 1.770(9) . ?
S2 Rb1 3.816(4) 5_666 ?
S2 Rb1 3.816(4) 5_676 ?
S2 O2 1.447(5) 7_575 ?
S2 O2 1.447(5) . ?
S2 N2 1.612(7) . ?
S2 C10 1.773(9) . ?
O1 Rb1 3.057(5) 5_666 ?
O3 C1 1.228(10) . ?
O2 Rb1 2.991(5) 5_666 ?
O4 C8 1.259(10) . ?
N1 h1c 0.8800 . ?
N1 C1 1.352(11) . ?
N2 Rb1 3.484(4) 5_676 ?
N2 Rb1 3.484(4) 5_666 ?
N2 C8 1.336(11) . ?
C2 C1 1.487(12) . ?
C2 C3 1.389(12) . ?
C2 C7 1.371(12) . ?
C8 C9 1.504(11) . ?
C9 C10 1.383(12) . ?
C9 C14 1.396(12) . ?
C10 C11 1.379(12) . ?
C3 C4 1.392(12) . ?
C14 H00G 0.9500 . ?
C14 C13 1.391(12) . ?
C13 H00H 0.9500 . ?
C13 C12 1.381(13) . ?
C7 H00I 0.9500 . ?
C7 C6 1.389(13) . ?
C5 H00J 0.9500 . ?
C5 C4 1.393(12) . ?
C5 C6 1.376(13) . ?
C11 H00K 0.9500 . ?
C11 C12 1.384(14) . ?
C4 H00L 0.9500 . ?
C12 H00M 0.9500 . ?
C6 H00N 0.9500 . ?
O5 O5 1.28(2) 7_575 ?
O5 H00O 1.00(2) . ?

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
S2 Rb1 S2 117.95(10) 5_666 5_676 ?
O1 Rb1 S2 163.20(8) 5_666 5_676 ?
O1 Rb1 S2 163.20(8) 3_656 5_666 ?
O1 Rb1 S2 78.85(12) 5_666 5_666 ?
O1 Rb1 S2 78.85(12) 3_656 5_676 ?
O1 Rb1 O1 84.35(18) 3_656 5_666 ?
O1 Rb1 N2 61.22(16) 5_666 5_666 ?
O1 Rb1 N2 61.22(16) 3_656 5_676 ?
O1 Rb1 N2 141.18(14) 5_666 5_676 ?
O1 Rb1 N2 141.18(15) 3_656 5_666 ?
O3 Rb1 S2 64.65(6) . 5_676 ?
O3 Rb1 S2 64.65(6) . 5_666 ?
O3 Rb1 O1 128.32(11) . 3_656 ?
O3 Rb1 O1 128.32(11) . 5_666 ?
O3 Rb1 O2 65.66(12) . 5_666 ?
O3 Rb1 O2 65.66(12) . 3_656 ?
O3 Rb1 N2 71.26(12) . 5_676 ?
O3 Rb1 N2 71.26(12) . 5_666 ?
O3 Rb1 O5 112.3(2) . 7_575 ?
O3 Rb1 O5 112.3(2) . . ?
O2 Rb1 S2 20.27(9) 5_666 5_666 ?
O2 Rb1 S2 20.27(9) 3_656 5_676 ?
O2 Rb1 S2 104.07(12) 5_666 5_676 ?
O2 Rb1 S2 104.07(12) 3_656 5_666 ?
O2 Rb1 O1 163.77(12) 3_656 5_666 ?
O2 Rb1 O1 91.99(14) 3_656 3_656 ?
O2 Rb1 O1 91.99(14) 5_666 5_666 ?
O2 Rb1 O1 163.77(12) 5_666 3_656 ?
O2 Rb1 O2 87.13(19) 5_666 3_656 ?
O2 Rb1 N2 45.14(15) 3_656 5_676 ?
O2 Rb1 N2 126.06(16) 3_656 5_666 ?
O2 Rb1 N2 45.14(15) 5_666 5_666 ?
O2 Rb1 N2 126.06(16) 5_666 5_676 ?
O2 Rb1 O5 58.2(2) 5_666 7_575 ?
O2 Rb1 O5 58.2(2) 3_656 . ?
O2 Rb1 O5 76.6(2) 5_666 . ?
O2 Rb1 O5 76.6(2) 3_656 7_575 ?
O4 Rb1 S2 99.48(7) . 5_666 ?
O4 Rb1 S2 99.48(7) . 5_676 ?
O4 Rb1 O1 76.74(11) . 5_666 ?
O4 Rb1 O1 76.74(11) . 3_656 ?
O4 Rb1 O3 74.82(17) . . ?
O4 Rb1 O2 117.85(11) . 3_656 ?
O4 Rb1 O2 117.85(11) . 5_666 ?
O4 Rb1 N2 78.23(12) . 5_676 ?
O4 Rb1 N2 78.23(12) . 5_666 ?
O4 Rb1 O5 165.5(2) . 7_575 ?
O4 Rb1 O5 165.5(2) . . ?
N2 Rb1 S2 24.98(12) 5_676 5_676 ?
N2 Rb1 S2 134.63(14) 5_666 5_676 ?
N2 Rb1 S2 24.98(12) 5_666 5_666 ?
N2 Rb1 S2 134.63(14) 5_676 5_666 ?
N2 Rb1 N2 139.7(2) 5_666 5_676 ?
O5 Rb1 S2 73.8(2) . 5_676 ?
O5 Rb1 S2 73.8(2) 7_575 5_666 ?
O5 Rb1 S2 95.03(19) 7_575 5_676 ?
O5 Rb1 S2 95.03(19) . 5_666 ?
O5 Rb1 O1 89.2(2) . 3_656 ?
O5 Rb1 O1 105.8(2) . 5_666 ?
O5 Rb1 O1 89.2(2) 7_575 5_666 ?
O5 Rb1 O1 105.8(2) 7_575 3_656 ?
O5 Rb1 N2 91.9(2) 7_575 5_666 ?
O5 Rb1 N2 115.8(2) . 5_666 ?
O5 Rb1 N2 115.8(2) 7_575 5_676 ?
O5 Rb1 N2 91.9(2) . 5_676 ?
O5 Rb1 O5 24.7(4) 7_575 . ?
O1 S1 O1 116.6(4) . 7_575 ?
O1 S1 N1 111.3(2) . . ?
O1 S1 N1 111.3(2) 7_575 . ?
O1 S1 C3 111.3(2) . . ?
O1 S1 C3 111.3(2) 7_575 . ?
N1 S1 C3 92.6(4) . . ?
Rb1 S2 Rb1 117.95(10) 5_666 5_676 ?
O2 S2 Rb1 137.2(2) 7_575 5_666 ?
O2 S2 Rb1 137.2(2) . 5_676 ?
O2 S2 Rb1 45.74(19) . 5_666 ?
O2 S2 Rb1 45.74(19) 7_575 5_676 ?
O2 S2 O2 113.2(4) 7_575 . ?
O2 S2 N2 111.2(2) 7_575 . ?
O2 S2 N2 111.2(2) . . ?
O2 S2 C10 111.3(2) . . ?
O2 S2 C10 111.3(2) 7_575 . ?
N2 S2 Rb1 65.88(11) . 5_666 ?
N2 S2 Rb1 65.88(10) . 5_676 ?
N2 S2 C10 97.6(4) . . ?
C10 S2 Rb1 111.44(13) . 5_666 ?
C10 S2 Rb1 111.44(13) . 5_676 ?
S1 O1 Rb1 140.1(2) . 5_666 ?
C1 O3 Rb1 130.6(6) . . ?
S2 O2 Rb1 114.0(2) . 5_666 ?
C8 O4 Rb1 159.6(5) . . ?
S1 N1 h1c 122.0 . . ?
C1 N1 S1 116.1(6) . . ?
C1 N1 h1c 122.0 . . ?
Rb1 N2 Rb1 139.7(2) 5_666 5_676 ?
S2 N2 Rb1 89.14(15) . 5_666 ?
S2 N2 Rb1 89.14(15) . 5_676 ?
C8 N2 Rb1 109.12(13) . 5_676 ?
C8 N2 Rb1 109.12(13) . 5_666 ?
C8 N2 S2 110.5(6) . . ?
C3 C2 C1 112.4(8) . . ?
C7 C2 C1 127.3(8) . . ?
C7 C2 C3 120.4(8) . . ?
O3 C1 N1 124.9(8) . . ?
O3 C1 C2 125.3(8) . . ?
N1 C1 C2 109.8(7) . . ?
O4 C8 N2 124.0(8) . . ?
O4 C8 C9 121.1(8) . . ?
N2 C8 C9 114.9(7) . . ?
C10 C9 C8 110.4(7) . . ?
C10 C9 C14 120.8(8) . . ?
C14 C9 C8 128.8(8) . . ?
C9 C10 S2 106.5(6) . . ?
C11 C10 S2 131.7(7) . . ?
C11 C10 C9 121.8(8) . . ?
C2 C3 S1 109.1(6) . . ?
C2 C3 C4 122.5(8) . . ?
C4 C3 S1 128.4(7) . . ?
C9 C14 H00G 121.5 . . ?
C13 C14 C9 117.1(8) . . ?
C13 C14 H00G 121.5 . . ?
C14 C13 H00H 119.2 . . ?
C12 C13 C14 121.6(9) . . ?
C12 C13 H00H 119.2 . . ?
C2 C7 H00I 121.1 . . ?
C2 C7 C6 117.9(8) . . ?
C6 C7 H00I 121.1 . . ?
C4 C5 H00J 119.4 . . ?
C6 C5 H00J 119.4 . . ?
C6 C5 C4 121.3(8) . . ?
C10 C11 H00K 121.1 . . ?
C10 C11 C12 117.7(9) . . ?
C12 C11 H00K 121.1 . . ?
C3 C4 C5 116.2(8) . . ?
C3 C4 H00L 121.9 . . ?
C5 C4 H00L 121.9 . . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H00M 119.5 . . ?
C11 C12 H00M 119.5 . . ?
C7 C6 H00N 119.1 . . ?
C5 C6 C7 121.8(9) . . ?
C5 C6 H00N 119.1 . . ?
Rb1 O5 H00O 162(10) . . ?
O5 O5 Rb1 77.7(2) 7_575 . ?
O5 O5 H00O 120(10) 7_575 . ?

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
Rb1 S2 O2 Rb1 84.9(3) 5_676 . . 5_666 ?
Rb1 S2 N2 Rb1 -139.7(2) 5_676 . . 5_666 ?
Rb1 S2 N2 Rb1 139.7(2) 5_666 . . 5_676 ?
Rb1 S2 N2 C8 -110.13(11) 5_666 . . . ?
Rb1 S2 N2 C8 110.13(11) 5_676 . . . ?
Rb1 S2 C10 C9 67.02(12) 5_666 . . . ?
Rb1 S2 C10 C9 -67.02(12) 5_676 . . . ?
Rb1 S2 C10 C11 -112.98(12) 5_666 . . . ?
Rb1 S2 C10 C11 112.98(12) 5_676 . . . ?
Rb1 O3 C1 N1 0.000(2) . . . . ?
Rb1 O3 C1 C2 180.000(1) . . . . ?
Rb1 O4 C8 N2 180.000(3) . . . . ?
Rb1 O4 C8 C9 0.000(4) . . . . ?
Rb1 N2 C8 O4 -83.5(3) 5_676 . . . ?
Rb1 N2 C8 O4 83.5(3) 5_666 . . . ?
Rb1 N2 C8 C9 96.5(3) 5_676 . . . ?
Rb1 N2 C8 C9 -96.5(3) 5_666 . . . ?
S1 N1 C1 O3 180.000(1) . . . . ?
S1 N1 C1 C2 0.000(1) . . . . ?
S1 C3 C4 C5 180.000(1) . . . . ?
S2 N2 C8 O4 180.000(1) . . . . ?
S2 N2 C8 C9 0.000(2) . . . . ?
S2 C10 C11 C12 180.000(3) . . . . ?
O1 S1 O1 Rb1 -93.3(4) 7_575 . . 5_666 ?
O1 S1 N1 C1 114.1(2) . . . . ?
O1 S1 N1 C1 -114.1(2) 7_575 . . . ?
O1 S1 C3 C2 114.1(2) 7_575 . . . ?
O1 S1 C3 C2 -114.1(2) . . . . ?
O1 S1 C3 C4 -65.9(2) 7_575 . . . ?
O1 S1 C3 C4 65.9(2) . . . . ?
O2 S2 O2 Rb1 134.1(2) 7_575 . . 5_666 ?
O2 S2 N2 Rb1 -133.5(2) 7_575 . . 5_666 ?
O2 S2 N2 Rb1 133.5(2) . . . 5_676 ?
O2 S2 N2 Rb1 6.3(3) 7_575 . . 5_676 ?
O2 S2 N2 Rb1 -6.3(3) . . . 5_666 ?
O2 S2 N2 C8 -116.4(2) . . . . ?
O2 S2 N2 C8 116.4(2) 7_575 . . . ?
O2 S2 C10 C9 116.3(2) . . . . ?
O2 S2 C10 C9 -116.3(2) 7_575 . . . ?
O2 S2 C10 C11 63.7(2) 7_575 . . . ?
O2 S2 C10 C11 -63.7(2) . . . . ?
O4 C8 C9 C10 180.000(2) . . . . ?
O4 C8 C9 C14 0.000(3) . . . . ?
N1 S1 O1 Rb1 35.8(5) . . . 5_666 ?
N1 S1 C3 C2 0.000(1) . . . . ?
N1 S1 C3 C4 180.000(1) . . . . ?
N2 S2 O2 Rb1 8.0(4) . . . 5_666 ?
N2 S2 C10 C9 0.000(1) . . . . ?
N2 S2 C10 C11 180.000(3) . . . . ?
N2 C8 C9 C10 0.000(2) . . . . ?
N2 C8 C9 C14 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C7 C6 C5 0.000(1) . . . . ?
C1 C2 C3 S1 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C8 C9 C10 S2 0.000(2) . . . . ?
C8 C9 C10 C11 180.000(3) . . . . ?
C8 C9 C14 C13 180.000(2) . . . . ?
C9 C10 C11 C12 0.000(4) . . . . ?
C9 C14 C13 C12 0.000(3) . . . . ?
C10 S2 O2 Rb1 -99.7(3) . . . 5_666 ?
C10 S2 N2 Rb1 -110.13(11) . . . 5_676 ?
C10 S2 N2 Rb1 110.13(11) . . . 5_666 ?
C10 S2 N2 C8 0.000(1) . . . . ?
C10 C9 C14 C13 0.000(3) . . . . ?
C10 C11 C12 C13 0.000(4) . . . . ?
C3 S1 O1 Rb1 137.6(4) . . . 5_666 ?
C3 S1 N1 C1 0.000(1) . . . . ?
C3 C2 C1 O3 180.000(1) . . . . ?
C3 C2 C1 N1 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C14 C9 C10 S2 180.000(2) . . . . ?
C14 C9 C10 C11 0.000(3) . . . . ?
C14 C13 C12 C11 0.000(4) . . . . ?
C7 C2 C1 O3 0.000(1) . . . . ?
C7 C2 C1 N1 180.000(1) . . . . ?
C7 C2 C3 S1 180.000(1) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C6 C5 C4 C3 0.000(1) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C7H4NO3S-Rb-0-5H2O
_database_code_depnum_ccdc_archive 'CCDC 1529424'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H9 N2 O6.5 Rb2 S2'
_chemical_formula_sum            'C14 H9 N2 O6.50 Rb2 S2'
_chemical_formula_weight         544.29
_chemical_melting_point          ?
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'
Rb Rb -0.9393 2.9676 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.137(2)
_cell_length_b                   9.5401(9)
_cell_length_c                   14.6473(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.042(2)
_cell_angle_gamma                90
_cell_volume                     3503.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.284
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.864
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             3444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+41.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Rb01 Rb 0.55922(2) 1.06651(4) 0.35753(2) 0.01365(11) Uani 1 1 d . . . . .
Rb1 Rb 0.53124(2) 0.35877(4) 0.59975(3) 0.01743(11) Uani 1 1 d . . . . .
S2 S 0.57905(4) 0.99758(9) 0.60246(6) 0.00997(19) Uani 1 1 d . . . . .
S1 S 0.63303(4) 0.68972(10) 0.32040(7) 0.0147(2) Uani 1 1 d . . . . .
O4 O 0.54592(11) 1.0606(3) 0.66860(18) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.55768(11) 0.6324(3) 0.5394(2) 0.0183(6) Uani 1 1 d . . . . .
O3 O 0.59987(12) 1.0991(3) 0.54111(18) 0.0174(6) Uani 1 1 d . . . . .
O2 O 0.62335(14) 0.8253(3) 0.3597(2) 0.0259(7) Uani 1 1 d . . . . .
O1 O 0.65318(13) 0.6937(3) 0.2306(2) 0.0230(7) Uani 1 1 d . . . . .
O7 O 0.5000 1.2738(5) 0.2500 0.0274(11) Uani 1 2 d S T P . .
O5 O 0.55810(12) 0.3870(3) 0.3937(2) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.54892(13) 0.8714(3) 0.5487(2) 0.0120(6) Uani 1 1 d . . . . .
N1 N 0.58135(14) 0.5887(4) 0.3210(2) 0.0194(7) Uani 1 1 d . . . . .
C8 C 0.57322(15) 0.7470(4) 0.5702(2) 0.0119(8) Uani 1 1 d . . . . .
C2 C 0.64624(16) 0.4791(4) 0.4242(3) 0.0131(8) Uani 1 1 d . . . . .
C10 C 0.63050(15) 0.8997(4) 0.6598(3) 0.0115(7) Uani 1 1 d . . . . .
C9 C 0.62135(15) 0.7611(4) 0.6365(3) 0.0117(8) Uani 1 1 d . . . . .
C3 C 0.67535(16) 0.5923(4) 0.3976(3) 0.0140(8) Uani 1 1 d . . . . .
C11 C 0.67275(15) 0.9428(4) 0.7187(3) 0.0167(8) Uani 1 1 d . . . . .
H00J H 0.6788 1.0388 0.7330 0.020 Uiso 1 1 calc R . . . .
C1 C 0.59130(16) 0.4805(4) 0.3782(3) 0.0164(8) Uani 1 1 d . . . . .
C14 C 0.65417(16) 0.6565(4) 0.6742(3) 0.0187(9) Uani 1 1 d . . . . .
H00L H 0.6480 0.5607 0.6594 0.022 Uiso 1 1 calc R . . . .
C4 C 0.72727(17) 0.6162(5) 0.4310(3) 0.0222(9) Uani 1 1 d . . . . .
H00M H 0.7467 0.6957 0.4128 0.027 Uiso 1 1 calc R . . . .
C7 C 0.66889(19) 0.3813(4) 0.4856(3) 0.0212(9) Uani 1 1 d . . . . .
H00N H 0.6493 0.3023 0.5040 0.025 Uiso 1 1 calc R . . . .
C13 C 0.69656(17) 0.6972(5) 0.7346(3) 0.0241(10) Uani 1 1 d . . . . .
H00O H 0.7196 0.6276 0.7619 0.029 Uiso 1 1 calc R . . . .
C12 C 0.70591(16) 0.8370(5) 0.7558(3) 0.0223(9) Uani 1 1 d . . . . .
H00P H 0.7356 0.8614 0.7965 0.027 Uiso 1 1 calc R . . . .
C5 C 0.74988(19) 0.5181(6) 0.4925(3) 0.0302(11) Uani 1 1 d . . . . .
H00Q H 0.7857 0.5301 0.5166 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7210(2) 0.4033(5) 0.5191(3) 0.0294(11) Uani 1 1 d . . . . .
H00R H 0.7374 0.3381 0.5613 0.035 Uiso 1 1 calc R . . . .
H00A H 0.509(3) 1.325(7) 0.291(4) 0.06(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rb01 S2 3.6171(10) 5_676 ?
Rb01 S2 3.8526(10) 6_575 ?
Rb01 O4 3.018(3) 6_575 ?
Rb01 O4 2.909(3) 5_676 ?
Rb01 O3 2.826(3) . ?
Rb01 O2 2.809(3) . ?
Rb01 O7 2.877(3) . ?
Rb01 O5 3.103(3) 1_565 ?
Rb01 N2 3.387(3) . ?
Rb01 N2 3.187(3) 5_676 ?
Rb01 C10 3.526(4) 6_575 ?
Rb01 C11 3.621(4) 6_575 ?
Rb01 H00A 2.91(6) . ?
Rb1 O4 3.032(3) 1_545 ?
Rb1 O6 2.850(3) . ?
Rb1 O6 2.918(3) 5_666 ?
Rb1 O3 3.172(3) 1_545 ?
Rb1 O1 3.535(3) 6_566 ?
Rb1 O5 3.312(3) 5_666 ?
Rb1 O5 3.151(3) . ?
Rb1 N2 3.604(3) 5_666 ?
Rb1 N1 3.430(3) 6_566 ?
Rb1 N1 3.173(4) 5_666 ?
Rb1 C8 3.632(4) 5_666 ?
Rb1 C1 3.476(4) 5_666 ?
S2 Rb01 3.6172(10) 5_676 ?
S2 Rb01 3.8526(10) 6_576 ?
S2 Rb1 3.6486(10) 1_565 ?
S2 O4 1.452(3) . ?
S2 O3 1.444(3) . ?
S2 N2 1.600(3) . ?
S2 C10 1.760(4) . ?
S1 Rb1 4.0051(11) 6_565 ?
S1 O2 1.443(3) . ?
S1 O1 1.442(3) . ?
S1 N1 1.618(4) . ?
S1 C3 1.762(4) . ?
O4 Rb01 2.909(3) 5_676 ?
O4 Rb01 3.018(3) 6_576 ?
O4 Rb1 3.032(3) 1_565 ?
O6 Rb1 2.918(3) 5_666 ?
O6 C8 1.235(5) . ?
O3 Rb1 3.172(3) 1_565 ?
O1 Rb1 3.534(3) 6_565 ?
O7 Rb01 2.877(3) 2_655 ?
O7 H00A 0.79(6) . ?
O5 Rb01 3.103(3) 1_545 ?
O5 Rb1 3.312(3) 5_666 ?
O5 C1 1.253(5) . ?
N2 Rb01 3.187(3) 5_676 ?
N2 Rb1 3.604(3) 5_666 ?
N2 C8 1.362(5) . ?
N1 Rb1 3.173(4) 5_666 ?
N1 Rb1 3.430(3) 6_565 ?
N1 C1 1.342(5) . ?
C8 Rb1 3.632(4) 5_666 ?
C8 C9 1.503(5) . ?
C2 C3 1.375(5) . ?
C2 C1 1.493(6) . ?
C2 C7 1.391(6) . ?
C10 Rb01 3.526(4) 6_576 ?
C10 C9 1.381(5) . ?
C10 C11 1.382(6) . ?
C9 C14 1.384(5) . ?
C3 C4 1.380(6) . ?
C11 Rb01 3.621(4) 6_576 ?
C11 H00J 0.9500 . ?
C11 C12 1.394(6) . ?
C1 Rb1 3.476(4) 5_666 ?
C14 H00L 0.9500 . ?
C14 C13 1.392(6) . ?
C4 H00M 0.9500 . ?
C4 C5 1.392(7) . ?
C7 H00N 0.9500 . ?
C7 C6 1.382(7) . ?
C13 H00O 0.9500 . ?
C13 C12 1.386(7) . ?
C12 H00P 0.9500 . ?
C5 H00Q 0.9500 . ?
C5 C6 1.385(7) . ?
C6 H00R 0.9500 . ?

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
S2 Rb01 S2 108.766(19) 5_676 6_575 ?
S2 Rb01 C11 153.04(7) 5_676 6_575 ?
S2 Rb01 H00A 78.6(14) 5_676 . ?
S2 Rb01 H00A 83.7(12) 6_575 . ?
O4 Rb01 S2 22.53(5) 5_676 5_676 ?
O4 Rb01 S2 20.06(5) 6_575 6_575 ?
O4 Rb01 S2 92.01(5) 6_575 5_676 ?
O4 Rb01 S2 89.12(5) 5_676 6_575 ?
O4 Rb01 O4 70.78(9) 5_676 6_575 ?
O4 Rb01 O5 123.40(8) 6_575 1_565 ?
O4 Rb01 O5 114.47(8) 5_676 1_565 ?
O4 Rb01 N2 48.66(8) 5_676 5_676 ?
O4 Rb01 N2 121.80(7) 6_575 . ?
O4 Rb01 N2 115.30(8) 6_575 5_676 ?
O4 Rb01 N2 75.99(7) 5_676 . ?
O4 Rb01 C10 116.08(8) 5_676 6_575 ?
O4 Rb01 C10 46.65(8) 6_575 6_575 ?
O4 Rb01 C11 131.36(8) 5_676 6_575 ?
O4 Rb01 C11 61.04(8) 6_575 6_575 ?
O4 Rb01 H00A 90.9(12) 6_575 . ?
O4 Rb01 H00A 86.8(13) 5_676 . ?
O3 Rb01 S2 98.72(6) . 5_676 ?
O3 Rb01 S2 151.34(6) . 6_575 ?
O3 Rb01 O4 157.81(8) . 6_575 ?
O3 Rb01 O4 115.81(8) . 5_676 ?
O3 Rb01 O7 125.73(8) . . ?
O3 Rb01 O5 74.72(8) . 1_565 ?
O3 Rb01 N2 80.30(8) . 5_676 ?
O3 Rb01 N2 46.95(8) . . ?
O3 Rb01 C10 126.94(9) . 6_575 ?
O3 Rb01 C11 106.91(9) . 6_575 ?
O3 Rb01 H00A 110.2(12) . . ?
O2 Rb01 S2 76.56(6) . 6_575 ?
O2 Rb01 S2 114.64(7) . 5_676 ?
O2 Rb01 O4 100.09(9) . 5_676 ?
O2 Rb01 O4 72.99(8) . 6_575 ?
O2 Rb01 O3 84.87(9) . . ?
O2 Rb01 O7 147.54(8) . . ?
O2 Rb01 O5 144.83(9) . 1_565 ?
O2 Rb01 N2 130.82(9) . 5_676 ?
O2 Rb01 N2 67.52(8) . . ?
O2 Rb01 C10 76.10(9) . 6_575 ?
O2 Rb01 C11 60.78(9) . 6_575 ?
O2 Rb01 H00A 158.9(13) . . ?
O7 Rb01 S2 74.86(4) . 5_676 ?
O7 Rb01 S2 71.06(4) . 6_575 ?
O7 Rb01 O4 75.80(7) . 6_575 ?
O7 Rb01 O4 77.54(8) . 5_676 ?
O7 Rb01 O5 53.54(9) . 1_565 ?
O7 Rb01 N2 139.78(6) . . ?
O7 Rb01 N2 71.59(6) . 5_676 ?
O7 Rb01 C10 76.15(6) . 6_575 ?
O7 Rb01 C11 96.15(6) . 6_575 ?
O7 Rb01 H00A 15.8(12) . . ?
O5 Rb01 S2 96.81(6) 1_565 5_676 ?
O5 Rb01 S2 108.97(6) 1_565 6_575 ?
O5 Rb01 N2 74.05(8) 1_565 5_676 ?
O5 Rb01 N2 113.47(8) 1_565 . ?
O5 Rb01 C10 93.51(8) 1_565 6_575 ?
O5 Rb01 C11 97.87(9) 1_565 6_575 ?
O5 Rb01 H00A 38.0(12) 1_565 . ?
N2 Rb01 S2 26.23(6) 5_676 5_676 ?
N2 Rb01 S2 69.08(6) . 5_676 ?
N2 Rb01 S2 137.48(6) . 6_575 ?
N2 Rb01 S2 128.33(6) 5_676 6_575 ?
N2 Rb01 N2 68.19(9) 5_676 . ?
N2 Rb01 C10 146.66(9) 5_676 6_575 ?
N2 Rb01 C10 143.33(8) . 6_575 ?
N2 Rb01 C11 167.67(9) 5_676 6_575 ?
N2 Rb01 C11 124.07(8) . 6_575 ?
N2 Rb01 H00A 68.1(14) 5_676 . ?
N2 Rb01 H00A 133.6(13) . . ?
C10 Rb01 S2 27.14(6) 6_575 6_575 ?
C10 Rb01 S2 134.28(6) 6_575 5_676 ?
C10 Rb01 C11 22.26(9) 6_575 6_575 ?
C10 Rb01 H00A 83.0(13) 6_575 . ?
C11 Rb01 S2 44.79(6) 6_575 6_575 ?
C11 Rb01 H00A 99.8(14) 6_575 . ?
O4 Rb1 O3 45.69(7) 1_545 1_545 ?
O4 Rb1 O1 66.81(7) 1_545 6_566 ?
O4 Rb1 O5 138.11(7) 1_545 5_666 ?
O4 Rb1 O5 111.69(8) 1_545 . ?
O4 Rb1 N2 71.26(7) 1_545 5_666 ?
O4 Rb1 N1 96.73(8) 1_545 5_666 ?
O4 Rb1 N1 78.15(8) 1_545 6_566 ?
O4 Rb1 C8 91.87(8) 1_545 5_666 ?
O4 Rb1 C1 118.09(9) 1_545 5_666 ?
O6 Rb1 O4 159.57(8) . 1_545 ?
O6 Rb1 O4 109.19(8) 5_666 1_545 ?
O6 Rb1 O6 86.61(8) . 5_666 ?
O6 Rb1 O3 119.23(8) . 1_545 ?
O6 Rb1 O3 103.75(8) 5_666 1_545 ?
O6 Rb1 O1 94.91(8) . 6_566 ?
O6 Rb1 O1 167.22(7) 5_666 6_566 ?
O6 Rb1 O5 60.77(7) 5_666 5_666 ?
O6 Rb1 O5 60.76(8) . 5_666 ?
O6 Rb1 O5 63.52(8) . . ?
O6 Rb1 O5 62.21(8) 5_666 . ?
O6 Rb1 N2 39.48(7) 5_666 5_666 ?
O6 Rb1 N2 120.25(8) . 5_666 ?
O6 Rb1 N1 101.67(9) . 5_666 ?
O6 Rb1 N1 150.22(8) 5_666 6_566 ?
O6 Rb1 N1 94.66(8) . 6_566 ?
O6 Rb1 N1 65.91(8) 5_666 5_666 ?
O6 Rb1 C8 17.81(8) 5_666 5_666 ?
O6 Rb1 C8 102.41(8) . 5_666 ?
O6 Rb1 C1 81.50(9) . 5_666 ?
O6 Rb1 C1 53.98(9) 5_666 5_666 ?
O3 Rb1 O1 64.46(7) 1_545 6_566 ?
O3 Rb1 O5 164.34(7) 1_545 5_666 ?
O3 Rb1 N2 69.66(7) 1_545 5_666 ?
O3 Rb1 N1 137.60(8) 1_545 5_666 ?
O3 Rb1 N1 101.50(8) 1_545 6_566 ?
O3 Rb1 C8 88.75(8) 1_545 5_666 ?
O3 Rb1 C1 150.70(8) 1_545 5_666 ?
O1 Rb1 N2 131.87(7) 6_566 5_666 ?
O1 Rb1 C8 152.87(8) 6_566 5_666 ?
O5 Rb1 O3 69.51(8) . 1_545 ?
O5 Rb1 O1 130.68(7) 5_666 6_566 ?
O5 Rb1 O1 107.19(7) . 6_566 ?
O5 Rb1 O5 99.03(7) . 5_666 ?
O5 Rb1 N2 96.46(7) 5_666 5_666 ?
O5 Rb1 N2 67.83(7) . 5_666 ?
O5 Rb1 N1 143.47(8) . 6_566 ?
O5 Rb1 N1 126.42(9) . 5_666 ?
O5 Rb1 N1 94.02(8) 5_666 6_566 ?
O5 Rb1 C8 63.92(8) . 5_666 ?
O5 Rb1 C8 76.37(8) 5_666 5_666 ?
O5 Rb1 C1 107.60(9) . 5_666 ?
O5 Rb1 C1 21.10(8) 5_666 5_666 ?
N2 Rb1 C8 21.70(8) 5_666 5_666 ?
N1 Rb1 O1 42.40(7) 6_566 6_566 ?
N1 Rb1 O1 125.85(8) 5_666 6_566 ?
N1 Rb1 O5 41.38(8) 5_666 5_666 ?
N1 Rb1 N2 144.22(8) 6_566 5_666 ?
N1 Rb1 N2 80.89(8) 5_666 5_666 ?
N1 Rb1 N1 84.78(9) 5_666 6_566 ?
N1 Rb1 C8 70.99(9) 5_666 5_666 ?
N1 Rb1 C8 152.61(8) 6_566 5_666 ?
N1 Rb1 C1 96.70(9) 6_566 5_666 ?
N1 Rb1 C1 22.70(9) 5_666 5_666 ?
C1 Rb1 O1 138.80(8) 5_666 6_566 ?
C1 Rb1 N2 82.14(8) 5_666 5_666 ?
C1 Rb1 C8 65.39(9) 5_666 5_666 ?
Rb01 S2 Rb01 67.951(18) 5_676 6_576 ?
Rb01 S2 Rb1 80.91(2) 5_676 1_565 ?
Rb1 S2 Rb01 95.48(2) 1_565 6_576 ?
O4 S2 Rb01 50.13(11) . 5_676 ?
O4 S2 Rb01 45.50(11) . 6_576 ?
O4 S2 Rb1 53.99(11) . 1_565 ?
O4 S2 N2 111.50(17) . . ?
O4 S2 C10 109.77(16) . . ?
O3 S2 Rb01 141.93(12) . 6_576 ?
O3 S2 Rb01 127.50(12) . 5_676 ?
O3 S2 Rb1 59.57(12) . 1_565 ?
O3 S2 O4 112.81(17) . . ?
O3 S2 N2 112.19(17) . . ?
O3 S2 C10 111.49(18) . . ?
N2 S2 Rb01 61.69(12) . 5_676 ?
N2 S2 Rb01 105.62(12) . 6_576 ?
N2 S2 Rb1 124.13(12) . 1_565 ?
N2 S2 C10 98.17(17) . . ?
C10 S2 Rb01 66.05(12) . 6_576 ?
C10 S2 Rb01 121.01(13) . 5_676 ?
C10 S2 Rb1 137.46(13) . 1_565 ?
O2 S1 Rb1 108.02(14) . 6_565 ?
O2 S1 N1 111.9(2) . . ?
O2 S1 C3 109.13(18) . . ?
O1 S1 Rb1 60.84(13) . 6_565 ?
O1 S1 O2 114.84(18) . . ?
O1 S1 N1 110.76(19) . . ?
O1 S1 C3 111.35(18) . . ?
N1 S1 Rb1 57.88(12) . 6_565 ?
N1 S1 C3 97.51(19) . . ?
C3 S1 Rb1 141.21(13) . 6_565 ?
Rb01 O4 Rb01 89.65(7) 5_676 6_576 ?
Rb01 O4 Rb1 133.24(9) 6_576 1_565 ?
Rb01 O4 Rb1 105.03(8) 5_676 1_565 ?
S2 O4 Rb01 114.44(14) . 6_576 ?
S2 O4 Rb01 107.34(14) . 5_676 ?
S2 O4 Rb1 103.22(13) . 1_565 ?
Rb1 O6 Rb1 93.39(8) . 5_666 ?
C8 O6 Rb1 115.9(2) . 5_666 ?
C8 O6 Rb1 140.5(3) . . ?
Rb01 O3 Rb1 100.16(8) . 1_565 ?
S2 O3 Rb01 113.33(15) . . ?
S2 O3 Rb1 97.31(14) . 1_565 ?
S1 O2 Rb01 147.4(2) . . ?
S1 O1 Rb1 98.28(15) . 6_565 ?
Rb01 O7 Rb01 93.16(13) 2_655 . ?
Rb01 O7 H00A 84(5) . . ?
Rb01 O7 H00A 162(5) 2_655 . ?
Rb01 O5 Rb1 137.81(10) 1_545 5_666 ?
Rb01 O5 Rb1 94.84(8) 1_545 . ?
Rb1 O5 Rb1 80.97(7) . 5_666 ?
C1 O5 Rb01 131.0(3) . 1_545 ?
C1 O5 Rb1 115.1(2) . . ?
C1 O5 Rb1 86.9(2) . 5_666 ?
Rb01 N2 Rb01 111.81(9) 5_676 . ?
Rb01 N2 Rb1 85.16(7) 5_676 5_666 ?
Rb01 N2 Rb1 84.74(7) . 5_666 ?
S2 N2 Rb01 92.08(13) . 5_676 ?
S2 N2 Rb01 86.14(13) . . ?
S2 N2 Rb1 168.71(17) . 5_666 ?
C8 N2 Rb01 116.4(2) . 5_676 ?
C8 N2 Rb01 127.7(2) . . ?
C8 N2 Rb1 80.3(2) . 5_666 ?
C8 N2 S2 110.6(3) . . ?
Rb1 N1 Rb1 92.58(9) 5_666 6_565 ?
S1 N1 Rb1 98.57(15) . 6_565 ?
S1 N1 Rb1 130.18(18) . 5_666 ?
C1 N1 Rb1 91.4(2) . 5_666 ?
C1 N1 Rb1 137.9(3) . 6_565 ?
C1 N1 S1 110.3(3) . . ?
O6 C8 Rb1 46.3(2) . 5_666 ?
O6 C8 N2 124.1(3) . . ?
O6 C8 C9 122.3(3) . . ?
N2 C8 Rb1 78.0(2) . 5_666 ?
N2 C8 C9 113.5(3) . . ?
C9 C8 Rb1 167.9(2) . 5_666 ?
C3 C2 C1 111.1(3) . . ?
C3 C2 C7 120.5(4) . . ?
C7 C2 C1 128.4(4) . . ?
S2 C10 Rb01 86.82(13) . 6_576 ?
C9 C10 Rb01 101.8(2) . 6_576 ?
C9 C10 S2 106.6(3) . . ?
C9 C10 C11 123.1(4) . . ?
C11 C10 Rb01 82.7(2) . 6_576 ?
C11 C10 S2 130.3(3) . . ?
C10 C9 C8 111.0(3) . . ?
C10 C9 C14 120.5(4) . . ?
C14 C9 C8 128.5(4) . . ?
C2 C3 S1 106.6(3) . . ?
C2 C3 C4 122.6(4) . . ?
C4 C3 S1 130.8(3) . . ?
Rb01 C11 H00J 91.2 6_576 . ?
C10 C11 Rb01 75.0(2) . 6_576 ?
C10 C11 H00J 122.0 . . ?
C10 C11 C12 116.1(4) . . ?
C12 C11 Rb01 103.7(3) . 6_576 ?
C12 C11 H00J 122.0 . . ?
O5 C1 Rb1 72.0(2) . 5_666 ?
O5 C1 N1 124.3(4) . . ?
O5 C1 C2 121.3(4) . . ?
N1 C1 Rb1 65.9(2) . 5_666 ?
N1 C1 C2 114.5(3) . . ?
C2 C1 Rb1 139.4(2) . 5_666 ?
C9 C14 H00L 121.3 . . ?
C9 C14 C13 117.4(4) . . ?
C13 C14 H00L 121.3 . . ?
C3 C4 H00M 121.6 . . ?
C3 C4 C5 116.8(4) . . ?
C5 C4 H00M 121.6 . . ?
C2 C7 H00N 121.2 . . ?
C6 C7 C2 117.5(4) . . ?
C6 C7 H00N 121.2 . . ?
C14 C13 H00O 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H00O 119.3 . . ?
C11 C12 H00P 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H00P 119.3 . . ?
C4 C5 H00Q 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H00Q 119.5 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H00R 119.2 . . ?
C5 C6 H00R 119.2 . . ?

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
Rb01 S2 O4 Rb01 -97.76(15) 6_576 . . 5_676 ?
Rb01 S2 O4 Rb01 97.76(15) 5_676 . . 6_576 ?
Rb01 S2 O4 Rb1 -110.64(14) 5_676 . . 1_565 ?
Rb01 S2 O4 Rb1 151.61(18) 6_576 . . 1_565 ?
Rb01 S2 O3 Rb01 -57.40(18) 5_676 . . . ?
Rb01 S2 O3 Rb01 -159.65(8) 6_576 . . . ?
Rb01 S2 O3 Rb1 47.03(15) 5_676 . . 1_565 ?
Rb01 S2 O3 Rb1 -55.2(2) 6_576 . . 1_565 ?
Rb01 S2 N2 Rb01 53.61(9) 6_576 . . 5_676 ?
Rb01 S2 N2 Rb01 165.33(3) 6_576 . . . ?
Rb01 S2 N2 Rb01 111.73(9) 5_676 . . . ?
Rb01 S2 N2 Rb1 75.6(8) 5_676 . . 5_666 ?
Rb01 S2 N2 Rb1 129.2(8) 6_576 . . 5_666 ?
Rb01 S2 N2 C8 -65.6(3) 6_576 . . . ?
Rb01 S2 N2 C8 -119.2(3) 5_676 . . . ?
Rb01 S2 C10 Rb01 -41.73(13) 5_676 . . 6_576 ?
Rb01 S2 C10 C9 59.7(3) 5_676 . . . ?
Rb01 S2 C10 C9 101.4(3) 6_576 . . . ?
Rb01 S2 C10 C11 -119.4(3) 5_676 . . . ?
Rb01 S2 C10 C11 -77.7(4) 6_576 . . . ?
Rb01 O5 C1 Rb1 159.4(3) 1_545 . . 5_666 ?
Rb01 O5 C1 N1 117.2(4) 1_545 . . . ?
Rb01 O5 C1 C2 -63.1(5) 1_545 . . . ?
Rb01 N2 C8 Rb1 -75.5(2) . . . 5_666 ?
Rb01 N2 C8 Rb1 79.62(15) 5_676 . . 5_666 ?
Rb01 N2 C8 O6 75.6(4) 5_676 . . . ?
Rb01 N2 C8 O6 -79.6(4) . . . . ?
Rb01 N2 C8 C9 -104.1(3) 5_676 . . . ?
Rb01 N2 C8 C9 100.8(3) . . . . ?
Rb01 C10 C9 C8 92.1(3) 6_576 . . . ?
Rb01 C10 C9 C14 -87.1(4) 6_576 . . . ?
Rb01 C10 C11 C12 98.1(3) 6_576 . . . ?
Rb01 C11 C12 C13 79.6(4) 6_576 . . . ?
Rb1 S2 O4 Rb01 -151.61(18) 1_565 . . 6_576 ?
Rb1 S2 O4 Rb01 110.64(14) 1_565 . . 5_676 ?
Rb1 S2 O3 Rb01 -104.42(15) 1_565 . . . ?
Rb1 S2 N2 Rb01 57.32(11) 1_565 . . . ?
Rb1 S2 N2 Rb01 -54.41(13) 1_565 . . 5_676 ?
Rb1 S2 N2 Rb1 21.2(9) 1_565 . . 5_666 ?
Rb1 S2 N2 C8 -173.7(2) 1_565 . . . ?
Rb1 S2 C10 Rb01 70.75(16) 1_565 . . 6_576 ?
Rb1 S2 C10 C9 172.15(18) 1_565 . . . ?
Rb1 S2 C10 C11 -6.9(5) 1_565 . . . ?
Rb1 S1 O2 Rb01 6.9(4) 6_565 . . . ?
Rb1 S1 N1 Rb1 -100.8(2) 6_565 . . 5_666 ?
Rb1 S1 N1 C1 148.9(3) 6_565 . . . ?
Rb1 S1 C3 C2 -47.2(4) 6_565 . . . ?
Rb1 S1 C3 C4 134.1(3) 6_565 . . . ?
Rb1 O6 C8 Rb1 -133.8(4) . . . 5_666 ?
Rb1 O6 C8 N2 5.4(5) 5_666 . . . ?
Rb1 O6 C8 N2 -128.4(4) . . . . ?
Rb1 O6 C8 C9 -174.9(3) 5_666 . . . ?
Rb1 O6 C8 C9 51.3(6) . . . . ?
Rb1 O5 C1 Rb1 -78.51(17) . . . 5_666 ?
Rb1 O5 C1 N1 -42.2(4) 5_666 . . . ?
Rb1 O5 C1 N1 -120.7(4) . . . . ?
Rb1 O5 C1 C2 59.0(4) . . . . ?
Rb1 O5 C1 C2 137.5(3) 5_666 . . . ?
Rb1 N2 C8 O6 -4.0(3) 5_666 . . . ?
Rb1 N2 C8 C9 176.3(3) 5_666 . . . ?
Rb1 N1 C1 Rb1 -95.4(3) 6_565 . . 5_666 ?
Rb1 N1 C1 O5 -51.0(6) 6_565 . . . ?
Rb1 N1 C1 O5 44.4(4) 5_666 . . . ?
Rb1 N1 C1 C2 -135.3(3) 5_666 . . . ?
Rb1 N1 C1 C2 129.3(3) 6_565 . . . ?
Rb1 C8 C9 C10 161.6(10) 5_666 . . . ?
Rb1 C8 C9 C14 -19.3(14) 5_666 . . . ?
S2 N2 C8 Rb1 -177.1(2) . . . 5_666 ?
S2 N2 C8 O6 178.9(3) . . . . ?
S2 N2 C8 C9 -0.8(4) . . . . ?
S2 C10 C9 C8 1.9(4) . . . . ?
S2 C10 C9 C14 -177.3(3) . . . . ?
S2 C10 C11 Rb01 79.5(3) . . . 6_576 ?
S2 C10 C11 C12 177.7(3) . . . . ?
S1 N1 C1 Rb1 134.2(3) . . . 5_666 ?
S1 N1 C1 O5 178.7(3) . . . . ?
S1 N1 C1 C2 -1.1(4) . . . . ?
S1 C3 C4 C5 179.7(3) . . . . ?
O4 S2 O3 Rb01 -113.77(16) . . . . ?
O4 S2 O3 Rb1 -9.35(17) . . . 1_565 ?
O4 S2 N2 Rb01 117.56(13) . . . . ?
O4 S2 N2 Rb01 5.83(16) . . . 5_676 ?
O4 S2 N2 Rb1 81.4(9) . . . 5_666 ?
O4 S2 N2 C8 -113.4(3) . . . . ?
O4 S2 C10 Rb01 12.91(16) . . . 6_576 ?
O4 S2 C10 C9 114.3(3) . . . . ?
O4 S2 C10 C11 -64.8(4) . . . . ?
O6 C8 C9 C10 179.5(3) . . . . ?
O6 C8 C9 C14 -1.4(6) . . . . ?
O3 S2 O4 Rb01 -141.64(15) . . . 6_576 ?
O3 S2 O4 Rb01 120.61(15) . . . 5_676 ?
O3 S2 O4 Rb1 9.97(18) . . . 1_565 ?
O3 S2 N2 Rb01 -10.08(16) . . . . ?
O3 S2 N2 Rb01 -121.80(15) . . . 5_676 ?
O3 S2 N2 Rb1 -46.2(9) . . . 5_666 ?
O3 S2 N2 C8 118.9(3) . . . . ?
O3 S2 C10 Rb01 138.67(13) . . . 6_576 ?
O3 S2 C10 C9 -119.9(3) . . . . ?
O3 S2 C10 C11 61.0(4) . . . . ?
O2 S1 O1 Rb1 -97.59(18) . . . 6_565 ?
O2 S1 N1 Rb1 98.11(17) . . . 6_565 ?
O2 S1 N1 Rb1 -2.7(3) . . . 5_666 ?
O2 S1 N1 C1 -113.0(3) . . . . ?
O2 S1 C3 C2 115.4(3) . . . . ?
O2 S1 C3 C4 -63.3(4) . . . . ?
O1 S1 O2 Rb01 72.4(4) . . . . ?
O1 S1 N1 Rb1 -132.2(2) . . . 5_666 ?
O1 S1 N1 Rb1 -31.44(19) . . . 6_565 ?
O1 S1 N1 C1 117.5(3) . . . . ?
O1 S1 C3 C2 -116.8(3) . . . . ?
O1 S1 C3 C4 64.5(4) . . . . ?
N2 S2 O4 Rb01 -6.69(18) . . . 5_676 ?
N2 S2 O4 Rb01 91.06(17) . . . 6_576 ?
N2 S2 O4 Rb1 -117.33(15) . . . 1_565 ?
N2 S2 O3 Rb01 13.2(2) . . . . ?
N2 S2 O3 Rb1 117.59(15) . . . 1_565 ?
N2 S2 C10 Rb01 -103.52(13) . . . 6_576 ?
N2 S2 C10 C9 -2.1(3) . . . . ?
N2 S2 C10 C11 178.8(4) . . . . ?
N2 C8 C9 C10 -0.8(4) . . . . ?
N2 C8 C9 C14 178.3(4) . . . . ?
N1 S1 O2 Rb01 -55.0(4) . . . . ?
N1 S1 O1 Rb1 30.39(18) . . . 6_565 ?
N1 S1 C3 C2 -1.0(3) . . . . ?
N1 S1 C3 C4 -179.7(4) . . . . ?
C8 C9 C14 C13 -179.9(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C2 C7 C6 C5 -0.2(7) . . . . ?
C10 S2 O4 Rb01 -16.6(2) . . . 6_576 ?
C10 S2 O4 Rb01 -114.39(16) . . . 5_676 ?
C10 S2 O4 Rb1 134.97(15) . . . 1_565 ?
C10 S2 O3 Rb01 122.17(17) . . . . ?
C10 S2 O3 Rb1 -133.40(15) . . . 1_565 ?
C10 S2 N2 Rb01 -127.36(13) . . . . ?
C10 S2 N2 Rb01 120.92(13) . . . 5_676 ?
C10 S2 N2 Rb1 -163.5(8) . . . 5_666 ?
C10 S2 N2 C8 1.7(3) . . . . ?
C10 C9 C14 C13 -0.9(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C9 C10 C11 Rb01 -99.4(4) . . . 6_576 ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C9 C14 C13 C12 -0.5(6) . . . . ?
C3 S1 O2 Rb01 -161.8(3) . . . . ?
C3 S1 O1 Rb1 137.75(15) . . . 6_565 ?
C3 S1 N1 Rb1 111.5(2) . . . 5_666 ?
C3 S1 N1 Rb1 -147.72(14) . . . 6_565 ?
C3 S1 N1 C1 1.2(3) . . . . ?
C3 C2 C1 Rb1 -80.5(5) . . . 5_666 ?
C3 C2 C1 O5 -179.4(4) . . . . ?
C3 C2 C1 N1 0.3(5) . . . . ?
C3 C2 C7 C6 0.6(6) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C11 C10 C9 C8 -179.0(3) . . . . ?
C11 C10 C9 C14 1.8(6) . . . . ?
C1 C2 C3 S1 0.5(4) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C7 C6 180.0(4) . . . . ?
C14 C13 C12 C11 1.1(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C7 C2 C3 S1 179.9(3) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
C7 C2 C1 Rb1 100.1(5) . . . 5_666 ?
C7 C2 C1 O5 1.2(6) . . . . ?
C7 C2 C1 N1 -179.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C7H4NO3SCs_0-5H2O
_database_code_depnum_ccdc_archive 'CCDC 1529425'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H9 Cs2 N2 O6.5 S2'
_chemical_formula_sum            'C14 H9 Cs2 N2 O6.50 S2'
_chemical_formula_weight         639.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.0793(14)
_cell_length_b                   9.7340(5)
_cell_length_c                   15.1308(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.576(2)
_cell_angle_gamma                90
_cell_volume                     3686.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.486
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.6069.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3246
_reflns_number_total             3621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+30.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cs01 Cs 0.43832(2) -0.07285(3) 0.63919(2) 0.01346(10) Uani 1 1 d . . . . .
Cs1 Cs 0.46586(2) 0.63521(3) 0.39593(2) 0.01575(10) Uani 1 1 d . . . . .
S1 S 0.41530(4) 0.00189(11) 0.39462(7) 0.0114(2) Uani 1 1 d . . . . .
S2 S 0.36123(5) 0.31231(11) 0.67919(7) 0.0145(2) Uani 1 1 d . . . . .
O2 O 0.44995(13) -0.0576(3) 0.3309(2) 0.0150(7) Uani 1 1 d . . . . .
O5 O 0.43796(13) 0.3556(3) 0.4645(2) 0.0187(7) Uani 1 1 d . . . . .
O1 O 0.39219(13) -0.0997(3) 0.4509(2) 0.0172(7) Uani 1 1 d . . . . .
O6 O 0.44031(13) 0.6031(3) 0.6082(2) 0.0192(7) Uani 1 1 d . . . . .
O4 O 0.34059(14) 0.3120(3) 0.7658(2) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.37025(15) 0.1783(3) 0.6426(2) 0.0240(8) Uani 1 1 d . . . . .
O7 O 0.5000 -0.2918(6) 0.7500 0.0350(15) Uani 1 2 d S T P . .
N1 N 0.44536(15) 0.1217(4) 0.4509(2) 0.0131(8) Uani 1 1 d . . . . .
N2 N 0.41404(16) 0.4086(4) 0.6789(3) 0.0161(8) Uani 1 1 d . . . . .
C3 C 0.36511(17) 0.1030(5) 0.3385(3) 0.0121(9) Uani 1 1 d . . . . .
C2 C 0.37525(17) 0.2370(5) 0.3648(3) 0.0140(9) Uani 1 1 d . . . . .
C10 C 0.32047(18) 0.4088(5) 0.6019(3) 0.0124(9) Uani 1 1 d . . . . .
C11 C 0.26872(19) 0.3862(5) 0.5684(3) 0.0189(10) Uani 1 1 d . . . . .
H00H H 0.2486 0.3092 0.5860 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2474(2) 0.4820(6) 0.5072(3) 0.0232(11) Uani 1 1 d . . . . .
H00I H 0.2119 0.4705 0.4824 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3291(2) 0.6142(5) 0.5165(3) 0.0184(10) Uani 1 1 d . . . . .
H00J H 0.3493 0.6914 0.4995 0.022 Uiso 1 1 calc R . . . .
C8 C 0.40586(18) 0.5147(5) 0.6225(3) 0.0143(9) Uani 1 1 d . . . . .
C5 C 0.29306(19) 0.1722(6) 0.2421(3) 0.0217(10) Uani 1 1 d . . . . .
H00L H 0.2642 0.1516 0.2006 0.026 Uiso 1 1 calc R . . . .
C9 C 0.35075(18) 0.5181(4) 0.5767(3) 0.0141(9) Uani 1 1 d . . . . .
C4 C 0.32465(19) 0.0655(5) 0.2776(3) 0.0174(10) Uani 1 1 d . . . . .
H00N H 0.3186 -0.0275 0.2607 0.021 Uiso 1 1 calc R . . . .
C7 C 0.34377(19) 0.3423(5) 0.3285(3) 0.0195(10) Uani 1 1 d . . . . .
H00O H 0.3499 0.4351 0.3456 0.023 Uiso 1 1 calc R . . . .
C1 C 0.42257(18) 0.2461(4) 0.4320(3) 0.0130(9) Uani 1 1 d . . . . .
C13 C 0.2774(2) 0.5938(5) 0.4822(3) 0.0238(11) Uani 1 1 d . . . . .
H00Q H 0.2620 0.6578 0.4406 0.029 Uiso 1 1 calc R . . . .
C6 C 0.30275(19) 0.3071(6) 0.2661(3) 0.0223(11) Uani 1 1 d . . . . .
H00R H 0.2810 0.3776 0.2394 0.027 Uiso 1 1 calc R . . . .
H00B H 0.508(4) -0.333(9) 0.788(6) 0.08(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs01 S1 4.0032(10) 6_556 ?
Cs01 S1 3.8016(11) 5_656 ?
Cs01 O2 3.084(3) 5_656 ?
Cs01 O2 3.163(3) 6_556 ?
Cs01 O1 3.019(3) . ?
Cs01 O6 3.190(3) 1_545 ?
Cs01 O3 2.984(3) . ?
Cs01 O7 3.070(4) . ?
Cs01 N1 3.331(4) 5_656 ?
Cs01 N1 3.434(4) . ?
Cs01 C3 3.639(4) 6_556 ?
Cs01 C4 3.642(5) 6_556 ?
Cs1 S1 3.7875(11) 1_565 ?
Cs1 O2 3.166(3) 1_565 ?
Cs1 O5 3.010(3) . ?
Cs1 O5 3.107(3) 5_666 ?
Cs1 O1 3.310(3) 1_565 ?
Cs1 O6 3.308(3) 5_666 ?
Cs1 O6 3.329(3) . ?
Cs1 O4 3.638(3) 6_565 ?
Cs1 N2 3.311(4) 5_666 ?
Cs1 N2 3.482(4) 6_565 ?
Cs1 C8 3.559(5) 5_666 ?
Cs1 C1 3.877(4) 5_666 ?
S1 Cs01 3.8015(11) 5_656 ?
S1 Cs01 4.0032(10) 6 ?
S1 Cs1 3.7875(11) 1_545 ?
S1 O2 1.457(3) . ?
S1 O1 1.450(3) . ?
S1 N1 1.604(4) . ?
S1 C3 1.772(4) . ?
S2 Cs1 4.1021(12) 6_566 ?
S2 O4 1.439(3) . ?
S2 O3 1.440(3) . ?
S2 N2 1.623(4) . ?
S2 C10 1.773(4) . ?
O2 Cs01 3.163(3) 6 ?
O2 Cs01 3.084(3) 5_656 ?
O2 Cs1 3.166(3) 1_545 ?
O5 Cs1 3.107(3) 5_666 ?
O5 C1 1.226(5) . ?
O1 Cs1 3.310(3) 1_545 ?
O6 Cs01 3.190(3) 1_565 ?
O6 Cs1 3.308(3) 5_666 ?
O6 C8 1.248(6) . ?
O4 Cs1 3.638(3) 6_566 ?
O7 Cs01 3.069(4) 2_656 ?
O7 H00B 0.72(8) . ?
N1 Cs01 3.330(4) 5_656 ?
N1 C1 1.362(6) . ?
N2 Cs1 3.311(4) 5_666 ?
N2 Cs1 3.482(4) 6_566 ?
N2 C8 1.346(6) . ?
C3 Cs01 3.639(4) 6 ?
C3 C2 1.382(6) . ?
C3 C4 1.377(6) . ?
C2 C7 1.386(7) . ?
C2 C1 1.517(6) . ?
C10 C11 1.381(6) . ?
C10 C9 1.375(6) . ?
C11 H00H 0.9500 . ?
C11 C12 1.397(7) . ?
C12 H00I 0.9500 . ?
C12 C13 1.389(8) . ?
C14 H00J 0.9500 . ?
C14 C9 1.391(6) . ?
C14 C13 1.382(7) . ?
C8 Cs1 3.559(5) 5_666 ?
C8 C9 1.508(6) . ?
C5 H00L 0.9500 . ?
C5 C4 1.393(7) . ?
C5 C6 1.379(8) . ?
C4 Cs01 3.642(5) 6 ?
C4 H00N 0.9500 . ?
C7 H00O 0.9500 . ?
C7 C6 1.396(7) . ?
C1 Cs1 3.877(4) 5_666 ?
C13 H00Q 0.9500 . ?
C6 H00R 0.9500 . ?

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
S1 Cs01 S1 107.29(2) 5_656 6_556 ?
O2 Cs01 S1 19.27(6) 6_556 6_556 ?
O2 Cs01 S1 21.35(6) 5_656 5_656 ?
O2 Cs01 S1 90.91(6) 6_556 5_656 ?
O2 Cs01 S1 88.38(6) 5_656 6_556 ?
O2 Cs01 O2 70.68(10) 5_656 6_556 ?
O2 Cs01 O6 113.97(8) 5_656 1_545 ?
O2 Cs01 O6 122.02(8) 6_556 1_545 ?
O2 Cs01 N1 46.19(8) 5_656 5_656 ?
O2 Cs01 N1 113.56(8) 6_556 5_656 ?
O2 Cs01 N1 78.55(8) 5_656 . ?
O2 Cs01 N1 122.19(8) 6_556 . ?
O2 Cs01 C3 45.16(9) 6_556 6_556 ?
O2 Cs01 C3 114.35(9) 5_656 6_556 ?
O2 Cs01 C4 59.71(9) 6_556 6_556 ?
O2 Cs01 C4 130.12(9) 5_656 6_556 ?
O1 Cs01 S1 101.84(6) . 5_656 ?
O1 Cs01 S1 148.90(7) . 6_556 ?
O1 Cs01 O2 155.27(9) . 6_556 ?
O1 Cs01 O2 117.74(8) . 5_656 ?
O1 Cs01 O6 77.53(9) . 1_545 ?
O1 Cs01 O7 127.28(9) . . ?
O1 Cs01 N1 45.69(8) . . ?
O1 Cs01 N1 83.98(9) . 5_656 ?
O1 Cs01 C3 126.28(9) . 6_556 ?
O1 Cs01 C4 106.06(10) . 6_556 ?
O6 Cs01 S1 97.80(6) 1_545 5_656 ?
O6 Cs01 S1 108.49(6) 1_545 6_556 ?
O6 Cs01 N1 77.09(9) 1_545 5_656 ?
O6 Cs01 N1 114.91(8) 1_545 . ?
O6 Cs01 C3 93.18(9) 1_545 6_556 ?
O6 Cs01 C4 97.11(10) 1_545 6_556 ?
O3 Cs01 S1 114.32(7) . 5_656 ?
O3 Cs01 S1 74.03(7) . 6_556 ?
O3 Cs01 O2 100.13(9) . 5_656 ?
O3 Cs01 O2 71.07(9) . 6_556 ?
O3 Cs01 O1 84.34(9) . . ?
O3 Cs01 O6 145.78(9) . 1_545 ?
O3 Cs01 O7 145.97(8) . . ?
O3 Cs01 N1 129.84(9) . 5_656 ?
O3 Cs01 N1 67.77(9) . . ?
O3 Cs01 C3 74.52(10) . 6_556 ?
O3 Cs01 C4 60.32(10) . 6_556 ?
O7 Cs01 S1 75.03(4) . 5_656 ?
O7 Cs01 S1 71.98(4) . 6_556 ?
O7 Cs01 O2 77.48(8) . 5_656 ?
O7 Cs01 O2 76.30(8) . 6_556 ?
O7 Cs01 O6 51.81(10) . 1_545 ?
O7 Cs01 N1 141.78(7) . . ?
O7 Cs01 N1 72.54(6) . 5_656 ?
O7 Cs01 C3 75.79(7) . 6_556 ?
O7 Cs01 C4 94.90(7) . 6_556 ?
N1 Cs01 S1 24.89(6) 5_656 5_656 ?
N1 Cs01 S1 127.06(6) 5_656 6_556 ?
N1 Cs01 S1 136.35(6) . 6_556 ?
N1 Cs01 S1 71.83(7) . 5_656 ?
N1 Cs01 N1 69.36(10) 5_656 . ?
N1 Cs01 C3 145.88(9) 5_656 6_556 ?
N1 Cs01 C3 141.86(10) . 6_556 ?
N1 Cs01 C4 123.28(10) . 6_556 ?
N1 Cs01 C4 167.25(10) 5_656 6_556 ?
C3 Cs01 S1 131.88(7) 6_556 5_656 ?
C3 Cs01 S1 26.26(7) 6_556 6_556 ?
C3 Cs01 C4 21.80(10) 6_556 6_556 ?
C4 Cs01 S1 43.64(8) 6_556 6_556 ?
C4 Cs01 S1 150.58(8) 6_556 5_656 ?
S1 Cs1 C1 87.14(7) 1_565 5_666 ?
O2 Cs1 S1 21.95(6) 1_565 1_565 ?
O2 Cs1 O1 43.96(8) 1_565 1_565 ?
O2 Cs1 O6 137.11(8) 1_565 5_666 ?
O2 Cs1 O6 111.13(8) 1_565 . ?
O2 Cs1 O4 67.08(8) 1_565 6_565 ?
O2 Cs1 N2 77.88(8) 1_565 6_565 ?
O2 Cs1 N2 96.61(9) 1_565 5_666 ?
O2 Cs1 C8 117.38(10) 1_565 5_666 ?
O2 Cs1 C1 89.94(9) 1_565 5_666 ?
O5 Cs1 S1 140.25(7) . 1_565 ?
O5 Cs1 S1 102.83(6) 5_666 1_565 ?
O5 Cs1 O2 105.17(8) 5_666 1_565 ?
O5 Cs1 O2 159.00(9) . 1_565 ?
O5 Cs1 O5 88.80(9) . 5_666 ?
O5 Cs1 O1 118.21(8) . 1_565 ?
O5 Cs1 O1 103.22(8) 5_666 1_565 ?
O5 Cs1 O6 62.27(8) 5_666 . ?
O5 Cs1 O6 63.48(8) . 5_666 ?
O5 Cs1 O6 60.65(8) 5_666 5_666 ?
O5 Cs1 O6 61.31(8) . . ?
O5 Cs1 O4 95.89(8) . 6_565 ?
O5 Cs1 O4 166.26(8) 5_666 6_565 ?
O5 Cs1 N2 103.73(9) . 5_666 ?
O5 Cs1 N2 150.82(9) 5_666 6_565 ?
O5 Cs1 N2 63.37(9) 5_666 5_666 ?
O5 Cs1 N2 97.65(9) . 6_565 ?
O5 Cs1 C8 52.98(9) 5_666 5_666 ?
O5 Cs1 C8 83.52(10) . 5_666 ?
O5 Cs1 C1 15.79(9) 5_666 5_666 ?
O5 Cs1 C1 102.22(9) . 5_666 ?
O1 Cs1 S1 22.29(6) 1_565 1_565 ?
O1 Cs1 O6 71.74(8) 1_565 . ?
O1 Cs1 O4 63.20(8) 1_565 6_565 ?
O1 Cs1 N2 98.69(9) 1_565 6_565 ?
O1 Cs1 N2 136.08(9) 1_565 5_666 ?
O1 Cs1 C8 149.40(9) 1_565 5_666 ?
O1 Cs1 C1 89.42(9) 1_565 5_666 ?
O6 Cs1 S1 90.51(6) . 1_565 ?
O6 Cs1 S1 154.05(6) 5_666 1_565 ?
O6 Cs1 O1 163.83(8) 5_666 1_565 ?
O6 Cs1 O6 97.61(8) 5_666 . ?
O6 Cs1 O4 132.85(8) 5_666 6_565 ?
O6 Cs1 O4 108.88(8) . 6_565 ?
O6 Cs1 N2 96.92(9) 5_666 6_565 ?
O6 Cs1 N2 144.65(9) . 6_565 ?
O6 Cs1 N2 40.51(9) 5_666 5_666 ?
O6 Cs1 C8 20.52(9) 5_666 5_666 ?
O6 Cs1 C8 105.47(9) . 5_666 ?
O6 Cs1 C1 63.54(8) . 5_666 ?
O6 Cs1 C1 74.76(9) 5_666 5_666 ?
O4 Cs1 S1 65.58(5) 6_565 1_565 ?
O4 Cs1 C1 152.11(8) 6_565 5_666 ?
N2 Cs1 S1 90.30(7) 6_565 1_565 ?
N2 Cs1 S1 115.53(7) 5_666 1_565 ?
N2 Cs1 O6 123.48(9) 5_666 . ?
N2 Cs1 O4 127.34(8) 5_666 6_565 ?
N2 Cs1 O4 41.24(8) 6_565 6_565 ?
N2 Cs1 N2 87.47(10) 5_666 6_565 ?
N2 Cs1 C8 22.22(10) 5_666 5_666 ?
N2 Cs1 C8 99.31(9) 6_565 5_666 ?
N2 Cs1 C1 151.77(9) 6_565 5_666 ?
N2 Cs1 C1 68.53(9) 5_666 5_666 ?
C8 Cs1 S1 133.62(8) 5_666 1_565 ?
C8 Cs1 O4 140.32(8) 5_666 6_565 ?
C8 Cs1 C1 63.69(9) 5_666 5_666 ?
Cs01 S1 Cs01 68.904(19) 5_656 6 ?
Cs1 S1 Cs01 95.70(2) 1_545 6 ?
Cs1 S1 Cs01 81.15(2) 1_545 5_656 ?
O2 S1 Cs01 50.39(13) . 5_656 ?
O2 S1 Cs01 45.73(13) . 6 ?
O2 S1 Cs1 54.27(12) . 1_545 ?
O2 S1 N1 111.1(2) . . ?
O2 S1 C3 109.78(19) . . ?
O1 S1 Cs01 140.53(14) . 6 ?
O1 S1 Cs01 128.90(14) . 5_656 ?
O1 S1 Cs1 59.99(13) . 1_545 ?
O1 S1 O2 113.23(19) . . ?
O1 S1 N1 112.08(19) . . ?
O1 S1 C3 111.2(2) . . ?
N1 S1 Cs01 60.90(14) . 5_656 ?
N1 S1 Cs01 107.21(14) . 6 ?
N1 S1 Cs1 122.42(14) . 1_545 ?
N1 S1 C3 98.5(2) . . ?
C3 S1 Cs01 119.84(15) . 5_656 ?
C3 S1 Cs01 65.32(14) . 6 ?
C3 S1 Cs1 138.89(15) . 1_545 ?
O4 S2 Cs1 61.35(14) . 6_566 ?
O4 S2 O3 115.0(2) . . ?
O4 S2 N2 110.1(2) . . ?
O4 S2 C10 112.1(2) . . ?
O3 S2 Cs1 108.19(15) . 6_566 ?
O3 S2 N2 112.0(2) . . ?
O3 S2 C10 108.9(2) . . ?
N2 S2 Cs1 56.57(14) . 6_566 ?
N2 S2 C10 97.4(2) . . ?
C10 S2 Cs1 140.79(15) . 6_566 ?
Cs01 O2 Cs01 90.02(8) 5_656 6 ?
Cs01 O2 Cs1 131.82(10) 6 1_545 ?
Cs01 O2 Cs1 104.33(9) 5_656 1_545 ?
S1 O2 Cs01 115.00(16) . 6 ?
S1 O2 Cs01 108.26(16) . 5_656 ?
S1 O2 Cs1 103.78(15) . 1_545 ?
Cs1 O5 Cs1 91.20(9) . 5_666 ?
C1 O5 Cs1 120.6(3) . 5_666 ?
C1 O5 Cs1 136.3(3) . . ?
Cs01 O1 Cs1 96.76(9) . 1_545 ?
S1 O1 Cs01 110.59(17) . . ?
S1 O1 Cs1 97.73(15) . 1_545 ?
Cs01 O6 Cs1 93.14(8) 1_565 . ?
Cs01 O6 Cs1 135.56(11) 1_565 5_666 ?
Cs1 O6 Cs1 82.39(8) 5_666 . ?
C8 O6 Cs01 129.7(3) . 1_565 ?
C8 O6 Cs1 114.2(3) . . ?
C8 O6 Cs1 91.2(3) . 5_666 ?
S2 O4 Cs1 98.34(16) . 6_566 ?
S2 O3 Cs01 148.5(2) . . ?
Cs01 O7 Cs01 92.06(15) 2_656 . ?
Cs01 O7 H00B 159(8) . . ?
Cs01 O7 H00B 80(7) 2_656 . ?
Cs01 N1 Cs01 110.64(10) 5_656 . ?
S1 N1 Cs01 89.59(15) . . ?
S1 N1 Cs01 94.21(16) . 5_656 ?
C1 N1 Cs01 114.1(3) . 5_656 ?
C1 N1 Cs01 128.5(3) . . ?
C1 N1 S1 111.0(3) . . ?
Cs1 N2 Cs1 90.72(9) 5_666 6_566 ?
S2 N2 Cs1 133.39(19) . 5_666 ?
S2 N2 Cs1 100.55(16) . 6_566 ?
C8 N2 Cs1 89.3(3) . 5_666 ?
C8 N2 Cs1 136.4(3) . 6_566 ?
C8 N2 S2 110.7(3) . . ?
S1 C3 Cs01 88.41(15) . 6 ?
C2 C3 Cs01 102.8(3) . 6 ?
C2 C3 S1 105.9(3) . . ?
C4 C3 Cs01 79.2(3) . 6 ?
C4 C3 S1 130.2(4) . . ?
C4 C3 C2 123.9(4) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 111.8(4) . . ?
C7 C2 C1 128.6(4) . . ?
C11 C10 S2 130.4(4) . . ?
C9 C10 S2 106.7(3) . . ?
C9 C10 C11 122.9(4) . . ?
C10 C11 H00H 121.6 . . ?
C10 C11 C12 116.7(5) . . ?
C12 C11 H00H 121.6 . . ?
C11 C12 H00I 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H00I 119.6 . . ?
C9 C14 H00J 121.1 . . ?
C13 C14 H00J 121.1 . . ?
C13 C14 C9 117.9(5) . . ?
O6 C8 Cs1 68.3(2) . 5_666 ?
O6 C8 N2 124.0(4) . . ?
O6 C8 C9 122.0(4) . . ?
N2 C8 Cs1 68.4(2) . 5_666 ?
N2 C8 C9 114.0(4) . . ?
C9 C8 Cs1 141.3(3) . 5_666 ?
C4 C5 H00L 119.3 . . ?
C6 C5 H00L 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 C8 111.2(4) . . ?
C14 C9 C8 128.7(4) . . ?
Cs01 C4 H00N 88.9 6 . ?
C3 C4 Cs01 79.0(3) . 6 ?
C3 C4 C5 116.0(4) . . ?
C3 C4 H00N 122.0 . . ?
C5 C4 Cs01 102.2(3) . 6 ?
C5 C4 H00N 122.0 . . ?
C2 C7 H00O 121.2 . . ?
C2 C7 C6 117.7(5) . . ?
C6 C7 H00O 121.2 . . ?
O5 C1 Cs1 43.6(2) . 5_666 ?
O5 C1 N1 124.9(4) . . ?
O5 C1 C2 122.2(4) . . ?
N1 C1 Cs1 81.3(2) . 5_666 ?
N1 C1 C2 112.9(4) . . ?
C2 C1 Cs1 165.8(3) . 5_666 ?
C12 C13 H00Q 119.3 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H00Q 119.3 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H00R 119.3 . . ?
C7 C6 H00R 119.3 . . ?

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
Cs01 S1 O2 Cs01 98.87(17) 6 . . 5_656 ?
Cs01 S1 O2 Cs01 -98.87(17) 5_656 . . 6 ?
Cs01 S1 O2 Cs1 -150.7(2) 6 . . 1_545 ?
Cs01 S1 O2 Cs1 110.44(16) 5_656 . . 1_545 ?
Cs01 S1 O1 Cs01 54.2(2) 5_656 . . . ?
Cs01 S1 O1 Cs01 158.83(9) 6 . . . ?
Cs01 S1 O1 Cs1 -46.02(17) 5_656 . . 1_545 ?
Cs01 S1 O1 Cs1 58.6(2) 6 . . 1_545 ?
Cs01 S1 N1 Cs01 -163.53(4) 6 . . . ?
Cs01 S1 N1 Cs01 -110.67(11) 5_656 . . . ?
Cs01 S1 N1 Cs01 -52.86(11) 6 . . 5_656 ?
Cs01 S1 N1 C1 117.8(3) 5_656 . . . ?
Cs01 S1 N1 C1 64.9(3) 6 . . . ?
Cs01 S1 C3 Cs01 43.92(15) 5_656 . . 6 ?
Cs01 S1 C3 C2 -58.9(3) 5_656 . . . ?
Cs01 S1 C3 C2 -102.8(3) 6 . . . ?
Cs01 S1 C3 C4 118.3(4) 5_656 . . . ?
Cs01 S1 C3 C4 74.4(4) 6 . . . ?
Cs01 O6 C8 Cs1 -161.0(3) 1_565 . . 5_666 ?
Cs01 O6 C8 N2 -119.2(4) 1_565 . . . ?
Cs01 O6 C8 C9 61.2(5) 1_565 . . . ?
Cs01 N1 C1 Cs1 -74.93(16) 5_656 . . 5_666 ?
Cs01 N1 C1 Cs1 73.0(3) . . . 5_666 ?
Cs01 N1 C1 O5 -74.0(5) 5_656 . . . ?
Cs01 N1 C1 O5 74.0(5) . . . . ?
Cs01 N1 C1 C2 -106.4(4) . . . . ?
Cs01 N1 C1 C2 105.7(3) 5_656 . . . ?
Cs01 C3 C2 C7 85.0(4) 6 . . . ?
Cs01 C3 C2 C1 -94.1(3) 6 . . . ?
Cs01 C3 C4 C5 -98.3(4) 6 . . . ?
Cs1 S1 O2 Cs01 -110.44(16) 1_545 . . 5_656 ?
Cs1 S1 O2 Cs01 150.7(2) 1_545 . . 6 ?
Cs1 S1 O1 Cs01 100.24(15) 1_545 . . . ?
Cs1 S1 N1 Cs01 55.79(15) 1_545 . . 5_656 ?
Cs1 S1 N1 Cs01 -54.88(14) 1_545 . . . ?
Cs1 S1 N1 C1 173.6(2) 1_545 . . . ?
Cs1 S1 C3 Cs01 -68.9(2) 1_545 . . 6 ?
Cs1 S1 C3 C2 -171.7(2) 1_545 . . . ?
Cs1 S1 C3 C4 5.5(6) 1_545 . . . ?
Cs1 S2 O3 Cs01 -10.7(4) 6_566 . . . ?
Cs1 S2 N2 Cs1 101.2(3) 6_566 . . 5_666 ?
Cs1 S2 N2 C8 -149.0(4) 6_566 . . . ?
Cs1 S2 C10 C11 -136.8(4) 6_566 . . . ?
Cs1 S2 C10 C9 44.3(4) 6_566 . . . ?
Cs1 O5 C1 Cs1 130.8(5) . . . 5_666 ?
Cs1 O5 C1 N1 -1.4(6) 5_666 . . . ?
Cs1 O5 C1 N1 129.4(4) . . . . ?
Cs1 O5 C1 C2 -50.2(6) . . . . ?
Cs1 O5 C1 C2 179.0(3) 5_666 . . . ?
Cs1 O6 C8 Cs1 82.19(17) . . . 5_666 ?
Cs1 O6 C8 N2 41.8(4) 5_666 . . . ?
Cs1 O6 C8 N2 124.0(4) . . . . ?
Cs1 O6 C8 C9 -137.8(4) 5_666 . . . ?
Cs1 O6 C8 C9 -55.7(5) . . . . ?
Cs1 N2 C8 Cs1 90.4(4) 6_566 . . 5_666 ?
Cs1 N2 C8 O6 -41.7(4) 5_666 . . . ?
Cs1 N2 C8 O6 48.6(7) 6_566 . . . ?
Cs1 N2 C8 C9 137.9(3) 5_666 . . . ?
Cs1 N2 C8 C9 -131.7(3) 6_566 . . . ?
Cs1 C8 C9 C10 84.1(5) 5_666 . . . ?
Cs1 C8 C9 C14 -96.3(6) 5_666 . . . ?
S1 N1 C1 Cs1 -179.8(2) . . . 5_666 ?
S1 N1 C1 O5 -178.9(4) . . . . ?
S1 N1 C1 C2 0.8(5) . . . . ?
S1 C3 C2 C7 177.0(4) . . . . ?
S1 C3 C2 C1 -2.1(4) . . . . ?
S1 C3 C4 Cs01 -78.6(4) . . . 6 ?
S1 C3 C4 C5 -176.9(4) . . . . ?
S2 N2 C8 Cs1 -136.9(3) . . . 5_666 ?
S2 N2 C8 O6 -178.6(4) . . . . ?
S2 N2 C8 C9 1.0(5) . . . . ?
S2 C10 C11 C12 -179.7(4) . . . . ?
S2 C10 C9 C14 -179.3(3) . . . . ?
S2 C10 C9 C8 0.3(4) . . . . ?
O2 S1 O1 Cs01 111.18(18) . . . . ?
O2 S1 O1 Cs1 10.9(2) . . . 1_545 ?
O2 S1 N1 Cs01 -115.12(15) . . . . ?
O2 S1 N1 Cs01 -4.45(19) . . . 5_656 ?
O2 S1 N1 C1 113.3(3) . . . . ?
O2 S1 C3 Cs01 -11.00(18) . . . 6 ?
O2 S1 C3 C2 -113.8(3) . . . . ?
O2 S1 C3 C4 63.4(5) . . . . ?
O1 S1 O2 Cs01 -122.12(17) . . . 5_656 ?
O1 S1 O2 Cs01 139.00(17) . . . 6 ?
O1 S1 O2 Cs1 -11.7(2) . . . 1_545 ?
O1 S1 N1 Cs01 12.68(19) . . . . ?
O1 S1 N1 Cs01 123.35(17) . . . 5_656 ?
O1 S1 N1 C1 -118.9(3) . . . . ?
O1 S1 C3 Cs01 -137.13(15) . . . 6 ?
O1 S1 C3 C2 120.0(3) . . . . ?
O1 S1 C3 C4 -62.7(5) . . . . ?
O6 C8 C9 C10 178.8(4) . . . . ?
O6 C8 C9 C14 -1.7(7) . . . . ?
O4 S2 O3 Cs01 -76.9(4) . . . . ?
O4 S2 N2 Cs1 31.4(2) . . . 6_566 ?
O4 S2 N2 Cs1 132.5(2) . . . 5_666 ?
O4 S2 N2 C8 -117.6(3) . . . . ?
O4 S2 C10 C11 -65.5(5) . . . . ?
O4 S2 C10 C9 115.6(3) . . . . ?
O3 S2 O4 Cs1 97.9(2) . . . 6_566 ?
O3 S2 N2 Cs1 3.3(3) . . . 5_666 ?
O3 S2 N2 Cs1 -97.88(19) . . . 6_566 ?
O3 S2 N2 C8 113.1(3) . . . . ?
O3 S2 C10 C11 62.8(5) . . . . ?
O3 S2 C10 C9 -116.1(3) . . . . ?
N1 S1 O2 Cs01 -93.8(2) . . . 6 ?
N1 S1 O2 Cs01 5.0(2) . . . 5_656 ?
N1 S1 O2 Cs1 115.49(17) . . . 1_545 ?
N1 S1 O1 Cs01 -15.5(2) . . . . ?
N1 S1 O1 Cs1 -115.71(17) . . . 1_545 ?
N1 S1 C3 Cs01 105.13(16) . . . 6 ?
N1 S1 C3 C2 2.3(3) . . . . ?
N1 S1 C3 C4 179.5(4) . . . . ?
N2 S2 O4 Cs1 -29.7(2) . . . 6_566 ?
N2 S2 O3 Cs01 49.7(4) . . . . ?
N2 S2 C10 C11 179.2(4) . . . . ?
N2 S2 C10 C9 0.2(3) . . . . ?
N2 C8 C9 C10 -0.9(5) . . . . ?
N2 C8 C9 C14 178.6(4) . . . . ?
C3 S1 O2 Cs01 14.0(2) . . . 6 ?
C3 S1 O2 Cs01 112.88(19) . . . 5_656 ?
C3 S1 O2 Cs1 -136.68(18) . . . 1_545 ?
C3 S1 O1 Cs01 -124.61(19) . . . . ?
C3 S1 O1 Cs1 135.15(17) . . . 1_545 ?
C3 S1 N1 Cs01 -119.54(16) . . . 5_656 ?
C3 S1 N1 Cs01 129.79(15) . . . . ?
C3 S1 N1 C1 -1.8(3) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
C3 C2 C1 Cs1 -176.5(9) . . . 5_666 ?
C3 C2 C1 O5 -179.4(4) . . . . ?
C3 C2 C1 N1 1.0(5) . . . . ?
C2 C3 C4 Cs01 98.2(4) . . . 6 ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C2 C7 C6 C5 1.1(7) . . . . ?
C10 S2 O4 Cs1 -136.98(17) . . . 6_566 ?
C10 S2 O3 Cs01 156.3(3) . . . . ?
C10 S2 N2 Cs1 148.24(16) . . . 6_566 ?
C10 S2 N2 Cs1 -110.6(3) . . . 5_666 ?
C10 S2 N2 C8 -0.8(3) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C10 C9 C14 1.7(7) . . . . ?
C11 C10 C9 C8 -178.7(4) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C9 C14 C13 C12 0.6(7) . . . . ?
C4 C3 C2 C7 -0.4(7) . . . . ?
C4 C3 C2 C1 -179.5(4) . . . . ?
C4 C5 C6 C7 -1.7(8) . . . . ?
C7 C2 C1 Cs1 4.5(14) . . . 5_666 ?
C7 C2 C1 O5 1.6(7) . . . . ?
C7 C2 C1 N1 -178.0(4) . . . . ?
C1 C2 C7 C6 178.8(4) . . . . ?
C13 C14 C9 C10 -1.5(7) . . . . ?
C13 C14 C9 C8 179.1(4) . . . . ?
C6 C5 C4 Cs01 -82.5(5) . . . 6 ?
C6 C5 C4 C3 1.1(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
