# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_e51vb
_database_code_depnum_ccdc_archive 'CCDC 1944870'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H36 K2 N2 O7 S4'
_chemical_formula_sum            'C17 H36 K2 N2 O7 S4'
_chemical_formula_weight         586.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4198(3)
_cell_length_b                   10.7476(3)
_cell_length_c                   16.4180(4)
_cell_angle_alpha                85.635(2)
_cell_angle_beta                 76.008(2)
_cell_angle_gamma                71.521(3)
_cell_volume                     1367.30(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6818
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5410
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.697
_diffrn_reflns_theta_min         4.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   19.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   65.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00   79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   60.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 138

#__ type_ start__ end____ width___ exp.time_
 18 omega  120.00  162.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
 19 omega   71.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 20 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 23 omega   -3.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -38.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 25 omega  -19.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -38.0000   90.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0738811000
_diffrn_orient_matrix_UB_12      -0.1498858000
_diffrn_orient_matrix_UB_13      -0.0117660000
_diffrn_orient_matrix_UB_21      0.1113023000
_diffrn_orient_matrix_UB_22      -0.0072250000
_diffrn_orient_matrix_UB_23      0.0632142000
_diffrn_orient_matrix_UB_31      -0.1464632000
_diffrn_orient_matrix_UB_32      -0.0179764000
_diffrn_orient_matrix_UB_33      0.0722296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5145
_reflns_number_total             5287
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.062
_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)+(0.0338P)²+0.4715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b),
 C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
K1 K 0.25742(4) 0.74774(3) 0.24837(2) 0.01241(8) Uani 1 1 d . . . . .
K2 K 0.16592(4) 1.02873(3) 0.40670(2) 0.01588(8) Uani 1 1 d . . . . .
S1 S 0.37228(5) 0.94464(4) -0.15606(2) 0.01889(9) Uani 1 1 d . . . . .
S2 S 0.71507(5) 0.76418(4) -0.13854(2) 0.02061(9) Uani 1 1 d . . . . .
S3 S 0.21407(5) 0.74574(4) 0.50451(2) 0.01695(9) Uani 1 1 d . . . . .
S4 S -0.07275(5) 0.83410(3) 0.41558(2) 0.01347(8) Uani 1 1 d . . . . .
O1 O 0.16114(13) 0.75469(10) 0.09449(6) 0.0147(2) Uani 1 1 d . . . . .
O2 O 0.04409(14) 0.61023(10) 0.24002(6) 0.0131(2) Uani 1 1 d . . . . .
O3 O 0.44801(13) 0.49481(11) 0.28994(6) 0.0163(2) Uani 1 1 d . . . . .
O4 O 0.57780(14) 0.59260(10) 0.13425(6) 0.0159(2) Uani 1 1 d . . . . .
O5 O 0.46250(14) 0.86916(11) 0.29013(7) 0.0179(2) Uani 1 1 d . . . . .
O6 O 0.13930(14) 1.02337(11) 0.24320(7) 0.0174(2) Uani 1 1 d . . . . .
N1 N 0.44873(17) 0.85213(12) -0.01067(8) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.13412(16) 0.58720(12) 0.41468(7) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.2743(2) 0.92997(15) 0.03130(9) 0.0172(3) Uani 1 1 d . . . . .
H2A H 0.2424 1.0117 0.0009 0.021 Uiso 1 1 calc R . . . .
H2B H 0.2757 0.9516 0.0874 0.021 Uiso 1 1 calc R . . . .
C3 C 0.1371(2) 0.86369(15) 0.03823(9) 0.0167(3) Uani 1 1 d . . . . .
H3A H 0.0244 0.9265 0.0582 0.020 Uiso 1 1 calc R . . . .
H3B H 0.1419 0.8337 -0.0168 0.020 Uiso 1 1 calc R . . . .
C4 C 0.0252(2) 0.69800(16) 0.10313(9) 0.0165(3) Uani 1 1 d . . . . .
H4A H 0.0177 0.6765 0.0481 0.020 Uiso 1 1 calc R . . . .
H4B H -0.0836 0.7607 0.1294 0.020 Uiso 1 1 calc R . . . .
C5 C 0.0591(2) 0.57600(16) 0.15580(9) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.0617(2) 0.49791(15) 0.29410(9) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.00965(19) 0.54226(15) 0.38470(9) 0.0131(3) Uani 1 1 d . . . . .
H7A H -0.0981 0.6132 0.3925 0.016 Uiso 1 1 calc R . . . .
H7B H -0.0119 0.4701 0.4200 0.016 Uiso 1 1 calc R . . . .
C8 C 0.28452(19) 0.48103(15) 0.43091(9) 0.0146(3) Uani 1 1 d . . . . .
H8A H 0.2706 0.3974 0.4217 0.018 Uiso 1 1 calc R . . . .
H8B H 0.2871 0.4847 0.4894 0.018 Uiso 1 1 calc R . . . .
C9 C 0.4548(2) 0.48722(16) 0.37676(9) 0.0168(3) Uani 1 1 d . . . . .
H9A H 0.4793 0.5636 0.3919 0.020 Uiso 1 1 calc R . . . .
H9B H 0.5462 0.4097 0.3860 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6069(2) 0.42443(15) 0.23683(9) 0.0170(3) Uani 1 1 d . . . . .
H10A H 0.6291 0.3309 0.2463 0.020 Uiso 1 1 calc R . . . .
H10B H 0.7002 0.4490 0.2489 0.020 Uiso 1 1 calc R . . . .
C11 C 0.5964(2) 0.45676(15) 0.14699(9) 0.0167(3) Uani 1 1 d . . . . .
H11A H 0.7000 0.4046 0.1092 0.020 Uiso 1 1 calc R . . . .
H11B H 0.4986 0.4375 0.1359 0.020 Uiso 1 1 calc R . . . .
C12 C 0.5737(2) 0.63132(15) 0.04962(9) 0.0162(3) Uani 1 1 d . . . . .
H12A H 0.4753 0.6180 0.0350 0.019 Uiso 1 1 calc R . . . .
H12B H 0.6776 0.5802 0.0115 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5606(2) 0.77668(15) 0.04372(9) 0.0166(3) Uani 1 1 d . . . . .
H13A H 0.5168 0.8144 0.0996 0.020 Uiso 1 1 calc R . . . .
H13B H 0.6749 0.7846 0.0225 0.020 Uiso 1 1 calc R . . . .
C1 C 0.5080(2) 0.85454(14) -0.09494(9) 0.0142(3) Uani 1 1 d . . . . .
C14 C 0.09409(19) 0.71164(15) 0.44334(8) 0.0120(3) Uani 1 1 d . . . . .
C15 C 0.6203(2) 0.77981(18) 0.30338(12) 0.0239(4) Uani 1 1 d . . . . .
C16 C -0.0350(2) 1.0830(2) 0.23914(14) 0.0325(4) Uani 1 1 d . . . . .
O7 O 0.61837(17) 0.82197(12) 0.65327(8) 0.0224(3) Uani 1 1 d . . . . .
C17 C 0.4889(2) 0.87508(19) 0.60720(12) 0.0256(4) Uani 1 1 d . . . . .
H15A H 0.706(3) 0.821(2) 0.2945(14) 0.034(6) Uiso 1 1 d . . . . .
H17A H 0.396(3) 0.838(2) 0.6258(14) 0.036(6) Uiso 1 1 d . . . . .
H6 H 0.192(3) 1.075(2) 0.2202(13) 0.027(6) Uiso 1 1 d . . . . .
H17B H 0.537(3) 0.855(2) 0.5468(17) 0.049(7) Uiso 1 1 d . . . . .
H5 H 0.489(3) 0.924(2) 0.2547(14) 0.031(6) Uiso 1 1 d . . . . .
H15B H 0.597(3) 0.748(2) 0.3618(15) 0.039(6) Uiso 1 1 d . . . . .
H15C H 0.663(3) 0.706(2) 0.2642(14) 0.030(6) Uiso 1 1 d . . . . .
H17C H 0.442(3) 0.969(3) 0.6110(15) 0.046(7) Uiso 1 1 d . . . . .
H16A H -0.088(3) 1.160(3) 0.2772(17) 0.055(8) Uiso 1 1 d . . . . .
H7 H 0.577(3) 0.835(3) 0.6985(17) 0.047(8) Uiso 1 1 d . . . . .
H16B H -0.046(3) 1.121(3) 0.1820(17) 0.052(7) Uiso 1 1 d . . . . .
H16C H -0.094(3) 1.018(3) 0.2546(17) 0.055(8) Uiso 1 1 d . . . . .
H6A H 0.182(2) 0.4386(19) 0.2795(11) 0.016(5) Uiso 1 1 d . . . . .
H6B H -0.016(2) 0.4514(19) 0.2862(11) 0.017(5) Uiso 1 1 d . . . . .
H5A H -0.024(2) 0.5321(19) 0.1540(12) 0.019(5) Uiso 1 1 d . . . . .
H5B H 0.170(3) 0.5141(19) 0.1329(12) 0.020(5) 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
K1 S4 3.3447(5) . ?
K1 O1 2.8230(11) . ?
K1 O2 2.6948(11) . ?
K1 O3 2.8129(11) . ?
K1 O4 2.9576(11) . ?
K1 O5 2.7003(12) . ?
K1 O6 2.8119(12) . ?
K1 N2 3.2492(12) . ?
K1 C5 3.4802(16) . ?
K1 C6 3.5195(15) . ?
K1 C14 3.2106(14) . ?
K1 C15 3.5095(18) . ?
K2 K2 3.7736(6) 2_576 ?
K2 S3 3.4064(5) 2_576 ?
K2 S3 3.2837(5) . ?
K2 S4 3.1808(5) 2_576 ?
K2 S4 3.3033(5) . ?
K2 O5 2.8833(12) . ?
K2 O6 2.7535(11) . ?
K2 C16 3.486(2) . ?
K2 O7 2.7541(13) 2_676 ?
K2 C17 3.3339(19) 2_676 ?
K2 H6 3.03(2) . ?
S1 C1 1.7193(16) . ?
S2 C1 1.7100(16) . ?
S3 K2 3.4064(5) 2_576 ?
S3 C14 1.7160(15) . ?
S4 K2 3.1808(5) 2_576 ?
S4 C14 1.7204(15) . ?
O1 C3 1.4289(17) . ?
O1 C4 1.4323(18) . ?
O2 C5 1.4236(17) . ?
O2 C6 1.4335(17) . ?
O3 C9 1.4355(17) . ?
O3 C10 1.4205(18) . ?
O4 C11 1.4227(18) . ?
O4 C12 1.4252(17) . ?
O5 C15 1.426(2) . ?
O5 H5 0.84(2) . ?
O6 C16 1.419(2) . ?
O6 H6 0.83(2) . ?
N1 C2 1.467(2) . ?
N1 C13 1.4677(19) . ?
N1 C1 1.3538(19) . ?
N2 C7 1.4766(18) . ?
N2 C8 1.4757(19) . ?
N2 C14 1.3627(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.503(2) . ?
C5 H5A 0.97(2) . ?
C5 H5B 0.96(2) . ?
C6 C7 1.5140(19) . ?
C6 H6A 0.992(19) . ?
C6 H6B 0.976(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.507(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.528(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.94(2) . ?
C15 H15B 0.99(2) . ?
C15 H15C 0.98(2) . ?
C16 H16A 0.99(3) . ?
C16 H16B 1.01(3) . ?
C16 H16C 0.96(3) . ?
O7 K2 2.7541(13) 2_676 ?
O7 C17 1.423(2) . ?
O7 H7 0.74(3) . ?
C17 K2 3.3339(19) 2_676 ?
C17 H17A 0.96(2) . ?
C17 H17B 0.99(3) . ?
C17 H17C 0.96(3) . ?

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
S4 K1 C5 93.39(3) . . ?
S4 K1 C6 70.53(3) . . ?
S4 K1 C15 107.56(3) . . ?
O1 K1 S4 114.53(2) . . ?
O1 K1 O4 76.54(3) . . ?
O1 K1 N2 125.45(3) . . ?
O1 K1 C5 43.26(3) . . ?
O1 K1 C6 82.66(3) . . ?
O1 K1 C14 137.00(4) . . ?
O1 K1 C15 133.77(4) . . ?
O2 K1 S4 73.23(2) . . ?
O2 K1 O1 63.14(3) . . ?
O2 K1 O3 79.06(3) . . ?
O2 K1 O4 100.75(3) . . ?
O2 K1 O5 168.15(3) . . ?
O2 K1 O6 119.68(3) . . ?
O2 K1 N2 62.31(3) . . ?
O2 K1 C5 22.35(3) . . ?
O2 K1 C6 21.95(3) . . ?
O2 K1 C14 78.20(3) . . ?
O2 K1 C15 151.95(4) . . ?
O3 K1 S4 103.25(2) . . ?
O3 K1 O1 112.82(3) . . ?
O3 K1 O4 57.83(3) . . ?
O3 K1 N2 55.79(3) . . ?
O3 K1 C5 83.23(4) . . ?
O3 K1 C6 60.03(3) . . ?
O3 K1 C14 74.90(3) . . ?
O3 K1 C15 73.46(4) . . ?
O4 K1 S4 161.08(2) . . ?
O4 K1 N2 113.39(3) . . ?
O4 K1 C5 84.72(3) . . ?
O4 K1 C6 97.04(3) . . ?
O4 K1 C14 131.61(4) . . ?
O4 K1 C15 69.14(4) . . ?
O5 K1 S4 98.55(3) . . ?
O5 K1 O1 128.69(3) . . ?
O5 K1 O3 94.95(3) . . ?
O5 K1 O4 84.30(3) . . ?
O5 K1 O6 64.69(3) . . ?
O5 K1 N2 105.86(3) . . ?
O5 K1 C5 168.02(4) . . ?
O5 K1 C6 147.44(4) . . ?
O5 K1 C14 90.41(4) . . ?
O5 K1 C15 21.99(4) . . ?
O6 K1 S4 75.29(2) . . ?
O6 K1 O1 86.31(3) . . ?
O6 K1 O3 158.69(3) . . ?
O6 K1 O4 122.11(3) . . ?
O6 K1 N2 121.33(3) . . ?
O6 K1 C5 118.01(4) . . ?
O6 K1 C6 135.34(4) . . ?
O6 K1 C14 97.89(4) . . ?
O6 K1 C15 86.59(4) . . ?
N2 K1 S4 47.78(2) . . ?
N2 K1 C5 82.97(3) . . ?
N2 K1 C6 43.86(3) . . ?
N2 K1 C15 96.76(4) . . ?
C5 K1 C6 39.45(3) . . ?
C5 K1 C15 151.49(4) . . ?
C14 K1 S4 30.34(3) . . ?
C14 K1 N2 24.35(3) . . ?
C14 K1 C5 100.49(4) . . ?
C14 K1 C6 64.40(4) . . ?
C14 K1 C15 89.23(4) . . ?
C15 K1 C6 130.56(4) . . ?
K1 K2 H6 56.9(4) . . ?
K2 K2 K1 105.694(13) 2_576 . ?
K2 K2 H6 136.5(4) 2_576 . ?
S3 K2 K1 129.491(12) 2_576 . ?
S3 K2 K1 69.582(10) . . ?
S3 K2 K2 54.138(11) 2_576 2_576 ?
S3 K2 K2 57.215(11) . 2_576 ?
S3 K2 S3 111.353(12) . 2_576 ?
S3 K2 S4 53.879(10) . . ?
S3 K2 C16 80.23(4) 2_576 . ?
S3 K2 C16 118.09(4) . . ?
S3 K2 C17 109.85(4) . 2_676 ?
S3 K2 H6 103.3(4) 2_576 . ?
S3 K2 H6 126.5(4) . . ?
S4 K2 K1 157.387(13) 2_576 . ?
S4 K2 K1 54.559(9) . . ?
S4 K2 K2 55.938(10) 2_576 2_576 ?
S4 K2 K2 52.911(10) . 2_576 ?
S4 K2 S3 88.269(12) 2_576 . ?
S4 K2 S3 53.746(10) 2_576 2_576 ?
S4 K2 S3 84.271(12) . 2_576 ?
S4 K2 S4 108.849(12) 2_576 . ?
S4 K2 C16 68.34(4) . . ?
S4 K2 C16 133.46(4) 2_576 . ?
S4 K2 C17 79.26(3) 2_576 2_676 ?
S4 K2 C17 160.18(4) . 2_676 ?
S4 K2 H6 145.0(4) 2_576 . ?
S4 K2 H6 92.2(4) . . ?
O5 K2 K1 43.78(2) . . ?
O5 K2 K2 136.70(3) . 2_576 ?
O5 K2 S3 164.44(3) . 2_576 ?
O5 K2 S3 80.62(3) . . ?
O5 K2 S4 95.84(3) . . ?
O5 K2 S4 139.26(3) . 2_576 ?
O5 K2 C16 85.34(4) . . ?
O5 K2 C17 68.29(4) . 2_676 ?
O5 K2 H6 61.2(4) . . ?
O6 K2 K1 46.11(2) . . ?
O6 K2 K2 123.31(3) . 2_576 ?
O6 K2 S3 102.02(3) . 2_576 ?
O6 K2 S3 114.53(3) . . ?
O6 K2 S4 76.73(3) . . ?
O6 K2 S4 152.87(3) . 2_576 ?
O6 K2 O5 63.08(3) . . ?
O6 K2 C16 22.62(4) . . ?
O6 K2 O7 85.86(4) . 2_676 ?
O6 K2 C17 104.57(4) . 2_676 ?
O6 K2 H6 15.5(4) . . ?
C16 K2 K1 59.44(4) . . ?
C16 K2 K2 104.87(4) . 2_576 ?
C16 K2 H6 31.7(4) . . ?
O7 K2 K1 109.86(3) 2_676 . ?
O7 K2 K2 144.18(3) 2_676 2_576 ?
O7 K2 S3 103.50(3) 2_676 2_576 ?
O7 K2 S3 133.60(3) 2_676 . ?
O7 K2 S4 162.14(3) 2_676 . ?
O7 K2 S4 88.49(3) 2_676 2_576 ?
O7 K2 O5 72.33(4) 2_676 . ?
O7 K2 C16 96.80(4) 2_676 . ?
O7 K2 C17 24.76(4) 2_676 2_676 ?
O7 K2 H6 70.5(4) 2_676 . ?
C17 K2 K1 111.85(3) 2_676 . ?
C17 K2 K2 131.79(3) 2_676 2_576 ?
C17 K2 S3 114.27(4) 2_676 2_576 ?
C17 K2 C16 119.76(5) 2_676 . ?
C17 K2 H6 90.2(4) 2_676 . ?
K2 S3 K2 68.646(12) . 2_576 ?
C14 S3 K2 83.42(5) . 2_576 ?
C14 S3 K2 87.11(5) . . ?
K2 S4 K1 139.265(14) 2_576 . ?
K2 S4 K1 71.868(11) . . ?
K2 S4 K2 71.152(12) 2_576 . ?
C14 S4 K1 70.51(5) . . ?
C14 S4 K2 90.68(5) . 2_576 ?
C14 S4 K2 86.41(5) . . ?
C3 O1 K1 125.69(9) . . ?
C3 O1 C4 109.86(11) . . ?
C4 O1 K1 110.90(8) . . ?
C5 O2 K1 111.59(8) . . ?
C5 O2 C6 111.59(11) . . ?
C6 O2 K1 113.42(8) . . ?
C9 O3 K1 111.18(8) . . ?
C10 O3 K1 121.61(8) . . ?
C10 O3 C9 112.51(11) . . ?
C11 O4 K1 109.15(8) . . ?
C11 O4 C12 112.02(11) . . ?
C12 O4 K1 109.64(9) . . ?
K1 O5 K2 88.59(3) . . ?
K1 O5 H5 114.1(16) . . ?
K2 O5 H5 102.9(15) . . ?
C15 O5 K1 112.86(10) . . ?
C15 O5 K2 130.93(10) . . ?
C15 O5 H5 106.6(15) . . ?
K1 O6 H6 128.8(15) . . ?
K2 O6 K1 89.01(3) . . ?
K2 O6 H6 101.6(15) . . ?
C16 O6 K1 116.99(12) . . ?
C16 O6 K2 109.09(11) . . ?
C16 O6 H6 106.5(15) . . ?
C2 N1 C13 116.63(12) . . ?
C1 N1 C2 122.15(13) . . ?
C1 N1 C13 121.13(13) . . ?
C7 N2 K1 98.46(8) . . ?
C8 N2 K1 109.01(8) . . ?
C8 N2 C7 114.61(12) . . ?
C14 N2 K1 76.24(8) . . ?
C14 N2 C7 121.90(12) . . ?
C14 N2 C8 121.82(12) . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
N1 C2 C3 115.03(13) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
O1 C3 C2 111.01(12) . . ?
O1 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O1 C4 H4A 109.7 . . ?
O1 C4 H4B 109.7 . . ?
O1 C4 C5 109.87(12) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
K1 C5 H5A 155.9(11) . . ?
K1 C5 H5B 89.8(12) . . ?
O2 C5 K1 46.05(6) . . ?
O2 C5 C4 109.62(12) . . ?
O2 C5 H5A 110.1(11) . . ?
O2 C5 H5B 111.6(12) . . ?
C4 C5 K1 81.95(8) . . ?
C4 C5 H5A 108.7(11) . . ?
C4 C5 H5B 111.4(11) . . ?
H5A C5 H5B 105.3(16) . . ?
K1 C6 H6A 83.9(11) . . ?
K1 C6 H6B 153.4(11) . . ?
O2 C6 K1 44.63(6) . . ?
O2 C6 C7 109.52(12) . . ?
O2 C6 H6A 109.6(11) . . ?
O2 C6 H6B 108.8(11) . . ?
C7 C6 K1 87.15(8) . . ?
C7 C6 H6A 111.7(11) . . ?
C7 C6 H6B 108.0(11) . . ?
H6A C6 H6B 109.2(15) . . ?
N2 C7 C6 116.32(12) . . ?
N2 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
N2 C8 C9 114.06(12) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
O3 C9 C8 109.72(12) . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
O3 C10 C11 108.42(12) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
O4 C11 C10 107.99(12) . . ?
O4 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O4 C12 H12A 110.4 . . ?
O4 C12 H12B 110.4 . . ?
O4 C12 C13 106.72(12) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
N1 C13 C12 113.56(12) . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
S2 C1 S1 121.39(9) . . ?
N1 C1 S1 119.44(12) . . ?
N1 C1 S2 119.14(12) . . ?
S3 C14 K1 110.25(6) . . ?
S3 C14 S4 120.55(9) . . ?
S4 C14 K1 79.14(5) . . ?
N2 C14 K1 79.41(8) . . ?
N2 C14 S3 119.73(11) . . ?
N2 C14 S4 119.69(11) . . ?
K1 C15 H15A 148.5(14) . . ?
K1 C15 H15B 97.6(14) . . ?
K1 C15 H15C 73.8(13) . . ?
O5 C15 K1 45.15(7) . . ?
O5 C15 H15A 110.8(14) . . ?
O5 C15 H15B 106.9(14) . . ?
O5 C15 H15C 111.1(13) . . ?
H15A C15 H15B 110.8(19) . . ?
H15A C15 H15C 107.0(19) . . ?
H15B C15 H15C 110.2(19) . . ?
K2 C16 H16A 71.2(16) . . ?
K2 C16 H16B 150.7(15) . . ?
K2 C16 H16C 96.8(16) . . ?
O6 C16 K2 48.28(8) . . ?
O6 C16 H16A 109.8(16) . . ?
O6 C16 H16B 112.3(15) . . ?
O6 C16 H16C 107.9(16) . . ?
H16A C16 H16B 104(2) . . ?
H16A C16 H16C 112(2) . . ?
H16B C16 H16C 111(2) . . ?
K2 O7 H7 112(2) 2_676 . ?
C17 O7 K2 101.07(10) . 2_676 ?
C17 O7 H7 107(2) . . ?
K2 C17 H17A 164.2(14) 2_676 . ?
K2 C17 H17B 84.3(15) 2_676 . ?
K2 C17 H17C 76.5(15) 2_676 . ?
O7 C17 K2 54.17(8) . 2_676 ?
O7 C17 H17A 110.9(14) . . ?
O7 C17 H17B 110.1(15) . . ?
O7 C17 H17C 113.1(15) . . ?
H17A C17 H17B 108(2) . . ?
H17A C17 H17C 108.6(19) . . ?
H17B C17 H17C 106(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
K1 S4 C14 S3 107.22(9) . . . . ?
K1 S4 C14 N2 -71.05(11) . . . . ?
K1 O1 C3 C2 40.53(16) . . . . ?
K1 O1 C4 C5 -41.95(14) . . . . ?
K1 O2 C5 C4 -56.63(14) . . . . ?
K1 O2 C6 C7 64.26(13) . . . . ?
K1 O3 C9 C8 75.90(13) . . . . ?
K1 O3 C10 C11 -34.96(16) . . . . ?
K1 O4 C11 C10 -60.76(13) . . . . ?
K1 O4 C12 C13 60.81(13) . . . . ?
K1 O6 C16 K2 98.97(9) . . . . ?
K1 N2 C7 C6 40.05(13) . . . . ?
K1 N2 C8 C9 8.97(14) . . . . ?
K1 N2 C14 S3 -107.38(10) . . . . ?
K1 N2 C14 S4 70.91(9) . . . . ?
K1 C6 C7 N2 -36.03(12) . . . . ?
K2 S3 C14 K1 53.72(5) . . . . ?
K2 S3 C14 K1 122.54(5) 2_576 . . . ?
K2 S3 C14 S4 -35.40(8) . . . . ?
K2 S3 C14 S4 33.42(8) 2_576 . . . ?
K2 S3 C14 N2 142.87(11) . . . . ?
K2 S3 C14 N2 -148.31(11) 2_576 . . . ?
K2 S4 C14 K1 -143.09(2) 2_576 . . . ?
K2 S4 C14 K1 -72.026(19) . . . . ?
K2 S4 C14 S3 35.19(8) . . . . ?
K2 S4 C14 S3 -35.88(8) 2_576 . . . ?
K2 S4 C14 N2 -143.08(11) . . . . ?
K2 S4 C14 N2 145.85(11) 2_576 . . . ?
K2 O5 C15 K1 109.29(13) . . . . ?
O1 C4 C5 K1 30.77(10) . . . . ?
O1 C4 C5 O2 68.16(16) . . . . ?
O2 C6 C7 N2 -75.35(16) . . . . ?
O3 C10 C11 O4 64.29(16) . . . . ?
O4 C12 C13 N1 -142.00(13) . . . . ?
N1 C2 C3 O1 68.27(16) . . . . ?
N2 C8 C9 O3 -52.91(17) . . . . ?
C2 N1 C13 C12 100.55(15) . . . . ?
C2 N1 C1 S1 -3.48(19) . . . . ?
C2 N1 C1 S2 178.25(11) . . . . ?
C3 O1 C4 C5 174.74(12) . . . . ?
C4 O1 C3 C2 177.12(12) . . . . ?
C5 O2 C6 K1 127.07(13) . . . . ?
C5 O2 C6 C7 -168.68(12) . . . . ?
C6 O2 C5 K1 -128.05(13) . . . . ?
C6 O2 C5 C4 175.32(12) . . . . ?
C7 N2 C8 C9 118.17(14) . . . . ?
C7 N2 C14 K1 -91.48(11) . . . . ?
C7 N2 C14 S3 161.14(10) . . . . ?
C7 N2 C14 S4 -20.58(18) . . . . ?
C8 N2 C7 C6 -75.44(16) . . . . ?
C8 N2 C14 K1 104.05(12) . . . . ?
C8 N2 C14 S3 -3.33(18) . . . . ?
C8 N2 C14 S4 174.95(10) . . . . ?
C9 O3 C10 C11 -170.55(13) . . . . ?
C10 O3 C9 C8 -143.82(13) . . . . ?
C11 O4 C12 C13 -177.86(12) . . . . ?
C12 O4 C11 C10 177.62(12) . . . . ?
C13 N1 C2 C3 -95.76(16) . . . . ?
C13 N1 C1 S1 -179.86(11) . . . . ?
C13 N1 C1 S2 1.87(19) . . . . ?
C1 N1 C2 C3 87.71(17) . . . . ?
C1 N1 C13 C12 -82.87(17) . . . . ?
C14 N2 C7 C6 119.05(15) . . . . ?
C14 N2 C8 C9 -76.31(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-12-02
_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_e62vb
_database_code_depnum_ccdc_archive 'CCDC 1944871'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C64 H128 N8 O24 Rb8 S16)'
_chemical_formula_sum            'C16 H32 N2 O6 Rb2 S4'
_chemical_formula_weight         647.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N  O S Rb'
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                   13.2315(4)
_cell_length_b                   18.1852(6)
_cell_length_c                   10.9088(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.753(3)
_cell_angle_gamma                90
_cell_volume                     2600.87(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2415
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.3500
_cell_measurement_theta_min      2.9190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.180
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   34.00   1.0000    7.4900
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -38.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   74.00   1.0000    7.4900
omega____ theta____ kappa____ phi______ frames
    -       15.2374  178.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   78.00   1.0000    7.4900
omega____ theta____ kappa____ phi______ frames
    -       15.2374   19.0000  -30.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0468328000
_diffrn_orient_matrix_UB_12      -0.0195139000
_diffrn_orient_matrix_UB_13      -0.0061391000
_diffrn_orient_matrix_UB_21      -0.0005752000
_diffrn_orient_matrix_UB_22      0.0025481000
_diffrn_orient_matrix_UB_23      0.0647796000
_diffrn_orient_matrix_UB_31      -0.0270818000
_diffrn_orient_matrix_UB_32      0.0336775000
_diffrn_orient_matrix_UB_33      -0.0084603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2531
_reflns_number_total             2996
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.539
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.040
_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)+(0.0190P)²+1.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.5000 0.22264(2) 0.7500 0.01313(9) Uani 1 2 d S T P . .
Rb2 Rb 0.5000 0.45339(2) 0.7500 0.01400(9) Uani 1 2 d S T P . .
S1 S 0.77650(5) 0.13382(4) 0.29249(6) 0.01580(15) Uani 1 1 d . . . . .
S2 S 0.88298(5) 0.05685(4) 0.51473(6) 0.01634(15) Uani 1 1 d . . . . .
O2 O 0.34292(12) 0.10984(9) 0.68106(14) 0.0123(4) Uani 1 1 d . . . . .
O1 O 0.50445(12) 0.12644(9) 0.53095(14) 0.0130(4) Uani 1 1 d . . . . .
O3 O 0.53989(14) 0.32388(11) 0.94296(17) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.72684(15) 0.14849(10) 0.52038(18) 0.0124(4) Uani 1 1 d . . . . .
C6 C 0.2967(2) 0.08089(14) 0.7827(2) 0.0146(5) Uani 1 1 d . . . . .
C1 C 0.78937(18) 0.11607(13) 0.4477(2) 0.0118(5) Uani 1 1 d . . . . .
C7 C 0.74899(19) 0.14577(13) 0.6560(2) 0.0145(5) Uani 1 1 d . . . . .
H7A H 0.7241 0.1908 0.6892 0.017 Uiso 1 1 calc R . . . .
H7B H 0.8224 0.1447 0.6788 0.017 Uiso 1 1 calc R . . . .
C3 C 0.54427(18) 0.15617(14) 0.4264(2) 0.0134(5) Uani 1 1 d . . . . .
H3A H 0.4951 0.1898 0.3827 0.016 Uiso 1 1 calc R . . . .
H3B H 0.5563 0.1168 0.3701 0.016 Uiso 1 1 calc R . . . .
C2 C 0.64262(18) 0.19623(13) 0.4674(2) 0.0139(5) Uani 1 1 d . . . . .
H2A H 0.6630 0.2220 0.3969 0.017 Uiso 1 1 calc R . . . .
H2B H 0.6306 0.2328 0.5285 0.017 Uiso 1 1 calc R . . . .
C5 C 0.3748(2) 0.05329(15) 0.6051(2) 0.0163(6) Uani 1 1 d . . . . .
C4 C 0.41225(19) 0.08671(14) 0.4942(2) 0.0163(6) Uani 1 1 d . . . . .
H4A H 0.4244 0.0483 0.4363 0.020 Uiso 1 1 calc R . . . .
H4B H 0.3608 0.1197 0.4531 0.020 Uiso 1 1 calc R . . . .
C8 C 0.6358(2) 0.33187(16) 1.0183(3) 0.0258(7) Uani 1 1 d . . . . .
H8A H 0.6342 0.3067 1.0954 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.6495 0.3831 1.0338 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.6885 0.3112 0.9764 0.039 Uiso 1 1 calc GR . . . .
H5A H 0.4275(19) 0.0250(13) 0.653(2) 0.008(6) Uiso 1 1 d . . . . .
H5B H 0.3205(19) 0.0209(13) 0.579(2) 0.010(6) Uiso 1 1 d . . . . .
H6A H 0.2474(19) 0.0439(13) 0.753(2) 0.010(6) Uiso 1 1 d . . . . .
H6B H 0.347(2) 0.0549(14) 0.841(2) 0.020(7) Uiso 1 1 d . . . . .
H3 H 0.502(3) 0.3508(18) 0.970(3) 0.045(11) 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
Rb1 Rb2 4.1962(5) . ?
Rb1 O2 2.9447(16) . ?
Rb1 O2 2.9447(16) 2_656 ?
Rb1 O1 2.9685(16) 2_656 ?
Rb1 O1 2.9685(16) . ?
Rb1 O3 2.7927(19) . ?
Rb1 O3 2.7928(19) 2_656 ?
Rb1 C5 3.745(3) . ?
Rb1 C5 3.745(3) 2_656 ?
Rb2 S1 3.4417(6) 8_456 ?
Rb2 S1 3.4417(6) 7_656 ?
Rb2 S2 3.4610(6) 8_456 ?
Rb2 S2 3.3841(7) 4_656 ?
Rb2 S2 3.4610(6) 7_656 ?
Rb2 S2 3.3841(7) 3_455 ?
Rb2 O3 3.155(2) . ?
Rb2 O3 3.155(2) 2_656 ?
Rb2 H3 3.04(3) . ?
S1 Rb2 3.4417(6) 7_656 ?
S1 C1 1.709(2) . ?
S2 Rb2 3.4609(6) 7_656 ?
S2 Rb2 3.3841(7) 3_545 ?
S2 C1 1.728(2) . ?
O2 C6 1.437(3) . ?
O2 C5 1.420(3) . ?
O1 C3 1.426(3) . ?
O1 C4 1.428(3) . ?
O3 C8 1.423(3) . ?
O3 H3 0.79(3) . ?
N1 C1 1.356(3) . ?
N1 C7 1.470(3) . ?
N1 C2 1.468(3) . ?
C6 C7 1.521(3) 2_656 ?
C6 H6A 0.96(2) . ?
C6 H6B 0.98(3) . ?
C7 C6 1.521(3) 2_656 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.506(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 C4 1.497(3) . ?
C5 H5A 0.96(2) . ?
C5 H5B 0.94(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
O2 Rb1 Rb2 134.15(3) 2_656 . ?
O2 Rb1 Rb2 134.15(3) . . ?
O2 Rb1 O2 91.69(6) . 2_656 ?
O2 Rb1 O1 72.85(4) 2_656 . ?
O2 Rb1 O1 58.25(4) 2_656 2_656 ?
O2 Rb1 O1 58.25(4) . . ?
O2 Rb1 O1 72.85(4) . 2_656 ?
O2 Rb1 C5 77.98(6) . 2_656 ?
O2 Rb1 C5 20.34(5) . . ?
O2 Rb1 C5 20.34(5) 2_656 2_656 ?
O2 Rb1 C5 77.98(6) 2_656 . ?
O1 Rb1 Rb2 126.11(3) . . ?
O1 Rb1 Rb2 126.11(3) 2_656 . ?
O1 Rb1 O1 107.78(6) 2_656 . ?
O1 Rb1 C5 78.42(5) . 2_656 ?
O1 Rb1 C5 39.76(5) . . ?
O1 Rb1 C5 39.76(5) 2_656 2_656 ?
O1 Rb1 C5 78.42(5) 2_656 . ?
O3 Rb1 Rb2 48.76(4) 2_656 . ?
O3 Rb1 Rb2 48.76(4) . . ?
O3 Rb1 O2 134.98(5) 2_656 2_656 ?
O3 Rb1 O2 134.98(5) . . ?
O3 Rb1 O2 102.22(5) . 2_656 ?
O3 Rb1 O2 102.22(5) 2_656 . ?
O3 Rb1 O1 166.66(5) 2_656 2_656 ?
O3 Rb1 O1 166.66(5) . . ?
O3 Rb1 O1 78.70(5) 2_656 . ?
O3 Rb1 O1 78.70(5) . 2_656 ?
O3 Rb1 O3 97.52(8) . 2_656 ?
O3 Rb1 C5 152.64(5) 2_656 2_656 ?
O3 Rb1 C5 101.32(6) . 2_656 ?
O3 Rb1 C5 152.64(6) . . ?
O3 Rb1 C5 101.32(6) 2_656 . ?
C5 Rb1 Rb2 145.33(5) . . ?
C5 Rb1 Rb2 145.33(5) 2_656 . ?
C5 Rb1 C5 69.34(9) 2_656 . ?
Rb1 Rb2 H3 52.1(6) . . ?
S1 Rb2 Rb1 62.562(12) 7_656 . ?
S1 Rb2 Rb1 62.562(12) 8_456 . ?
S1 Rb2 S1 125.12(2) 8_456 7_656 ?
S1 Rb2 S2 51.214(15) 7_656 7_656 ?
S1 Rb2 S2 51.214(15) 8_456 8_456 ?
S1 Rb2 S2 125.228(16) 7_656 8_456 ?
S1 Rb2 S2 125.228(16) 8_456 7_656 ?
S1 Rb2 H3 61.7(7) 8_456 . ?
S1 Rb2 H3 84.8(7) 7_656 . ?
S2 Rb2 Rb1 86.916(12) 7_656 . ?
S2 Rb2 Rb1 86.916(12) 8_456 . ?
S2 Rb2 Rb1 123.777(12) 4_656 . ?
S2 Rb2 Rb1 123.777(13) 3_455 . ?
S2 Rb2 S1 92.567(15) 3_455 8_456 ?
S2 Rb2 S1 117.878(15) 3_455 7_656 ?
S2 Rb2 S1 117.878(15) 4_656 8_456 ?
S2 Rb2 S1 92.567(15) 4_656 7_656 ?
S2 Rb2 S2 66.889(18) 3_455 7_656 ?
S2 Rb2 S2 173.83(2) 7_656 8_456 ?
S2 Rb2 S2 116.893(17) 3_455 8_456 ?
S2 Rb2 S2 116.893(17) 4_656 7_656 ?
S2 Rb2 S2 112.45(3) 4_656 3_455 ?
S2 Rb2 S2 66.889(18) 4_656 8_456 ?
S2 Rb2 H3 77.7(6) 4_656 . ?
S2 Rb2 H3 132.1(6) 7_656 . ?
S2 Rb2 H3 153.5(7) 3_455 . ?
S2 Rb2 H3 42.6(6) 8_456 . ?
O3 Rb2 Rb1 41.72(3) 2_656 . ?
O3 Rb2 Rb1 41.72(3) . . ?
O3 Rb2 S1 68.63(4) 2_656 7_656 ?
O3 Rb2 S1 68.63(4) . 8_456 ?
O3 Rb2 S1 71.12(4) . 7_656 ?
O3 Rb2 S1 71.13(4) 2_656 8_456 ?
O3 Rb2 S2 159.91(4) . 3_455 ?
O3 Rb2 S2 57.08(4) 2_656 7_656 ?
O3 Rb2 S2 57.08(4) . 8_456 ?
O3 Rb2 S2 83.73(4) . 4_656 ?
O3 Rb2 S2 117.59(4) 2_656 8_456 ?
O3 Rb2 S2 83.73(3) 2_656 3_455 ?
O3 Rb2 S2 117.59(4) . 7_656 ?
O3 Rb2 S2 159.91(4) 2_656 4_656 ?
O3 Rb2 O3 83.44(7) 2_656 . ?
O3 Rb2 H3 93.0(6) 2_656 . ?
O3 Rb2 H3 14.5(6) . . ?
C1 S1 Rb2 94.23(8) . 7_656 ?
Rb2 S2 Rb2 113.110(18) 3_545 7_656 ?
C1 S2 Rb2 153.67(8) . 3_545 ?
C1 S2 Rb2 93.21(8) . 7_656 ?
C6 O2 Rb1 114.66(13) . . ?
C5 O2 Rb1 113.51(13) . . ?
C5 O2 C6 112.05(18) . . ?
C3 O1 Rb1 118.04(13) . . ?
C3 O1 C4 111.16(17) . . ?
C4 O1 Rb1 114.54(12) . . ?
Rb1 O3 Rb2 89.52(5) . . ?
Rb1 O3 H3 129(3) . . ?
Rb2 O3 H3 74(2) . . ?
C8 O3 Rb1 124.44(16) . . ?
C8 O3 Rb2 111.39(15) . . ?
C8 O3 H3 106(3) . . ?
C1 N1 C7 121.3(2) . . ?
C1 N1 C2 121.2(2) . . ?
C2 N1 C7 116.99(18) . . ?
O2 C6 C7 106.89(19) . 2_656 ?
O2 C6 H6A 109.5(14) . . ?
O2 C6 H6B 110.6(15) . . ?
C7 C6 H6A 113.6(14) 2_656 . ?
C7 C6 H6B 111.5(15) 2_656 . ?
H6A C6 H6B 105(2) . . ?
S1 C1 S2 120.48(14) . . ?
N1 C1 S1 120.68(18) . . ?
N1 C1 S2 118.84(18) . . ?
N1 C7 C6 115.5(2) . 2_656 ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 2_656 . ?
C6 C7 H7B 108.4 2_656 . ?
H7A C7 H7B 107.5 . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
O1 C3 C2 110.09(19) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
N1 C2 C3 114.23(19) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
Rb1 C5 H5A 87.9(14) . . ?
Rb1 C5 H5B 156.4(14) . . ?
O2 C5 Rb1 46.14(10) . . ?
O2 C5 C4 109.5(2) . . ?
O2 C5 H5A 108.8(14) . . ?
O2 C5 H5B 110.7(14) . . ?
C4 C5 Rb1 80.29(14) . . ?
C4 C5 H5A 111.1(14) . . ?
C4 C5 H5B 109.5(14) . . ?
H5A C5 H5B 107.2(19) . . ?
O1 C4 C5 110.0(2) . . ?
O1 C4 H4A 109.7 . . ?
O1 C4 H4B 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 O2 C6 C7 57.7(2) . . . 2_656 ?
Rb1 O2 C5 C4 -53.9(2) . . . . ?
Rb1 O1 C3 C2 46.0(2) . . . . ?
Rb1 O1 C4 C5 -45.6(2) . . . . ?
Rb1 C5 C4 O1 31.51(16) . . . . ?
Rb2 S1 C1 S2 -9.56(15) 7_656 . . . ?
Rb2 S1 C1 N1 170.03(18) 7_656 . . . ?
Rb2 S2 C1 S1 -169.56(7) 3_545 . . . ?
Rb2 S2 C1 S1 9.50(14) 7_656 . . . ?
Rb2 S2 C1 N1 10.8(3) 3_545 . . . ?
Rb2 S2 C1 N1 -170.10(18) 7_656 . . . ?
O2 C5 C4 O1 67.8(3) . . . . ?
O1 C3 C2 N1 66.8(2) . . . . ?
C6 O2 C5 Rb1 -131.9(2) . . . . ?
C6 O2 C5 C4 174.2(2) . . . . ?
C1 N1 C7 C6 -90.4(3) . . . 2_656 ?
C1 N1 C2 C3 88.1(3) . . . . ?
C7 N1 C1 S1 -167.70(17) . . . . ?
C7 N1 C1 S2 11.9(3) . . . . ?
C7 N1 C2 C3 -100.2(2) . . . . ?
C3 O1 C4 C5 177.4(2) . . . . ?
C2 N1 C1 S1 3.6(3) . . . . ?
C2 N1 C1 S2 -176.76(16) . . . . ?
C2 N1 C7 C6 97.9(2) . . . 2_656 ?
C5 O2 C6 C7 -171.0(2) . . . 2_656 ?
C4 O1 C3 C2 -178.69(19) . . . . ?

_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_e59vb
_database_code_depnum_ccdc_archive 'CCDC 1944875'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-01-19
_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         'C13 H25 N2 O4 Rb S2'
_chemical_formula_sum            'C13 H25 N2 O4 Rb S2'
_chemical_formula_weight         422.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Rb'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5349(6)
_cell_length_b                   10.0169(9)
_cell_length_c                   11.8510(7)
_cell_angle_alpha                101.882(7)
_cell_angle_beta                 101.773(6)
_cell_angle_gamma                107.864(7)
_cell_volume                     904.01(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      28.6570
_cell_measurement_theta_min      2.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7505
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.053
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   28.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   53.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -99.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   17.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000 -150.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   65.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   57.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   62.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00  -52.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  141.0000   -0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -76.00  -51.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  -77.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0204814000
_diffrn_orient_matrix_UB_12      0.0154691000
_diffrn_orient_matrix_UB_13      -0.0557744000
_diffrn_orient_matrix_UB_21      0.0249581000
_diffrn_orient_matrix_UB_22      0.0751937000
_diffrn_orient_matrix_UB_23      0.0309387000
_diffrn_orient_matrix_UB_31      0.0852360000
_diffrn_orient_matrix_UB_32      0.0119447000
_diffrn_orient_matrix_UB_33      -0.0028757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3484
_reflns_number_total             4110
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.544
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.054
_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)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11B,H11A), C12(H12A,H12B)
;
_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 0.74792(3) 0.97797(3) 0.54146(2) 0.01559(8) Uani 1 1 d . . . . .
S1 S 0.34671(8) 0.70668(8) 0.42717(6) 0.01662(15) Uani 1 1 d . . . . .
S2 S 0.46994(8) 0.89119(7) 0.26898(5) 0.01489(15) Uani 1 1 d . . . . .
O1 O 0.4104(2) 0.3317(2) 0.15946(15) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.7301(2) 0.3492(2) 0.11245(14) 0.0161(4) Uani 1 1 d . . . . .
O3 O 0.9350(2) 0.76044(19) 0.45672(15) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.9931(2) 0.8994(2) 0.70633(15) 0.0162(4) Uani 1 1 d . . . . .
N1 N 0.3192(2) 0.5996(2) 0.19534(18) 0.0126(5) Uani 1 1 d . . . . .
N2 N 0.9964(3) 0.8102(2) 0.23266(18) 0.0169(5) Uani 1 1 d . . . . .
H2 H 1.0476 0.7391 0.2050 0.020 Uiso 1 1 calc R . . . .
C1 C 0.3748(3) 0.7226(3) 0.2902(2) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.2207(3) 0.4546(3) 0.2026(2) 0.0153(6) Uani 1 1 d . . . . .
H2A H 0.1443 0.3960 0.1233 0.018 Uiso 1 1 calc R . . . .
H2B H 0.1499 0.4663 0.2556 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3302(3) 0.3719(3) 0.2481(2) 0.0167(6) Uani 1 1 d . . . . .
H3A H 0.4168 0.4334 0.3230 0.020 Uiso 1 1 calc R . . . .
H3B H 0.2590 0.2850 0.2630 0.020 Uiso 1 1 calc R . . . .
C4 C 0.5033(3) 0.2413(3) 0.1908(2) 0.0181(6) Uani 1 1 d . . . . .
H4A H 0.4250 0.1491 0.1932 0.022 Uiso 1 1 calc R . . . .
H4B H 0.5863 0.2899 0.2695 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5937(3) 0.2145(3) 0.0969(2) 0.0173(6) Uani 1 1 d . . . . .
H5A H 0.6398 0.1388 0.1061 0.021 Uiso 1 1 calc R . . . .
H5B H 0.5138 0.1824 0.0170 0.021 Uiso 1 1 calc R . . . .
C6 C 0.7739(3) 0.3609(3) 0.0044(2) 0.0173(6) Uani 1 1 d . . . . .
H6A H 0.7815 0.2694 -0.0358 0.021 Uiso 1 1 calc R . . . .
H6B H 0.8858 0.4374 0.0242 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3580(3) 0.6042(3) 0.0808(2) 0.0146(6) Uani 1 1 d . . . . .
H7A H 0.3611 0.5102 0.0419 0.018 Uiso 1 1 calc R . . . .
H7B H 0.4709 0.6778 0.0968 0.018 Uiso 1 1 calc R . . . .
C8 C 0.8300(3) 0.7246(3) 0.2440(2) 0.0183(6) Uani 1 1 d . . . . .
H8A H 0.7631 0.6506 0.1682 0.022 Uiso 1 1 calc R . . . .
H8B H 0.7674 0.7886 0.2616 0.022 Uiso 1 1 calc R . . . .
C9 C 0.8508(3) 0.6518(3) 0.3417(2) 0.0192(6) Uani 1 1 d . . . . .
H9A H 0.7390 0.5889 0.3418 0.023 Uiso 1 1 calc R . . . .
H9B H 0.9184 0.5914 0.3267 0.023 Uiso 1 1 calc R . . . .
C10 C 0.9603(3) 0.6907(3) 0.5485(2) 0.0195(6) Uani 1 1 d . . . . .
H10A H 1.0130 0.6204 0.5248 0.023 Uiso 1 1 calc R . . . .
H10B H 0.8498 0.6377 0.5577 0.023 Uiso 1 1 calc R . . . .
C11 C 1.0721(3) 0.7990(3) 0.6663(2) 0.0169(6) Uani 1 1 d . . . . .
H11B H 1.0914 0.7477 0.7258 0.020 Uiso 1 1 calc R . . . .
H11A H 1.1827 0.8524 0.6576 0.020 Uiso 1 1 calc R . . . .
C12 C 1.0875(3) 0.9930(3) 0.8252(2) 0.0195(6) Uani 1 1 d . . . . .
H12A H 1.2073 1.0383 0.8293 0.023 Uiso 1 1 calc R . . . .
H12B H 1.0809 0.9360 0.8822 0.023 Uiso 1 1 calc R . . . .
C13 C 0.9866(4) 0.8897(3) 0.1427(2) 0.0209(6) Uani 1 1 d . . . . .
H13A H 1.101(3) 0.936(3) 0.140(2) 0.013(7) Uiso 1 1 d . . . . .
H13B H 0.920(3) 0.830(3) 0.066(2) 0.023(8) 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
Rb1 Rb1 4.3240(6) 2_676 ?
Rb1 Rb1 4.5183(6) 2_776 ?
Rb1 S1 3.4392(8) . ?
Rb1 S1 3.4601(8) 2_676 ?
Rb1 S2 3.3562(7) . ?
Rb1 S2 3.4941(7) 2_676 ?
Rb1 O3 3.1293(18) 2_776 ?
Rb1 O3 3.1928(17) . ?
Rb1 O4 2.9653(17) . ?
Rb1 N2 2.978(2) 2_776 ?
Rb1 C1 3.681(2) . ?
Rb1 C13 3.681(3) 2_776 ?
S1 Rb1 3.4601(8) 2_676 ?
S1 C1 1.720(2) . ?
S2 Rb1 3.4941(7) 2_676 ?
S2 C1 1.730(3) . ?
O1 C3 1.422(3) . ?
O1 C4 1.430(3) . ?
O2 C5 1.434(3) . ?
O2 C6 1.422(3) . ?
O3 Rb1 3.1293(18) 2_776 ?
O3 C9 1.439(3) . ?
O3 C10 1.424(3) . ?
O4 C11 1.429(3) . ?
O4 C12 1.429(3) . ?
N1 C1 1.364(3) . ?
N1 C2 1.469(3) . ?
N1 C7 1.468(3) . ?
N2 Rb1 2.978(2) 2_776 ?
N2 H2 0.9800 . ?
N2 C8 1.466(3) . ?
N2 C13 1.460(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.503(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.528(3) 2_665 ?
C7 C6 1.528(3) 2_665 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.498(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.495(3) . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.514(4) 2_776 ?
C13 Rb1 3.682(3) 2_776 ?
C13 C12 1.514(4) 2_776 ?
C13 H13A 0.95(2) . ?
C13 H13B 0.93(3) . ?

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
Rb1 Rb1 Rb1 149.691(13) 2_676 2_776 ?
S1 Rb1 Rb1 114.126(15) 2_676 2_776 ?
S1 Rb1 Rb1 132.392(15) . 2_776 ?
S1 Rb1 Rb1 51.407(14) . 2_676 ?
S1 Rb1 Rb1 50.975(14) 2_676 2_676 ?
S1 Rb1 S1 102.382(18) . 2_676 ?
S1 Rb1 S2 79.123(17) . 2_676 ?
S1 Rb1 S2 51.336(17) 2_676 2_676 ?
S1 Rb1 C1 100.32(4) 2_676 . ?
S1 Rb1 C1 27.69(4) . . ?
S1 Rb1 C13 126.01(5) . 2_776 ?
S1 Rb1 C13 90.94(5) 2_676 2_776 ?
S2 Rb1 Rb1 52.293(13) . 2_676 ?
S2 Rb1 Rb1 49.457(13) 2_676 2_676 ?
S2 Rb1 Rb1 148.026(15) 2_676 2_776 ?
S2 Rb1 Rb1 103.245(15) . 2_776 ?
S2 Rb1 S1 52.613(18) . . ?
S2 Rb1 S1 80.746(19) . 2_676 ?
S2 Rb1 S2 101.750(16) . 2_676 ?
S2 Rb1 C1 98.86(4) 2_676 . ?
S2 Rb1 C1 27.98(4) . . ?
S2 Rb1 C13 69.36(5) 2_676 2_776 ?
S2 Rb1 C13 170.58(5) . 2_776 ?
O3 Rb1 Rb1 43.82(3) . 2_776 ?
O3 Rb1 Rb1 117.24(3) 2_776 2_676 ?
O3 Rb1 Rb1 44.95(3) 2_776 2_776 ?
O3 Rb1 Rb1 140.64(3) . 2_676 ?
O3 Rb1 S1 156.09(4) . 2_676 ?
O3 Rb1 S1 93.00(3) . . ?
O3 Rb1 S1 156.95(3) 2_776 . ?
O3 Rb1 S1 69.96(3) 2_776 2_676 ?
O3 Rb1 S2 104.34(3) 2_776 . ?
O3 Rb1 S2 94.68(3) . . ?
O3 Rb1 S2 109.18(3) 2_776 2_676 ?
O3 Rb1 S2 151.45(3) . 2_676 ?
O3 Rb1 O3 88.77(5) 2_776 . ?
O3 Rb1 C1 130.15(5) 2_776 . ?
O3 Rb1 C1 84.84(5) . . ?
O3 Rb1 C13 76.64(6) 2_776 2_776 ?
O3 Rb1 C13 94.71(5) . 2_776 ?
O4 Rb1 Rb1 64.06(3) . 2_776 ?
O4 Rb1 Rb1 146.23(3) . 2_676 ?
O4 Rb1 S1 112.72(4) . . ?
O4 Rb1 S1 130.92(4) . 2_676 ?
O4 Rb1 S2 102.29(3) . 2_676 ?
O4 Rb1 S2 148.15(4) . . ?
O4 Rb1 O3 55.33(4) . . ?
O4 Rb1 O3 87.06(5) . 2_776 ?
O4 Rb1 N2 56.60(6) . 2_776 ?
O4 Rb1 C1 126.60(5) . . ?
O4 Rb1 C13 40.67(6) . 2_776 ?
N2 Rb1 Rb1 115.47(4) 2_776 2_676 ?
N2 Rb1 Rb1 77.67(4) 2_776 2_776 ?
N2 Rb1 S1 143.70(4) 2_776 . ?
N2 Rb1 S1 74.71(4) 2_776 2_676 ?
N2 Rb1 S2 71.04(4) 2_776 2_676 ?
N2 Rb1 S2 153.16(5) 2_776 . ?
N2 Rb1 O3 57.07(5) 2_776 2_776 ?
N2 Rb1 O3 103.33(5) 2_776 . ?
N2 Rb1 C1 169.81(6) 2_776 . ?
N2 Rb1 C13 22.27(6) 2_776 2_776 ?
C1 Rb1 Rb1 55.88(4) . 2_676 ?
C1 Rb1 Rb1 112.52(4) . 2_776 ?
C1 Rb1 C13 153.11(6) . 2_776 ?
C13 Rb1 Rb1 118.74(5) 2_776 2_676 ?
C13 Rb1 Rb1 84.14(5) 2_776 2_776 ?
Rb1 S1 Rb1 77.618(17) . 2_676 ?
C1 S1 Rb1 87.39(9) . 2_676 ?
C1 S1 Rb1 83.99(8) . . ?
Rb1 S2 Rb1 78.250(16) . 2_676 ?
C1 S2 Rb1 86.49(8) . . ?
C1 S2 Rb1 86.15(8) . 2_676 ?
C3 O1 C4 111.93(19) . . ?
C6 O2 C5 113.15(19) . . ?
Rb1 O3 Rb1 91.23(5) 2_776 . ?
C9 O3 Rb1 117.30(13) . . ?
C9 O3 Rb1 114.24(14) . 2_776 ?
C10 O3 Rb1 106.55(14) . . ?
C10 O3 Rb1 116.68(14) . 2_776 ?
C10 O3 C9 109.77(19) . . ?
C11 O4 Rb1 123.64(13) . . ?
C11 O4 C12 111.44(18) . . ?
C12 O4 Rb1 121.58(15) . . ?
C1 N1 C2 122.1(2) . . ?
C1 N1 C7 121.8(2) . . ?
C7 N1 C2 116.1(2) . . ?
Rb1 N2 H2 105.9 2_776 . ?
C8 N2 Rb1 116.24(15) . 2_776 ?
C8 N2 H2 105.9 . . ?
C13 N2 Rb1 107.11(16) . 2_776 ?
C13 N2 H2 105.9 . . ?
C13 N2 C8 114.9(2) . . ?
S1 C1 Rb1 68.32(8) . . ?
S1 C1 S2 121.67(15) . . ?
S2 C1 Rb1 65.53(8) . . ?
N1 C1 Rb1 144.15(15) . . ?
N1 C1 S1 119.4(2) . . ?
N1 C1 S2 118.92(18) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C3 114.33(19) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
O1 C3 C2 108.6(2) . . ?
O1 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O1 C4 H4A 110.1 . . ?
O1 C4 H4B 110.1 . . ?
O1 C4 C5 107.8(2) . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
O2 C5 C4 107.9(2) . . ?
O2 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
O2 C6 H6A 109.2 . . ?
O2 C6 H6B 109.2 . . ?
O2 C6 C7 111.98(19) . 2_665 ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 2_665 . ?
C7 C6 H6B 109.2 2_665 . ?
N1 C7 C6 112.50(19) . 2_665 ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 2_665 . ?
C6 C7 H7B 109.1 2_665 . ?
H7A C7 H7B 107.8 . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
N2 C8 C9 111.7(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
O3 C9 C8 110.1(2) . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O3 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
O3 C10 C11 111.6(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
O4 C11 C10 110.4(2) . . ?
O4 C11 H11B 109.6 . . ?
O4 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
H11B C11 H11A 108.1 . . ?
O4 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
O4 C12 C13 109.6(2) . 2_776 ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 2_776 . ?
C13 C12 H12B 109.8 2_776 . ?
Rb1 C13 H13A 74.8(14) 2_776 . ?
Rb1 C13 H13B 163.1(17) 2_776 . ?
N2 C13 Rb1 50.63(12) . 2_776 ?
N2 C13 C12 112.1(2) . 2_776 ?
N2 C13 H13A 107.2(15) . . ?
N2 C13 H13B 113.7(18) . . ?
C12 C13 Rb1 87.05(14) 2_776 2_776 ?
C12 C13 H13A 108.2(16) 2_776 . ?
C12 C13 H13B 106.8(16) 2_776 . ?
H13A C13 H13B 109(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
Rb1 S1 C1 Rb1 77.817(18) 2_676 . . . ?
Rb1 S1 C1 S2 38.09(13) 2_676 . . . ?
Rb1 S1 C1 S2 -39.73(13) . . . . ?
Rb1 S1 C1 N1 -141.18(18) 2_676 . . . ?
Rb1 S1 C1 N1 141.00(19) . . . . ?
Rb1 S2 C1 Rb1 -78.442(16) 2_676 . . . ?
Rb1 S2 C1 S1 40.74(13) . . . . ?
Rb1 S2 C1 S1 -37.70(13) 2_676 . . . ?
Rb1 S2 C1 N1 -139.99(18) . . . . ?
Rb1 S2 C1 N1 141.57(18) 2_676 . . . ?
Rb1 O3 C9 C8 60.5(2) . . . . ?
Rb1 O3 C9 C8 -44.5(2) 2_776 . . . ?
Rb1 O3 C10 C11 38.8(2) 2_776 . . . ?
Rb1 O3 C10 C11 -61.2(2) . . . . ?
Rb1 O4 C11 C10 -27.3(3) . . . . ?
Rb1 O4 C12 C13 12.3(3) . . . 2_776 ?
Rb1 N2 C8 C9 -51.3(2) 2_776 . . . ?
Rb1 N2 C13 C12 -66.1(2) 2_776 . . 2_776 ?
O1 C4 C5 O2 70.7(2) . . . . ?
O3 C10 C11 O4 62.0(3) . . . . ?
N1 C2 C3 O1 -68.8(3) . . . . ?
N2 C8 C9 O3 64.6(3) . . . . ?
C1 N1 C2 C3 -88.6(3) . . . . ?
C1 N1 C7 C6 -86.9(3) . . . 2_665 ?
C2 N1 C1 Rb1 99.3(3) . . . . ?
C2 N1 C1 S1 6.1(3) . . . . ?
C2 N1 C1 S2 -173.22(16) . . . . ?
C2 N1 C7 C6 94.5(3) . . . 2_665 ?
C3 O1 C4 C5 -175.8(2) . . . . ?
C4 O1 C3 C2 -174.51(19) . . . . ?
C5 O2 C6 C7 75.9(3) . . . 2_665 ?
C6 O2 C5 C4 -153.1(2) . . . . ?
C7 N1 C1 Rb1 -79.2(3) . . . . ?
C7 N1 C1 S1 -172.43(17) . . . . ?
C7 N1 C1 S2 8.3(3) . . . . ?
C7 N1 C2 C3 89.9(3) . . . . ?
C8 N2 C13 Rb1 130.7(2) . . . 2_776 ?
C8 N2 C13 C12 64.6(3) . . . 2_776 ?
C9 O3 C10 C11 170.8(2) . . . . ?
C10 O3 C9 C8 -177.8(2) . . . . ?
C11 O4 C12 C13 172.4(2) . . . 2_776 ?
C12 O4 C11 C10 173.1(2) . . . . ?
C13 N2 C8 C9 -177.4(2) . . . . ?

_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_48vbarbm
_database_code_depnum_ccdc_archive 'CCDC 1944874'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H16 N, C7 H12 N O2 S2'
_chemical_formula_sum            'C13 H28 N2 O2 S2'
_chemical_formula_weight         308.49
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.218(2)
_cell_length_b                   9.960(2)
_cell_length_c                   11.516(2)
_cell_angle_alpha                107.997(3)
_cell_angle_beta                 97.814(4)
_cell_angle_gamma                112.553(3)
_cell_volume                     888.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    911
_cell_measurement_temperature    295.15(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.498
_diffrn_reflns_theta_max         23.498
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                2238
_reflns_number_total             2628
_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 v6.02A (Bruker, 2001)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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    'ShelXS-1986 (Sheldrick, 2008)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.056
_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)+(0.0638P)²+0.6642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
H2 H 0.184(4) 0.859(4) 0.497(4) 0.075(11) Uiso 1 1 d . . . . .
S1 S 0.93061(12) 0.57964(10) 0.25364(8) 0.0562(3) Uani 1 1 d . . . . .
S2 S 1.20031(12) 0.90573(11) 0.33001(8) 0.0633(3) Uani 1 1 d . . . . .
O1 O 0.7101(2) 0.7120(3) -0.0604(2) 0.0544(6) Uani 1 1 d . . . . .
O2 O 1.3080(3) 0.9944(2) -0.0075(2) 0.0470(6) Uani 1 1 d . . . . .
N1 N 0.9989(3) 0.7277(3) 0.0970(2) 0.0385(6) Uani 1 1 d . . . . .
N2 N 0.1814(4) 0.8469(4) 0.5832(3) 0.0702(9) Uani 1 1 d . . . . .
C1 C 1.0387(4) 0.7349(4) 0.2167(3) 0.0430(7) Uani 1 1 d . . . . .
C2 C 0.8675(4) 0.5863(3) -0.0072(3) 0.0416(7) Uani 1 1 d . . . . .
H2A H 0.8582 0.4937 0.0088 0.050 Uiso 1 1 calc R . . . .
H2B H 0.8967 0.5773 -0.0861 0.050 Uiso 1 1 calc R . . . .
C3 C 0.7050(4) 0.5883(4) -0.0231(3) 0.0486(8) Uani 1 1 d . . . . .
H3A H 0.6208 0.4878 -0.0872 0.058 Uiso 1 1 calc R . . . .
H3B H 0.6773 0.6030 0.0568 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5628(4) 0.7262(4) -0.0698(4) 0.0519(9) Uani 1 1 d . . . . .
H4A H 0.5360 0.7396 0.0103 0.062 Uiso 1 1 calc R . . . .
H4B H 0.4735 0.6312 -0.1361 0.062 Uiso 1 1 calc R . . . .
C5 C 1.4150(4) 1.1346(4) 0.1008(3) 0.0475(8) Uani 1 1 d . . . . .
H5A H 1.5204 1.1353 0.1250 0.057 Uiso 1 1 calc R . . . .
H5B H 1.3691 1.1389 0.1720 0.057 Uiso 1 1 calc R . . . .
C6 C 1.2319(4) 0.8616(4) 0.0237(3) 0.0453(8) Uani 1 1 d . . . . .
H6A H 1.3086 0.8661 0.0930 0.054 Uiso 1 1 calc R . . . .
H6B H 1.2003 0.7648 -0.0496 0.054 Uiso 1 1 calc R . . . .
C7 C 1.0819(4) 0.8614(3) 0.0627(3) 0.0412(7) Uani 1 1 d . . . . .
H7A H 1.1143 0.9593 0.1350 0.049 Uiso 1 1 calc R . . . .
H7B H 1.0059 0.8570 -0.0071 0.049 Uiso 1 1 calc R . . . .
C8 C 0.3192(7) 0.9913(6) 0.6773(4) 0.1023(16) Uani 1 1 d . . . . .
H8A H 0.4205 0.9977 0.6585 0.123 Uiso 1 1 calc R . . . .
H8B H 0.3256 0.9890 0.7614 0.123 Uiso 1 1 calc R . . . .
C9 C 0.2994(9) 1.1393(6) 0.6765(5) 0.133(3) Uani 1 1 d . . . . .
H9A H 0.2994 1.1448 0.5948 0.200 Uiso 1 1 calc GR . . . .
H9B H 0.3888 1.2330 0.7416 0.200 Uiso 1 1 calc GR . . . .
H9C H 0.1976 1.1315 0.6928 0.200 Uiso 1 1 calc GR . . . .
C10 C 0.2162(6) 0.7034(5) 0.5758(5) 0.0900(14) Uani 1 1 d . . . . .
H10A H 0.2404 0.7044 0.6608 0.108 Uiso 1 1 calc R . . . .
H10B H 0.1177 0.6063 0.5232 0.108 Uiso 1 1 calc R . . . .
C11 C 0.3503(7) 0.7028(7) 0.5243(6) 0.1166(19) Uani 1 1 d . . . . .
H11A H 0.3281 0.7030 0.4405 0.175 Uiso 1 1 calc GR . . . .
H11B H 0.3623 0.6098 0.5196 0.175 Uiso 1 1 calc GR . . . .
H11C H 0.4499 0.7953 0.5787 0.175 Uiso 1 1 calc GR . . . .
C12 C 0.0106(6) 0.8080(6) 0.5913(4) 0.0844(13) Uani 1 1 d . . . . .
H12A H -0.0133 0.8935 0.5874 0.101 Uiso 1 1 calc R . . . .
H12B H -0.0648 0.7133 0.5171 0.101 Uiso 1 1 calc R . . . .
C13 C -0.0210(7) 0.7824(6) 0.7066(5) 0.1027(16) Uani 1 1 d . . . . .
H13A H -0.0116 0.6895 0.7061 0.154 Uiso 1 1 calc GR . . . .
H13B H -0.1296 0.7686 0.7078 0.154 Uiso 1 1 calc GR . . . .
H13C H 0.0577 0.8725 0.7810 0.154 Uiso 1 1 calc GR . . . .


_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
S1 C1 1.704(3) . ?
S2 C1 1.724(3) . ?
O1 C3 1.412(4) . ?
O1 C4 1.411(4) . ?
O2 C5 1.418(4) . ?
O2 C6 1.422(3) . ?
N1 C1 1.350(4) . ?
N1 C2 1.463(4) . ?
N1 C7 1.463(4) . ?
N2 C8 1.455(6) . ?
N2 C10 1.561(5) . ?
N2 C12 1.494(5) . ?
C2 C3 1.493(4) . ?
C4 C5 1.483(4) 2_775 ?
C5 C4 1.483(4) 2_775 ?
C6 C7 1.510(4) . ?
C8 C9 1.556(7) . ?
C10 C11 1.443(7) . ?
C12 C13 1.473(6) . ?

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
C4 O1 C3 113.0(2) . . ?
C5 O2 C6 113.1(2) . . ?
C1 N1 C2 122.3(2) . . ?
C1 N1 C7 122.4(2) . . ?
C7 N1 C2 115.3(2) . . ?
C8 N2 C10 108.9(4) . . ?
C8 N2 C12 120.2(4) . . ?
C12 N2 C10 109.2(3) . . ?
S1 C1 S2 121.52(18) . . ?
N1 C1 S1 120.5(2) . . ?
N1 C1 S2 117.9(2) . . ?
N1 C2 C3 113.1(2) . . ?
O1 C3 C2 110.1(2) . . ?
O1 C4 C5 108.6(2) . 2_775 ?
O2 C5 C4 109.2(3) . 2_775 ?
O2 C6 C7 109.8(2) . . ?
N1 C7 C6 112.3(2) . . ?
N2 C8 C9 110.7(4) . . ?
C11 C10 N2 113.9(4) . . ?
C13 C12 N2 115.2(4) . . ?

_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_e69vb
_database_code_depnum_ccdc_archive 'CCDC 1944876'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-02-16
_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         'C7 H12 N O2 S2, C6 H14 N O2, H2 O'
_chemical_formula_sum            'C13 H28 N2 O5 S2'
_chemical_formula_weight         356.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Li'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7711(4)
_cell_length_b                   9.8984(4)
_cell_length_c                   13.0562(5)
_cell_angle_alpha                68.661(4)
_cell_angle_beta                 76.137(4)
_cell_angle_gamma                76.487(4)
_cell_volume                     896.21(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8804
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5090
_cell_measurement_theta_min      3.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.677
_diffrn_reflns_theta_min         3.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   22.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000   90.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -57.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -19.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   57.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   91.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 20 omega   91.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   92.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 23 omega   22.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 24 omega   22.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 25 omega  -32.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -38.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 26 omega   11.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   19.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 27 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 28 omega   22.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 29 omega   76.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 30 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 31 omega   83.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 33 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 34 omega   76.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 36 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 37 omega   92.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 38 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 39 omega   92.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 40 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 41 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   20.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   38.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 43 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 45 omega    1.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -99.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
 46 omega   12.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 47 omega   92.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 48 omega   83.00  166.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006082000
_diffrn_orient_matrix_UB_12      0.1379595000
_diffrn_orient_matrix_UB_13      -0.1046328000
_diffrn_orient_matrix_UB_21      -0.1842048000
_diffrn_orient_matrix_UB_22      0.0676681000
_diffrn_orient_matrix_UB_23      0.0518349000
_diffrn_orient_matrix_UB_31      0.0942638000
_diffrn_orient_matrix_UB_32      0.0711361000
_diffrn_orient_matrix_UB_33      0.0537985000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3293
_reflns_number_total             3503
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.545
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.256
_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)+(0.0400P)²+4.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), N2(H2C,H2D)
;
_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
C1 C 0.5379(6) 0.0306(5) 0.1900(4) 0.0250(9) Uani 1 1 d . . . . .
C2 C 0.8020(7) 0.1395(6) 0.0704(4) 0.0360(12) Uani 1 1 d . . . . .
H2A H 0.8289 0.1911 -0.0090 0.043 Uiso 1 1 calc R . . . .
H2B H 0.8635 0.0389 0.0842 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8729(7) 0.2105(6) 0.1320(4) 0.0375(12) Uani 1 1 d . . . . .
H3A H 0.8270 0.1732 0.2113 0.045 Uiso 1 1 calc R . . . .
H3B H 1.0030 0.1874 0.1212 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8730(7) 0.4387(6) 0.1513(4) 0.0361(12) Uani 1 1 d . . . . .
H4A H 1.0029 0.4203 0.1435 0.043 Uiso 1 1 calc R . . . .
H4B H 0.8230 0.4018 0.2299 0.043 Uiso 1 1 calc R . . . .
C5 C 0.8079(7) 0.6002(6) 0.1055(4) 0.0339(11) Uani 1 1 d . . . . .
H5A H 0.8650 0.6534 0.1338 0.041 Uiso 1 1 calc R . . . .
H5B H 0.8390 0.6333 0.0248 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5387(7) 0.7625(5) 0.0639(4) 0.0302(10) Uani 1 1 d . . . . .
H6A H 0.6181 0.8350 0.0384 0.036 Uiso 1 1 calc R . . . .
H6B H 0.4264 0.8010 0.1030 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4955(7) 0.2662(5) 0.0355(4) 0.0283(10) Uani 1 1 d . . . . .
H7A H 0.5550 0.3516 0.0092 0.034 Uiso 1 1 calc R . . . .
H7B H 0.3817 0.2876 0.0817 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8405(8) 0.1947(6) 0.4922(4) 0.0397(13) Uani 1 1 d . . . . .
H8A H 0.9283 0.1086 0.5193 0.048 Uiso 1 1 calc R . . . .
H8B H 0.8994 0.2606 0.4246 0.048 Uiso 1 1 calc R . . . .
C9 C 0.6917(8) 0.1498(5) 0.4664(4) 0.0339(11) Uani 1 1 d . . . . .
H9A H 0.7401 0.0864 0.4210 0.041 Uiso 1 1 calc R . . . .
H9B H 0.6224 0.0949 0.5351 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4282(8) 0.2365(6) 0.3873(4) 0.0363(12) Uani 1 1 d . . . . .
H10A H 0.3505 0.1960 0.4572 0.044 Uiso 1 1 calc R . . . .
H10B H 0.4690 0.1625 0.3506 0.044 Uiso 1 1 calc R . . . .
C11 C 0.3270(8) 0.3712(6) 0.3143(4) 0.0349(11) Uani 1 1 d . . . . .
H11A H 0.4081 0.4189 0.2486 0.042 Uiso 1 1 calc R . . . .
H11B H 0.2347 0.3444 0.2902 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1495(8) 0.6013(6) 0.3157(5) 0.0392(12) Uani 1 1 d . . . . .
H12A H 0.0517 0.5806 0.2924 0.047 Uiso 1 1 calc R . . . .
H12B H 0.2276 0.6520 0.2496 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9234(7) 0.3046(6) 0.6108(5) 0.0377(12) Uani 1 1 d . . . . .
H13A H 1.0011 0.3561 0.5449 0.045 Uiso 1 1 calc R . . . .
H13B H 0.9945 0.2144 0.6506 0.045 Uiso 1 1 calc R . . . .
N1 N 0.6078(5) 0.1392(4) 0.1029(3) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.7753(5) 0.2686(4) 0.5768(3) 0.0303(9) Uani 1 1 d . . . . .
H2C H 0.7134 0.2107 0.6366 0.036 Uiso 1 1 calc R . . . .
H2D H 0.7010 0.3511 0.5497 0.036 Uiso 1 1 calc R . . . .
O1 O 0.8183(5) 0.3660(4) 0.0912(3) 0.0334(8) Uani 1 1 d . . . . .
O2 O 0.6190(5) 0.6286(4) 0.1378(3) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.5781(5) 0.2758(4) 0.4081(3) 0.0323(8) Uani 1 1 d . . . . .
O4 O 0.2471(5) 0.4684(4) 0.3773(3) 0.0325(8) Uani 1 1 d . . . . .
O5 O 0.3894(7) 0.4279(5) 0.6193(4) 0.0550(12) Uani 1 1 d . . . . .
H5C H 0.390(10) 0.346(9) 0.647(7) 0.06(2) Uiso 1 1 d . . . . .
H5D H 0.371(17) 0.480(14) 0.661(10) 0.15(5) Uiso 1 1 d . . . . .
S1 S 0.68069(17) -0.10248(13) 0.27072(10) 0.0319(3) Uani 1 1 d . . . . .
S2 S 0.30979(16) 0.03382(13) 0.21853(10) 0.0305(3) Uani 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
C1 N1 1.353(6) . ?
C1 S1 1.716(5) . ?
C1 S2 1.717(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(8) . ?
C2 N1 1.467(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 O1 1.427(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.496(7) . ?
C4 O1 1.424(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 O2 1.417(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(6) 2_665 ?
C6 O2 1.431(6) . ?
C7 C6 1.519(6) 2_665 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.472(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.478(8) . ?
C8 N2 1.469(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 O3 1.425(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(7) . ?
C10 O3 1.422(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O4 1.428(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(8) 2_666 ?
C12 O4 1.417(6) . ?
C13 C12 1.501(8) 2_666 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N2 1.483(6) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
O5 H5C 0.76(8) . ?
O5 H5D 0.85(13) . ?

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
N1 C1 S1 118.5(4) . . ?
N1 C1 S2 119.1(3) . . ?
S1 C1 S2 122.4(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
N1 C2 C3 113.2(4) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O1 C3 C2 109.4(4) . . ?
O1 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
O1 C4 C5 108.7(4) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O2 C5 C4 109.3(4) . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.8 2_665 . ?
C7 C6 H6B 109.8 2_665 . ?
O2 C6 H6A 109.8 . . ?
O2 C6 H6B 109.8 . . ?
O2 C6 C7 109.6(4) . 2_665 ?
C6 C7 H7A 109.3 2_665 . ?
C6 C7 H7B 109.3 2_665 . ?
H7A C7 H7B 108.0 . . ?
N1 C7 C6 111.6(4) . 2_665 ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.3(4) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O3 C9 C8 110.3(4) . . ?
O3 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
O3 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
O3 C10 C11 108.7(4) . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O4 C11 C10 108.2(4) . . ?
O4 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 2_666 . ?
C13 C12 H12B 110.0 2_666 . ?
O4 C12 H12A 110.0 . . ?
O4 C12 H12B 110.0 . . ?
O4 C12 C13 108.3(4) . 2_666 ?
C12 C13 H13A 109.5 2_666 . ?
C12 C13 H13B 109.5 2_666 . ?
H13A C13 H13B 108.1 . . ?
N2 C13 C12 110.7(4) . 2_666 ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C1 N1 C2 122.0(4) . . ?
C1 N1 C7 122.8(4) . . ?
C2 N1 C7 115.2(4) . . ?
C8 N2 C13 112.5(4) . . ?
C8 N2 H2C 109.1 . . ?
C8 N2 H2D 109.1 . . ?
C13 N2 H2C 109.1 . . ?
C13 N2 H2D 109.1 . . ?
H2C N2 H2D 107.8 . . ?
C4 O1 C3 111.9(4) . . ?
C5 O2 C6 112.2(4) . . ?
C10 O3 C9 111.6(4) . . ?
C12 O4 C11 113.2(4) . . ?
H5C O5 H5D 118(10) . . ?

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
C2 C3 O1 C4 176.6(4) . . . . ?
C3 C2 N1 C1 -87.2(5) . . . . ?
C3 C2 N1 C7 91.7(5) . . . . ?
C4 C5 O2 C6 -156.1(4) . . . . ?
C5 C4 O1 C3 -178.8(4) . . . . ?
C6 C7 N1 C1 -91.0(5) 2_665 . . . ?
C6 C7 N1 C2 90.1(5) 2_665 . . . ?
C7 C6 O2 C5 84.6(5) 2_665 . . . ?
C8 C9 O3 C10 -176.9(4) . . . . ?
C9 C8 N2 C13 175.6(4) . . . . ?
C10 C11 O4 C12 179.1(4) . . . . ?
C11 C10 O3 C9 -173.3(4) . . . . ?
C12 C13 N2 C8 171.8(4) 2_666 . . . ?
C13 C12 O4 C11 -178.5(4) 2_666 . . . ?
N1 C2 C3 O1 -73.1(5) . . . . ?
N2 C8 C9 O3 69.4(5) . . . . ?
O1 C4 C5 O2 71.7(5) . . . . ?
O3 C10 C11 O4 -68.0(5) . . . . ?
S1 C1 N1 C2 5.1(6) . . . . ?
S1 C1 N1 C7 -173.7(3) . . . . ?
S2 C1 N1 C2 -177.0(4) . . . . ?
S2 C1 N1 C7 4.2(6) . . . . ?

_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_e74vb
_database_code_depnum_ccdc_archive 'CCDC 1944873'
loop_
_audit_author_name
_audit_author_address
'Victor Barba'
;Universidad Autonoma del Estado de Morelos
Mexico
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H32 Cs2 N2 O6 S4'
_chemical_formula_sum            'C16 H32 Cs2 N2 O6 S4'
_chemical_formula_weight         742.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Cs'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2515(5)
_cell_length_b                   10.3826(5)
_cell_length_c                   13.8953(6)
_cell_angle_alpha                84.941(4)
_cell_angle_beta                 88.977(4)
_cell_angle_gamma                60.813(5)
_cell_volume                     1285.62(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7750
_cell_measurement_theta_min      3.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   28.00   1.0000    1.4600
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   69.00   1.0000    1.4600
omega____ theta____ kappa____ phi______ frames
    -       15.2374   57.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   82.00   1.0000    1.4600
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   83.00   1.0000    1.4600
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   41.00   1.0000    1.4600
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -77.0000 -180.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455405000
_diffrn_orient_matrix_UB_12      -0.0662906000
_diffrn_orient_matrix_UB_13      0.0294731000
_diffrn_orient_matrix_UB_21      0.0648921000
_diffrn_orient_matrix_UB_22      -0.0010582000
_diffrn_orient_matrix_UB_23      -0.0195082000
_diffrn_orient_matrix_UB_31      0.0011114000
_diffrn_orient_matrix_UB_32      0.0421779000
_diffrn_orient_matrix_UB_33      0.0371362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5088
_reflns_number_total             5903
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.027
_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)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.7800(3) 0.6741(4) -0.0974(2) 0.0110(7) Uani 1 1 d . . . . .
C2 C 0.8387(3) 0.5660(4) 0.0713(2) 0.0143(8) Uani 1 1 d . . . . .
H2A H 0.9309 0.5393 0.1060 0.017 Uiso 1 1 calc R . . . .
H2B H 0.8531 0.4793 0.0412 0.017 Uiso 1 1 calc R . . . .
C3 C 0.7165(4) 0.6038(4) 0.1434(3) 0.0140(8) Uani 1 1 d . . . . .
H3A H 0.741(3) 0.515(4) 0.187(2) 0.004(8) Uiso 1 1 d . . . . .
H3B H 0.609(4) 0.647(4) 0.110(3) 0.023(10) Uiso 1 1 d . . . . .
C4 C 0.6019(4) 0.7583(4) 0.2705(3) 0.0140(8) Uani 1 1 d . . . . .
H4A H 0.511(3) 0.773(4) 0.242(2) 0.014(9) Uiso 1 1 d . . . . .
H4B H 0.636(3) 0.681(4) 0.324(3) 0.018(10) Uiso 1 1 d . . . . .
C5 C 0.5770(3) 0.9021(4) 0.3034(3) 0.0157(8) Uani 1 1 d . . . . .
H5A H 0.5391 0.9785 0.2497 0.019 Uiso 1 1 calc R . . . .
H5B H 0.5036 0.9327 0.3537 0.019 Uiso 1 1 calc R . . . .
C6 C 0.6979(3) 1.0242(4) 0.3579(3) 0.0123(7) Uani 1 1 d . . . . .
H6A H 0.6187 1.0708 0.4031 0.015 Uiso 1 1 calc R . . . .
H6B H 0.6717 1.0885 0.2982 0.015 Uiso 1 1 calc R . . . .
C7 C 0.8452(3) 0.9997(4) 0.3999(2) 0.0108(7) Uani 1 1 d . . . . .
H7A H 0.8588 0.9554 0.4659 0.013 Uiso 1 1 calc R . . . .
H7B H 0.9270 0.9314 0.3628 0.013 Uiso 1 1 calc R . . . .
C8 C 0.9309(3) 1.1662(4) 0.3179(2) 0.0135(8) Uani 1 1 d . . . . .
H8A H 1.0363 1.0945 0.3271 0.016 Uiso 1 1 calc R . . . .
H8B H 0.9205 1.2640 0.3200 0.016 Uiso 1 1 calc R . . . .
C9 C 0.8793(3) 1.1559(4) 0.2188(2) 0.0136(8) Uani 1 1 d . . . . .
H9A H 0.9433 1.1659 0.1699 0.016 Uiso 1 1 calc R . . . .
H9B H 0.8851 1.0602 0.2160 0.016 Uiso 1 1 calc R . . . .
C10 C 0.6796(4) 1.2921(4) 0.1010(2) 0.0152(8) Uani 1 1 d . . . . .
H10A H 0.7608 1.2827 0.0600 0.018 Uiso 1 1 calc R . . . .
H10B H 0.5972 1.3920 0.0879 0.018 Uiso 1 1 calc R . . . .
C11 C 0.6302(3) 1.1845(4) 0.0738(3) 0.0160(8) Uani 1 1 d . . . . .
H11A H 0.5666 1.1754 0.1234 0.019 Uiso 1 1 calc R . . . .
H11B H 0.5721 1.2224 0.0136 0.019 Uiso 1 1 calc R . . . .
C12 C 0.7073(3) 0.9461(4) 0.0292(3) 0.0145(8) Uani 1 1 d . . . . .
H12A H 0.6561 0.9859 -0.0333 0.017 Uiso 1 1 calc R . . . .
H12B H 0.6394 0.9347 0.0742 0.017 Uiso 1 1 calc R . . . .
C13 C 0.8460(3) 0.7984(4) 0.0208(2) 0.0135(8) Uani 1 1 d . . . . .
H13A H 0.9088 0.8108 -0.0280 0.016 Uiso 1 1 calc R . . . .
H13B H 0.9018 0.7662 0.0819 0.016 Uiso 1 1 calc R . . . .
C14 C 0.7928(3) 1.2284(4) 0.4707(2) 0.0103(7) Uani 1 1 d . . . . .
C15 C 0.8050(4) 0.1805(4) -0.1712(3) 0.0228(9) Uani 1 1 d . . . . .
H15A H 0.8785 0.1568 -0.1211 0.034 Uiso 1 1 calc GR . . . .
H15B H 0.7989 0.0934 -0.1818 0.034 Uiso 1 1 calc GR . . . .
H15C H 0.7095 0.2559 -0.1521 0.034 Uiso 1 1 calc GR . . . .
C16 C 0.7178(4) 0.7716(5) -0.4491(3) 0.0249(9) Uani 1 1 d . . . . .
H16A H 0.6851 0.7475 -0.5058 0.10(2) Uiso 1 1 calc GR . . . .
H16B H 0.8238 0.7349 -0.4509 0.070(16) Uiso 1 1 calc GR . . . .
H16C H 0.6673 0.8772 -0.4472 0.09(2) Uiso 1 1 calc GR . . . .
Cs1 Cs 0.99291(2) 0.42066(3) -0.32068(2) 0.01499(6) Uani 1 1 d . . . . .
H6 H 0.716(4) 0.731(5) -0.312(3) 0.034(12) Uiso 1 1 d . . . . .
Cs2 Cs 0.52752(2) 0.53826(2) -0.33821(2) 0.01417(6) Uani 1 1 d . . . . .
H5 H 0.810(4) 0.216(5) -0.309(3) 0.051(15) Uiso 1 1 d . . . . .
N1 N 0.8126(3) 0.6827(3) -0.0048(2) 0.0109(6) Uani 1 1 d . . . . .
N2 N 0.8494(3) 1.1403(3) 0.39856(19) 0.0100(6) Uani 1 1 d . . . . .
O1 O 0.7100(2) 0.7174(3) 0.19718(16) 0.0129(5) Uani 1 1 d . . . . .
O2 O 0.7151(2) 0.8835(3) 0.33978(17) 0.0128(5) Uani 1 1 d . . . . .
O3 O 0.7284(2) 1.2715(3) 0.20077(16) 0.0143(5) Uani 1 1 d . . . . .
O4 O 0.7544(2) 1.0433(3) 0.06325(17) 0.0155(6) Uani 1 1 d . . . . .
O5 O 0.8466(3) 0.2331(3) -0.25832(19) 0.0210(6) Uani 1 1 d . . . . .
O6 O 0.6844(2) 0.7056(3) -0.36555(18) 0.0173(6) Uani 1 1 d . . . . .
S1 S 0.74398(9) 0.53554(10) -0.12430(6) 0.01431(19) Uani 1 1 d . . . . .
S2 S 0.78403(9) 0.79728(11) -0.18636(7) 0.0172(2) Uani 1 1 d . . . . .
S3 S 0.69681(9) 1.18625(10) 0.55962(6) 0.01510(19) Uani 1 1 d . . . . .
S4 S 0.80758(9) 1.38761(10) 0.47194(6) 0.01375(19) Uani 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
C1 N1 1.357(4) . ?
C1 S1 1.721(3) . ?
C1 S2 1.713(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.507(4) . ?
C2 N1 1.458(4) . ?
C3 H3A 0.98(3) . ?
C3 H3B 1.06(3) . ?
C3 Cs1 3.797(3) 2_765 ?
C3 O1 1.425(4) . ?
C4 H4A 0.95(3) . ?
C4 H4B 0.97(4) . ?
C4 C5 1.500(5) . ?
C4 Cs1 3.680(3) 2_765 ?
C4 O1 1.423(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 O2 1.428(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(4) . ?
C6 O2 1.428(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.479(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(4) . ?
C8 N2 1.469(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 O3 1.431(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(4) . ?
C10 O3 1.444(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O4 1.416(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.512(4) . ?
C12 O4 1.429(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N1 1.472(4) . ?
C14 Cs2 3.422(3) 2_675 ?
C14 N2 1.343(4) . ?
C14 S3 1.722(3) . ?
C14 S4 1.733(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 O5 1.428(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Cs1 3.664(4) . ?
C16 O6 1.418(4) . ?
Cs1 C3 3.797(3) 2_765 ?
Cs1 C4 3.680(3) 2_765 ?
Cs1 H6 3.10(4) . ?
Cs1 Cs2 4.3150(4) . ?
Cs1 H5 3.45(4) . ?
Cs1 O1 3.126(2) 2_765 ?
Cs1 O2 3.147(2) 2_765 ?
Cs1 O5 3.049(3) . ?
Cs1 O6 3.125(2) . ?
Cs1 S1 3.5689(9) . ?
Cs1 S2 4.0419(9) . ?
Cs1 S4 3.6106(8) 1_544 ?
Cs1 S4 3.9552(10) 2_775 ?
Cs2 C14 3.422(3) 2_675 ?
Cs2 H6 3.44(4) . ?
Cs2 Cs2 4.7247(4) 2_664 ?
Cs2 H5 3.18(4) . ?
Cs2 N2 3.717(3) 2_675 ?
Cs2 O3 3.141(2) 2_675 ?
Cs2 O5 3.372(3) . ?
Cs2 O6 2.888(3) . ?
Cs2 S1 3.7308(8) . ?
Cs2 S3 3.9013(10) 2_675 ?
Cs2 S3 3.6091(9) 1_544 ?
Cs2 S4 3.7048(9) 1_544 ?
Cs2 S4 3.6392(8) 2_675 ?
N2 Cs2 3.717(3) 2_675 ?
O1 Cs1 3.126(2) 2_765 ?
O2 Cs1 3.147(2) 2_765 ?
O3 Cs2 3.141(2) 2_675 ?
O5 H5 0.87(4) . ?
O6 H6 0.93(4) . ?
S3 Cs2 3.6091(9) 1_566 ?
S3 Cs2 3.9013(10) 2_675 ?
S4 Cs1 3.9552(10) 2_775 ?
S4 Cs1 3.6107(8) 1_566 ?
S4 Cs2 3.7048(9) 1_566 ?
S4 Cs2 3.6392(8) 2_675 ?

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
N1 C1 S1 119.8(3) . . ?
N1 C1 S2 118.9(3) . . ?
S2 C1 S1 121.27(19) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
N1 C2 C3 115.6(3) . . ?
C2 C3 H3A 108.6(17) . . ?
C2 C3 H3B 112.5(19) . . ?
C2 C3 Cs1 84.24(18) . 2_765 ?
H3A C3 H3B 111(3) . . ?
Cs1 C3 H3A 75.8(16) 2_765 . ?
Cs1 C3 H3B 157.1(18) 2_765 . ?
O1 C3 C2 108.3(3) . . ?
O1 C3 H3A 110.1(18) . . ?
O1 C3 H3B 106.3(19) . . ?
O1 C3 Cs1 51.89(15) . 2_765 ?
H4A C4 H4B 111(3) . . ?
C5 C4 H4A 109(2) . . ?
C5 C4 H4B 111(2) . . ?
C5 C4 Cs1 92.20(19) . 2_765 ?
Cs1 C4 H4A 157.6(19) 2_765 . ?
Cs1 C4 H4B 66.7(18) 2_765 . ?
O1 C4 H4A 108(2) . . ?
O1 C4 H4B 110(2) . . ?
O1 C4 C5 108.0(3) . . ?
O1 C4 Cs1 56.38(15) . 2_765 ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O2 C5 C4 109.2(3) . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
O2 C6 H6A 110.0 . . ?
O2 C6 H6B 110.0 . . ?
O2 C6 C7 108.3(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C7 C6 111.6(3) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N2 C8 C9 114.6(3) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O3 C9 C8 108.9(2) . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
O3 C10 H10A 108.6 . . ?
O3 C10 H10B 108.6 . . ?
O3 C10 C11 114.5(3) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O4 C11 C10 111.2(2) . . ?
O4 C11 H11A 109.4 . . ?
O4 C11 H11B 109.4 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
O4 C12 H12A 110.3 . . ?
O4 C12 H12B 110.3 . . ?
O4 C12 C13 107.2(2) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C13 C12 113.1(2) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N2 C14 Cs2 91.89(18) . 2_675 ?
N2 C14 S3 119.1(3) . . ?
N2 C14 S4 120.8(3) . . ?
S3 C14 Cs2 92.64(11) . 2_675 ?
S3 C14 S4 120.05(18) . . ?
S4 C14 Cs2 82.87(12) . 2_675 ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cs1 C16 H16A 106.9 . . ?
Cs1 C16 H16B 56.6 . . ?
Cs1 C16 H16C 143.6 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
O6 C16 Cs1 56.90(17) . . ?
C3 Cs1 H6 106.6(7) 2_765 . ?
C3 Cs1 Cs2 140.86(5) 2_765 . ?
C3 Cs1 H5 127.9(8) 2_765 . ?
C3 Cs1 S2 74.96(5) 2_765 . ?
C3 Cs1 S4 76.51(6) 2_765 2_775 ?
C4 Cs1 C3 37.06(7) 2_765 2_765 ?
C4 Cs1 H6 137.7(7) 2_765 . ?
C4 Cs1 Cs2 166.24(6) 2_765 . ?
C4 Cs1 H5 120.9(7) 2_765 . ?
C4 Cs1 S2 109.44(6) 2_765 . ?
C4 Cs1 S4 66.31(6) 2_765 2_775 ?
C16 Cs1 C3 122.45(9) . 2_765 ?
C16 Cs1 C4 134.45(9) . 2_765 ?
C16 Cs1 H6 31.5(8) . . ?
C16 Cs1 Cs2 59.29(6) . . ?
C16 Cs1 H5 102.4(7) . . ?
C16 Cs1 S2 58.52(6) . . ?
C16 Cs1 S4 69.03(6) . 2_775 ?
H6 Cs1 H5 98.2(10) . . ?
Cs2 Cs1 H6 52.2(7) . . ?
Cs2 Cs1 H5 46.7(7) . . ?
O1 Cs1 C3 21.02(7) 2_765 2_765 ?
O1 Cs1 C4 22.27(7) 2_765 2_765 ?
O1 Cs1 C16 140.97(8) 2_765 . ?
O1 Cs1 H6 127.4(7) 2_765 . ?
O1 Cs1 Cs2 148.45(4) 2_765 . ?
O1 Cs1 H5 115.4(7) 2_765 . ?
O1 Cs1 O2 52.13(5) 2_765 2_765 ?
O1 Cs1 S1 96.89(4) 2_765 . ?
O1 Cs1 S2 95.58(4) 2_765 . ?
O1 Cs1 S4 145.70(4) 2_765 1_544 ?
O1 Cs1 S4 81.58(5) 2_765 2_775 ?
O2 Cs1 C3 72.75(6) 2_765 2_765 ?
O2 Cs1 C4 39.97(7) 2_765 2_765 ?
O2 Cs1 C16 145.33(7) 2_765 . ?
O2 Cs1 H6 175.6(7) 2_765 . ?
O2 Cs1 Cs2 130.92(4) 2_765 . ?
O2 Cs1 H5 85.5(7) 2_765 . ?
O2 Cs1 S1 129.14(5) 2_765 . ?
O2 Cs1 S2 147.68(4) 2_765 . ?
O2 Cs1 S4 93.78(4) 2_765 1_544 ?
O2 Cs1 S4 87.39(5) 2_765 2_775 ?
O5 Cs1 C3 115.27(8) . 2_765 ?
O5 Cs1 C4 115.38(8) . 2_765 ?
O5 Cs1 C16 109.95(8) . . ?
O5 Cs1 H6 98.6(7) . . ?
O5 Cs1 Cs2 51.04(5) . . ?
O5 Cs1 H5 13.8(7) . . ?
O5 Cs1 O1 105.43(7) . 2_765 ?
O5 Cs1 O2 85.49(6) . 2_765 ?
O5 Cs1 O6 92.52(7) . . ?
O5 Cs1 S1 63.06(5) . . ?
O5 Cs1 S2 107.55(5) . . ?
O5 Cs1 S4 70.95(5) . 1_544 ?
O5 Cs1 S4 163.49(5) . 2_775 ?
O6 Cs1 C3 123.41(7) . 2_765 ?
O6 Cs1 C4 150.54(7) . 2_765 ?
O6 Cs1 C16 22.34(7) . . ?
O6 Cs1 H6 17.1(7) . . ?
O6 Cs1 Cs2 41.98(5) . . ?
O6 Cs1 H5 88.5(7) . . ?
O6 Cs1 O1 144.41(6) . 2_765 ?
O6 Cs1 O2 162.33(6) . 2_765 ?
O6 Cs1 S1 63.95(5) . . ?
O6 Cs1 S2 49.23(5) . . ?
O6 Cs1 S4 89.76(5) . 2_775 ?
O6 Cs1 S4 69.08(5) . 1_544 ?
S1 Cs1 C3 85.36(5) . 2_765 ?
S1 Cs1 C4 119.10(6) . 2_765 ?
S1 Cs1 C16 85.04(6) . . ?
S1 Cs1 H6 54.7(8) . . ?
S1 Cs1 Cs2 55.518(14) . . ?
S1 Cs1 H5 72.7(7) . . ?
S1 Cs1 S2 45.80(2) . . ?
S1 Cs1 S4 110.197(19) . 1_544 ?
S1 Cs1 S4 131.83(2) . 2_775 ?
S2 Cs1 H6 32.1(7) . . ?
S2 Cs1 Cs2 76.300(13) . . ?
S2 Cs1 H5 114.2(7) . . ?
S4 Cs1 C3 164.02(5) 1_544 2_765 ?
S4 Cs1 C4 127.15(6) 1_544 2_765 ?
S4 Cs1 C16 64.58(6) 1_544 . ?
S4 Cs1 H6 86.2(7) 1_544 . ?
S4 Cs1 H6 88.2(7) 2_775 . ?
S4 Cs1 Cs2 127.240(14) 2_775 . ?
S4 Cs1 Cs2 54.870(14) 1_544 . ?
S4 Cs1 H5 57.3(8) 1_544 . ?
S4 Cs1 H5 150.4(8) 2_775 . ?
S4 Cs1 S2 86.219(19) 2_775 . ?
S4 Cs1 S2 118.303(19) 1_544 . ?
S4 Cs1 S4 94.720(18) 1_544 2_775 ?
C14 Cs2 Cs1 140.54(6) 2_675 . ?
C14 Cs2 H6 106.9(7) 2_675 . ?
C14 Cs2 Cs2 59.27(5) 2_675 2_664 ?
C14 Cs2 H5 146.5(8) 2_675 . ?
C14 Cs2 N2 21.16(6) 2_675 2_675 ?
C14 Cs2 S1 139.92(5) 2_675 . ?
C14 Cs2 S3 107.52(5) 2_675 1_544 ?
C14 Cs2 S3 26.17(6) 2_675 2_675 ?
C14 Cs2 S4 102.35(5) 2_675 1_544 ?
C14 Cs2 S4 28.21(6) 2_675 2_675 ?
Cs1 Cs2 H6 45.4(6) . . ?
Cs1 Cs2 Cs2 102.027(8) . 2_664 ?
Cs1 Cs2 H5 52.1(8) . . ?
H6 Cs2 H5 96.8(10) . . ?
Cs2 Cs2 H6 113.9(7) 2_664 . ?
Cs2 Cs2 H5 89.8(8) 2_664 . ?
N2 Cs2 Cs1 141.63(4) 2_675 . ?
N2 Cs2 H6 98.2(6) 2_675 . ?
N2 Cs2 Cs2 80.39(4) 2_675 2_664 ?
N2 Cs2 H5 164.5(8) 2_675 . ?
N2 Cs2 S1 119.64(4) 2_675 . ?
N2 Cs2 S3 40.61(4) 2_675 2_675 ?
O3 Cs2 C14 69.96(7) 2_675 2_675 ?
O3 Cs2 Cs1 127.87(4) 2_675 . ?
O3 Cs2 H6 93.6(6) 2_675 . ?
O3 Cs2 Cs2 126.99(4) 2_675 2_664 ?
O3 Cs2 H5 132.7(8) 2_675 . ?
O3 Cs2 N2 50.28(6) 2_675 2_675 ?
O3 Cs2 O5 123.18(6) 2_675 . ?
O3 Cs2 S1 78.08(4) 2_675 . ?
O3 Cs2 S3 90.26(5) 2_675 2_675 ?
O3 Cs2 S3 141.50(5) 2_675 1_544 ?
O3 Cs2 S4 77.53(4) 2_675 2_675 ?
O3 Cs2 S4 168.32(5) 2_675 1_544 ?
O5 Cs2 C14 161.49(7) . 2_675 ?
O5 Cs2 Cs1 44.68(5) . . ?
O5 Cs2 H6 86.3(6) . . ?
O5 Cs2 Cs2 103.84(4) . 2_664 ?
O5 Cs2 H5 15.0(8) . . ?
O5 Cs2 N2 172.07(6) . 2_675 ?
O5 Cs2 S1 58.58(5) . . ?
O5 Cs2 S3 53.97(5) . 1_544 ?
O5 Cs2 S3 146.49(5) . 2_675 ?
O5 Cs2 S4 66.54(5) . 1_544 ?
O5 Cs2 S4 135.71(5) . 2_675 ?
O6 Cs2 C14 99.61(8) . 2_675 ?
O6 Cs2 Cs1 46.37(5) . . ?
O6 Cs2 H6 13.5(7) . . ?
O6 Cs2 Cs2 100.43(5) . 2_664 ?
O6 Cs2 H5 98.3(8) . . ?
O6 Cs2 N2 95.31(6) . 2_675 ?
O6 Cs2 O3 102.02(6) . 2_675 ?
O6 Cs2 O5 90.55(7) . . ?
O6 Cs2 S1 63.68(5) . . ?
O6 Cs2 S3 115.97(5) . 1_544 ?
O6 Cs2 S3 79.28(5) . 2_675 ?
O6 Cs2 S4 125.69(5) . 2_675 ?
O6 Cs2 S4 69.99(5) . 1_544 ?
S1 Cs2 Cs1 52.048(13) . . ?
S1 Cs2 H6 50.9(7) . . ?
S1 Cs2 Cs2 154.056(15) . 2_664 ?
S1 Cs2 H5 73.5(8) . . ?
S1 Cs2 S3 137.25(2) . 2_675 ?
S3 Cs2 Cs1 114.829(15) 2_675 . ?
S3 Cs2 Cs1 79.566(14) 1_544 . ?
S3 Cs2 H6 122.3(6) 1_544 . ?
S3 Cs2 H6 89.8(7) 2_675 . ?
S3 Cs2 Cs2 53.827(16) 1_544 2_664 ?
S3 Cs2 Cs2 48.314(13) 2_675 2_664 ?
S3 Cs2 H5 39.0(8) 1_544 . ?
S3 Cs2 H5 135.6(8) 2_675 . ?
S3 Cs2 N2 127.02(4) 1_544 2_675 ?
S3 Cs2 S1 112.55(2) 1_544 . ?
S3 Cs2 S3 102.14(2) 1_544 2_675 ?
S3 Cs2 S4 48.30(2) 1_544 1_544 ?
S3 Cs2 S4 84.89(2) 1_544 2_675 ?
S4 Cs2 Cs1 152.292(15) 2_675 . ?
S4 Cs2 Cs1 52.851(13) 1_544 . ?
S4 Cs2 H6 80.0(6) 1_544 . ?
S4 Cs2 H6 134.7(7) 2_675 . ?
S4 Cs2 Cs2 50.570(14) 2_675 2_664 ?
S4 Cs2 Cs2 49.351(13) 1_544 2_664 ?
S4 Cs2 H5 58.3(8) 1_544 . ?
S4 Cs2 H5 122.0(8) 2_675 . ?
S4 Cs2 N2 120.57(4) 1_544 2_675 ?
S4 Cs2 N2 42.74(4) 2_675 2_675 ?
S4 Cs2 S1 155.325(19) 2_675 . ?
S4 Cs2 S1 104.726(18) 1_544 . ?
S4 Cs2 S3 46.62(2) 2_675 2_675 ?
S4 Cs2 S3 80.008(19) 1_544 2_675 ?
S4 Cs2 S4 99.921(17) 2_675 1_544 ?
C1 N1 C2 121.7(3) . . ?
C1 N1 C13 121.4(3) . . ?
C2 N1 C13 116.3(3) . . ?
C7 N2 Cs2 110.52(17) . 2_675 ?
C8 N2 C7 114.6(2) . . ?
C8 N2 Cs2 98.68(18) . 2_675 ?
C14 N2 C7 121.1(3) . . ?
C14 N2 C8 124.1(3) . . ?
C14 N2 Cs2 66.95(16) . 2_675 ?
C3 O1 Cs1 107.09(19) . 2_765 ?
C4 O1 C3 113.3(3) . . ?
C4 O1 Cs1 101.35(19) . 2_765 ?
C5 O2 C6 109.7(2) . . ?
C5 O2 Cs1 118.39(18) . 2_765 ?
C6 O2 Cs1 130.06(16) . 2_765 ?
C9 O3 C10 113.2(2) . . ?
C9 O3 Cs2 132.64(18) . 2_675 ?
C10 O3 Cs2 113.72(17) . 2_675 ?
C11 O4 C12 110.8(2) . . ?
C15 O5 Cs1 138.7(2) . . ?
C15 O5 Cs2 103.66(18) . . ?
C15 O5 H5 111(3) . . ?
Cs1 O5 Cs2 84.28(7) . . ?
Cs1 O5 H5 110(3) . . ?
Cs2 O5 H5 70(3) . . ?
C16 O6 Cs1 100.75(19) . . ?
C16 O6 H6 108(3) . . ?
C16 O6 Cs2 132.7(2) . . ?
Cs1 O6 H6 80(2) . . ?
Cs2 O6 Cs1 91.65(7) . . ?
Cs2 O6 H6 120(3) . . ?
C1 S1 Cs1 95.64(11) . . ?
C1 S1 Cs2 126.83(12) . . ?
Cs1 S1 Cs2 72.435(17) . . ?
C1 S2 Cs1 80.17(11) . . ?
C14 S3 Cs2 97.00(11) . 1_566 ?
C14 S3 Cs2 61.19(10) . 2_675 ?
Cs2 S3 Cs2 77.86(2) 1_566 2_675 ?
C14 S4 Cs1 137.47(11) . 2_775 ?
C14 S4 Cs1 117.50(11) . 1_566 ?
C14 S4 Cs2 93.47(11) . 1_566 ?
C14 S4 Cs2 68.92(10) . 2_675 ?
Cs1 S4 Cs1 85.281(18) 1_566 2_775 ?
Cs1 S4 Cs2 151.79(3) 1_566 2_675 ?
Cs1 S4 Cs2 72.280(17) 1_566 1_566 ?
Cs2 S4 Cs1 108.48(2) 2_675 2_775 ?
Cs2 S4 Cs1 128.65(2) 1_566 2_775 ?
Cs2 S4 Cs2 80.078(17) 2_675 1_566 ?

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
C2 C3 O1 C4 -177.7(3) . . . . ?
C2 C3 O1 Cs1 -66.8(3) . . . 2_765 ?
C3 C2 N1 C1 -107.8(3) . . . . ?
C3 C2 N1 C13 81.2(3) . . . . ?
C4 C5 O2 C6 171.4(3) . . . . ?
C4 C5 O2 Cs1 5.5(4) . . . 2_765 ?
C5 C4 O1 C3 -165.3(3) . . . . ?
C5 C4 O1 Cs1 80.3(3) . . . 2_765 ?
C6 C7 N2 C8 -99.4(3) . . . . ?
C6 C7 N2 C14 85.7(4) . . . . ?
C6 C7 N2 Cs2 10.9(3) . . . 2_675 ?
C7 C6 O2 C5 178.0(3) . . . . ?
C7 C6 O2 Cs1 -18.2(4) . . . 2_765 ?
C8 C9 O3 C10 167.2(3) . . . . ?
C8 C9 O3 Cs2 -21.4(4) . . . 2_675 ?
C9 C8 N2 C7 53.6(4) . . . . ?
C9 C8 N2 C14 -131.7(3) . . . . ?
C9 C8 N2 Cs2 -63.7(3) . . . 2_675 ?
C10 C11 O4 C12 -174.8(3) . . . . ?
C11 C10 O3 C9 81.4(3) . . . . ?
C11 C10 O3 Cs2 -91.7(3) . . . 2_675 ?
C12 C13 N1 C1 80.1(4) . . . . ?
C12 C13 N1 C2 -108.9(3) . . . . ?
C13 C12 O4 C11 -179.5(3) . . . . ?
Cs1 C3 O1 C4 -110.9(3) 2_765 . . . ?
Cs1 C4 C5 O2 -4.1(3) 2_765 . . . ?
Cs1 C4 O1 C3 114.4(3) 2_765 . . . ?
Cs1 C16 O6 Cs2 -102.4(2) . . . . ?
Cs2 C14 N2 C7 -100.8(3) 2_675 . . . ?
Cs2 C14 N2 C8 84.8(3) 2_675 . . . ?
Cs2 C14 S3 Cs2 -71.98(6) 2_675 . . 1_566 ?
Cs2 C14 S4 Cs1 149.78(4) 2_675 . . 1_566 ?
Cs2 C14 S4 Cs1 -94.73(12) 2_675 . . 2_775 ?
Cs2 C14 S4 Cs2 77.97(5) 2_675 . . 1_566 ?
N1 C1 S1 Cs1 -130.7(2) . . . . ?
N1 C1 S1 Cs2 157.08(18) . . . . ?
N1 C1 S2 Cs1 136.8(2) . . . . ?
N1 C2 C3 Cs1 -112.9(2) . . . 2_765 ?
N1 C2 C3 O1 -66.3(4) . . . . ?
N2 C8 C9 O3 64.3(4) . . . . ?
N2 C14 S3 Cs2 -93.6(2) . . . 2_675 ?
N2 C14 S3 Cs2 -165.6(2) . . . 1_566 ?
N2 C14 S4 Cs1 -6.8(3) . . . 2_775 ?
N2 C14 S4 Cs1 -122.3(2) . . . 1_566 ?
N2 C14 S4 Cs2 165.9(2) . . . 1_566 ?
N2 C14 S4 Cs2 87.9(2) . . . 2_675 ?
O1 C4 C5 O2 -59.4(4) . . . . ?
O2 C6 C7 N2 166.1(3) . . . . ?
O3 C10 C11 O4 -76.1(4) . . . . ?
O4 C12 C13 N1 174.5(3) . . . . ?
S1 C1 N1 C2 8.7(4) . . . . ?
S1 C1 N1 C13 179.2(2) . . . . ?
S1 C1 S2 Cs1 -40.12(16) . . . . ?
S2 C1 N1 C2 -168.3(2) . . . . ?
S2 C1 N1 C13 2.2(4) . . . . ?
S2 C1 S1 Cs1 46.27(18) . . . . ?
S2 C1 S1 Cs2 -26.0(2) . . . . ?
S3 C14 N2 C7 -6.8(4) . . . . ?
S3 C14 N2 C8 178.9(2) . . . . ?
S3 C14 N2 Cs2 94.1(2) . . . 2_675 ?
S3 C14 S4 Cs1 176.34(8) . . . 2_775 ?
S3 C14 S4 Cs1 60.9(2) . . . 1_566 ?
S3 C14 S4 Cs2 -88.93(17) . . . 2_675 ?
S3 C14 S4 Cs2 -10.96(18) . . . 1_566 ?
S4 C14 N2 C7 176.3(2) . . . . ?
S4 C14 N2 C8 2.0(4) . . . . ?
S4 C14 N2 Cs2 -82.8(2) . . . 2_675 ?
S4 C14 S3 Cs2 83.29(18) . . . 2_675 ?
S4 C14 S3 Cs2 11.31(19) . . . 1_566 ?

_olex2_date_sample_data_collection 2016-02-23
_olex2_submission_special_instructions 'No special instructions were received'
