# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 2032620'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 K2 N2 O11 S2'
_chemical_formula_sum            'C18 H14 K2 N2 O11 S2'
_chemical_formula_weight         576.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N 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                   5.62440(10)
_cell_length_b                   6.10970(10)
_cell_length_c                   15.9088(3)
_cell_angle_alpha                89.883(2)
_cell_angle_beta                 81.215(2)
_cell_angle_gamma                76.999(2)
_cell_volume                     526.121(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1790
_cell_measurement_theta_min      2.8390
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    6.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gray
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             294
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5054
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.872
_diffrn_reflns_theta_min         2.812
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  60.00   0.50    0.05    --   47.20 -37.00 -60.00  172
  2  ω    106.00 132.00   0.50    0.05    --  103.25  30.00 -60.00   52
  3  ω    150.00 176.00   0.50    0.05    --  103.25  30.00 -60.00   52
  4  ω    124.00 152.00   0.50    0.05    --  103.25 109.00-152.00   56
  5  ω     86.00 120.00   0.50    0.05    --  103.25 109.00-152.00   68
  6  ω     86.00 119.00   0.50    0.05    --  103.25  77.00   0.00   66
  7  ω    127.00 168.00   0.50    0.05    --  103.25  77.00   0.00   82
  8  ω     53.00  78.00   0.50    0.05    --  103.25-109.00 112.00   50
  9  ω     77.00 105.00   0.50    0.05    --  103.25 -94.00 120.00   56
 10  ω     35.00  70.00   0.50    0.05    --  103.25 -94.00 120.00   70
 11  ω     34.00 116.00   0.50    0.05    --  103.25-125.00  30.00  164
 12  ω      8.00  68.00   0.50    0.05    --   47.20-109.00 112.00  120
 13  ω    -24.00  22.00   0.50    0.05    --  -47.20  37.00 150.00   92
 14  ω    -58.00 -29.00   0.50    0.05    --  -47.20  37.00 150.00   58
 15  ω    -80.00 -30.00   0.50    0.05    -- -101.00  77.00 150.00  100
 16  ω    -93.00 -28.00   0.50    0.05    -- -101.00 125.00   0.00  130
 17  ω    -66.00 -41.00   0.50    0.05    --  -47.20 109.00-152.00   50
 18  ω     18.00  43.00   0.50    0.05    --   47.20-125.00-180.00   50
 19  ω     63.00  94.00   0.50    0.05    --   47.20-125.00-180.00   62
 20  ω    -95.00 -66.00   0.50    0.05    -- -101.00 109.00-152.00   58
 21  ω   -100.00 -35.00   0.50    0.05    -- -101.00  77.00 -90.00  130
 22  ω   -109.00 -29.00   0.50    0.05    -- -101.00  45.00 -90.00  160
 23  ω   -122.00 -96.00   0.50    0.05    -- -101.00  77.00  30.00   52
 24  ω   -112.00 -32.00   0.50    0.05    -- -101.00  15.00  90.00  160
 25  ω   -107.00 -82.00   0.50    0.05    -- -101.00-109.00 112.00   50
 26  ω   -115.00 -72.00   0.50    0.05    --  -47.20-125.00 120.00   86
 27  ω   -112.00 -72.00   0.50    0.05    --  -47.20-125.00 150.00   80
 28  ω   -168.00 -79.00   0.50    0.05    -- -101.00 -77.00 150.00  178
 29  ω   -104.00 -78.00   0.50    0.05    --  -47.20-125.00 -90.00   52
 30  ω   -121.00 -95.00   0.50    0.05    -- -101.00  77.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0220885000
_diffrn_orient_matrix_UB_12      -0.1027961000
_diffrn_orient_matrix_UB_13      -0.0899815000
_diffrn_orient_matrix_UB_21      -0.2017869000
_diffrn_orient_matrix_UB_22      -0.1268847000
_diffrn_orient_matrix_UB_23      0.0326771000
_diffrn_orient_matrix_UB_31      -0.1994906000
_diffrn_orient_matrix_UB_32      0.2009399000
_diffrn_orient_matrix_UB_33      -0.0211592000
_diffrn_oxdiff_digest_frames     
;
01c0b4ee1f4d838808d31793b6054af70902608ee35
;
_diffrn_oxdiff_digest_hkl        
;
01a8dc1bea4d9dc9843c933dda47da1f08c233
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1895
_reflns_number_total             2063
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         0.287
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.214
_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)+(0.0577P)²+0.4129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 S1-H1
 1.899989 with sigma of 0.02
 K1-H1
 3.59028 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5)
;
_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
K1 K -0.18117(12) 0.76740(10) 0.41688(4) 0.0460(2) Uani 1 1 d D . . . .
S1 S 0.20853(10) 0.13537(10) 0.36733(4) 0.03368(19) Uani 1 1 d D . . . .
O4 O 0.7162(4) 0.6622(3) 0.25711(11) 0.0403(4) Uani 1 1 d . . . . .
O2 O 0.3130(4) -0.0331(3) 0.42431(12) 0.0468(5) Uani 1 1 d . . . . .
O5 O 0.4388(4) 0.1822(4) 0.10102(13) 0.0551(6) Uani 1 1 d . . . . .
N1 N 0.5672(4) 0.4322(3) 0.17721(12) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.0714(5) 0.3399(4) 0.41367(14) 0.0702(8) Uani 1 1 d . . . . .
O1 O 0.0696(4) 0.0484(5) 0.31144(16) 0.0636(7) Uani 1 1 d D . . . .
H1 H -0.045(5) 0.181(3) 0.316(3) 0.095 Uiso 1 1 d DR . . . .
O6 O -0.500000 0.500000 0.500000 0.0677(9) Uani 1 2 d S T P . .
C7 C 0.9141(4) 0.4861(4) 0.03607(14) 0.0259(4) Uani 1 1 d . . . . .
C4 C 0.8972(4) 0.6099(4) 0.11196(14) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.7649(4) 0.3314(4) 0.02947(14) 0.0292(5) Uani 1 1 d . . . . .
C3 C 0.7247(4) 0.5741(4) 0.18816(14) 0.0291(5) Uani 1 1 d . . . . .
C6 C 1.2130(5) 0.7911(4) 0.04496(16) 0.0344(5) Uani 1 1 d . . . . .
H6 H 1.310897 0.894038 0.048019 0.041 Uiso 1 1 calc R . . . .
C5 C 1.0438(5) 0.7620(4) 0.11628(15) 0.0316(5) Uani 1 1 d . . . . .
H5 H 1.030403 0.844915 0.166421 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3760(4) 0.4103(4) 0.24938(15) 0.0323(5) Uani 1 1 d . . . . .
H2A H 0.227765 0.395715 0.227863 0.039 Uiso 1 1 calc R . . . .
H2B H 0.334934 0.545345 0.285530 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5791(5) 0.3064(4) 0.10349(15) 0.0333(5) Uani 1 1 d . . . . .
C1 C 0.4617(4) 0.2079(4) 0.30181(16) 0.0332(5) Uani 1 1 d . . . . .
H1A H 0.575968 0.241481 0.337100 0.040 Uiso 1 1 calc R . . . .
H1B H 0.548297 0.081127 0.264033 0.040 Uiso 1 1 calc R . . . .


_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 K1 4.5258(12) 2_476 ?
K1 K1 4.5209(12) 2_566 ?
K1 S1 3.4874(9) 1_565 ?
K1 S1 3.4593(8) 2_566 ?
K1 O4 2.7978(18) 1_455 ?
K1 O2 2.816(2) 1_465 ?
K1 O2 3.294(2) 1_565 ?
K1 O2 2.910(2) 2_566 ?
K1 O3 2.898(3) 2_566 ?
K1 O3 2.674(2) . ?
K1 O1 2.847(2) 1_565 ?
K1 O6 2.8668(6) . ?
S1 O2 1.454(2) . ?
S1 O3 1.448(2) . ?
S1 O1 1.444(2) . ?
S1 H1 1.718(17) . ?
S1 C1 1.771(2) . ?
O4 C3 1.213(3) . ?
O5 C9 1.216(3) . ?
N1 C3 1.400(3) . ?
N1 C2 1.476(3) . ?
N1 C9 1.388(3) . ?
O1 H1 0.908(9) . ?
C7 C7 1.419(4) 2_765 ?
C7 C4 1.405(3) . ?
C7 C8 1.412(3) . ?
C4 C3 1.481(3) . ?
C4 C5 1.382(3) . ?
C8 C6 1.377(3) 2_765 ?
C8 C9 1.482(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.404(3) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.519(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
K1 K1 K1 107.90(2) 2_566 2_476 ?
S1 K1 K1 99.64(2) 1_565 2_476 ?
S1 K1 K1 58.394(16) 2_566 2_566 ?
S1 K1 K1 55.702(16) 2_566 2_476 ?
S1 K1 K1 108.06(2) 1_565 2_566 ?
S1 K1 S1 91.47(2) 2_566 1_565 ?
O4 K1 K1 114.19(5) 1_455 2_476 ?
O4 K1 K1 121.87(5) 1_455 2_566 ?
O4 K1 S1 164.43(5) 1_455 2_566 ?
O4 K1 S1 102.47(4) 1_455 1_565 ?
O4 K1 O2 150.49(6) 1_455 2_566 ?
O4 K1 O2 118.12(5) 1_455 1_565 ?
O4 K1 O2 76.06(6) 1_455 1_465 ?
O4 K1 O3 153.71(7) 1_455 2_566 ?
O4 K1 O1 79.05(6) 1_455 1_565 ?
O4 K1 O6 91.56(4) 1_455 . ?
O2 K1 K1 128.49(4) 1_465 2_566 ?
O2 K1 K1 82.86(4) 2_566 2_566 ?
O2 K1 K1 38.53(4) 1_465 2_476 ?
O2 K1 K1 83.54(4) 1_565 2_566 ?
O2 K1 K1 106.90(4) 1_565 2_476 ?
O2 K1 K1 37.06(4) 2_566 2_476 ?
O2 K1 S1 114.32(4) 1_465 1_565 ?
O2 K1 S1 77.36(4) 1_565 2_566 ?
O2 K1 S1 92.00(4) 1_465 2_566 ?
O2 K1 S1 24.49(4) 2_566 2_566 ?
O2 K1 S1 24.54(3) 1_565 1_565 ?
O2 K1 S1 82.06(4) 2_566 1_565 ?
O2 K1 O2 133.85(7) 1_465 1_565 ?
O2 K1 O2 75.59(7) 1_465 2_566 ?
O2 K1 O2 77.39(6) 2_566 1_565 ?
O2 K1 O3 110.08(7) 1_465 2_566 ?
O2 K1 O1 105.04(7) 1_465 1_565 ?
O2 K1 O6 66.52(4) 1_465 . ?
O3 K1 K1 34.15(4) 2_566 2_566 ?
O3 K1 K1 77.85(5) 2_566 2_476 ?
O3 K1 K1 37.46(5) . 2_566 ?
O3 K1 K1 138.40(5) . 2_476 ?
O3 K1 S1 95.82(6) . 2_566 ?
O3 K1 S1 24.33(4) 2_566 2_566 ?
O3 K1 S1 111.86(7) . 1_565 ?
O3 K1 S1 98.04(6) 2_566 1_565 ?
O3 K1 O4 85.48(7) . 1_455 ?
O3 K1 O2 76.94(7) 2_566 1_565 ?
O3 K1 O2 132.86(8) . 1_465 ?
O3 K1 O2 48.74(6) 2_566 2_566 ?
O3 K1 O2 93.14(8) . 1_565 ?
O3 K1 O2 120.31(7) . 2_566 ?
O3 K1 O3 71.61(8) . 2_566 ?
O3 K1 O1 113.54(8) . 1_565 ?
O3 K1 O6 71.14(6) . . ?
O1 K1 K1 124.84(6) 1_565 2_566 ?
O1 K1 K1 106.27(6) 1_565 2_476 ?
O1 K1 S1 114.20(5) 1_565 2_566 ?
O1 K1 S1 23.69(5) 1_565 1_565 ?
O1 K1 O2 45.40(6) 1_565 1_565 ?
O1 K1 O2 100.65(7) 1_565 2_566 ?
O1 K1 O3 121.50(8) 1_565 2_566 ?
O1 K1 O6 168.89(5) 1_565 . ?
O6 K1 K1 72.011(17) . 2_476 ?
O6 K1 K1 65.281(15) . 2_566 ?
O6 K1 S1 74.318(16) . 2_566 ?
O6 K1 S1 165.77(2) . 1_565 ?
O6 K1 O2 84.56(4) . 2_566 ?
O6 K1 O2 145.70(4) . 1_565 ?
O6 K1 O3 69.26(6) . 2_566 ?
K1 S1 K1 88.53(2) 2_566 1_545 ?
K1 S1 H1 124.2(14) 2_566 . ?
K1 S1 H1 64.8(15) 1_545 . ?
O2 S1 K1 70.26(9) . 1_545 ?
O2 S1 K1 56.10(9) . 2_566 ?
O2 S1 H1 134.9(14) . . ?
O2 S1 C1 106.44(11) . . ?
O3 S1 K1 102.63(12) . 1_545 ?
O3 S1 K1 55.55(10) . 2_566 ?
O3 S1 O2 111.38(13) . . ?
O3 S1 H1 82.4(6) . . ?
O3 S1 C1 106.04(14) . . ?
O1 S1 K1 138.27(10) . 2_566 ?
O1 S1 K1 52.43(10) . 1_545 ?
O1 S1 O2 112.25(14) . . ?
O1 S1 O3 113.41(17) . . ?
O1 S1 H1 31.9(4) . . ?
O1 S1 C1 106.76(13) . . ?
C1 S1 K1 114.97(9) . 2_566 ?
C1 S1 K1 150.00(9) . 1_545 ?
C1 S1 H1 110.4(17) . . ?
C3 O4 K1 163.44(17) . 1_655 ?
K1 O2 K1 133.85(7) 1_645 1_545 ?
K1 O2 K1 102.61(6) 2_566 1_545 ?
K1 O2 K1 104.41(7) 1_645 2_566 ?
S1 O2 K1 125.56(10) . 1_645 ?
S1 O2 K1 99.41(10) . 2_566 ?
S1 O2 K1 85.20(9) . 1_545 ?
C3 N1 C2 118.20(19) . . ?
C9 N1 C3 124.83(19) . . ?
C9 N1 C2 116.95(19) . . ?
K1 O3 K1 108.39(8) . 2_566 ?
S1 O3 K1 150.89(14) . . ?
S1 O3 K1 100.12(12) . 2_566 ?
K1 O1 H1 102(3) 1_545 . ?
S1 O1 K1 103.88(12) . 1_545 ?
S1 O1 H1 90.9(12) . . ?
K1 O6 K1 180.0 . 2_466 ?
C4 C7 C7 119.9(2) . 2_765 ?
C4 C7 C8 121.6(2) . . ?
C8 C7 C7 118.5(3) . 2_765 ?
C7 C4 C3 119.8(2) . . ?
C5 C4 C7 120.4(2) . . ?
C5 C4 C3 119.8(2) . . ?
C7 C8 C9 118.9(2) . . ?
C6 C8 C7 120.8(2) 2_765 . ?
C6 C8 C9 120.3(2) 2_765 . ?
O4 C3 N1 120.5(2) . . ?
O4 C3 C4 122.8(2) . . ?
N1 C3 C4 116.7(2) . . ?
C8 C6 H6 119.7 2_765 . ?
C8 C6 C5 120.5(2) 2_765 . ?
C5 C6 H6 119.7 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C1 111.84(19) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
O5 C9 N1 120.0(2) . . ?
O5 C9 C8 122.3(2) . . ?
N1 C9 C8 117.8(2) . . ?
S1 C1 H1A 109.4 . . ?
S1 C1 H1B 109.4 . . ?
C2 C1 S1 111.16(16) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?

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 S1 O2 K1 -115.38(15) 2_566 . . 1_645 ?
K1 S1 O2 K1 102.02(7) 2_566 . . 1_545 ?
K1 S1 O2 K1 142.60(14) 1_545 . . 1_645 ?
K1 S1 O2 K1 -102.02(7) 1_545 . . 2_566 ?
K1 S1 O3 K1 -112.4(4) 1_545 . . . ?
K1 S1 O3 K1 79.30(10) 1_545 . . 2_566 ?
K1 S1 O3 K1 168.3(5) 2_566 . . . ?
K1 S1 O1 K1 -24.3(2) 2_566 . . 1_545 ?
K1 S1 C1 C2 -110.92(16) 2_566 . . . ?
K1 S1 C1 C2 110.49(19) 1_545 . . . ?
K1 O4 C3 N1 102.5(6) 1_655 . . . ?
K1 O4 C3 C4 -77.9(6) 1_655 . . . ?
O2 S1 O3 K1 174.1(3) . . . . ?
O2 S1 O3 K1 5.79(16) . . . 2_566 ?
O2 S1 O1 K1 39.18(15) . . . 1_545 ?
O2 S1 C1 C2 -170.65(18) . . . . ?
N1 C2 C1 S1 -162.90(17) . . . . ?
O3 S1 O2 K1 96.26(14) . . . 1_545 ?
O3 S1 O2 K1 -121.14(17) . . . 1_645 ?
O3 S1 O2 K1 -5.76(16) . . . 2_566 ?
O3 S1 O1 K1 -88.14(15) . . . 1_545 ?
O3 S1 C1 C2 -51.9(2) . . . . ?
O1 S1 O2 K1 110.46(16) . . . 1_645 ?
O1 S1 O2 K1 -32.14(13) . . . 1_545 ?
O1 S1 O2 K1 -134.16(12) . . . 2_566 ?
O1 S1 O3 K1 -58.2(4) . . . . ?
O1 S1 O3 K1 133.57(13) . . . 2_566 ?
O1 S1 C1 C2 69.3(2) . . . . ?
C7 C7 C4 C3 -177.6(2) 2_765 . . . ?
C7 C7 C4 C5 1.2(4) 2_765 . . . ?
C7 C7 C8 C6 0.6(4) 2_765 . . 2_765 ?
C7 C7 C8 C9 -178.0(2) 2_765 . . . ?
C7 C4 C3 O4 173.9(2) . . . . ?
C7 C4 C3 N1 -6.4(3) . . . . ?
C7 C4 C5 C6 -0.8(4) . . . . ?
C7 C8 C9 O5 177.3(3) . . . . ?
C7 C8 C9 N1 -2.2(3) . . . . ?
C4 C7 C8 C6 -178.9(2) . . . 2_765 ?
C4 C7 C8 C9 2.5(3) . . . . ?
C8 C7 C4 C3 1.9(3) . . . . ?
C8 C7 C4 C5 -179.3(2) . . . . ?
C8 C6 C5 C4 -0.3(4) 2_765 . . . ?
C3 N1 C2 C1 -95.0(2) . . . . ?
C3 N1 C9 O5 177.6(2) . . . . ?
C3 N1 C9 C8 -2.8(4) . . . . ?
C3 C4 C5 C6 178.0(2) . . . . ?
C6 C8 C9 O5 -1.3(4) 2_765 . . . ?
C6 C8 C9 N1 179.2(2) 2_765 . . . ?
C5 C4 C3 O4 -4.9(4) . . . . ?
C5 C4 C3 N1 174.7(2) . . . . ?
C2 N1 C3 O4 5.7(3) . . . . ?
C2 N1 C3 C4 -174.01(19) . . . . ?
C2 N1 C9 O5 -1.3(4) . . . . ?
C2 N1 C9 C8 178.2(2) . . . . ?
C9 N1 C3 O4 -173.3(2) . . . . ?
C9 N1 C3 C4 7.0(3) . . . . ?
C9 N1 C2 C1 84.0(3) . . . . ?
C1 S1 O2 K1 109.39(10) . . . 2_566 ?
C1 S1 O2 K1 -5.99(17) . . . 1_645 ?
C1 S1 O2 K1 -148.59(9) . . . 1_545 ?
C1 S1 O3 K1 58.7(4) . . . . ?
C1 S1 O3 K1 -109.59(11) . . . 2_566 ?
C1 S1 O1 K1 155.44(10) . . . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 2032621'
loop_
_audit_author_name
_audit_author_address
'Jian-Zhen Liao'
;Pingxiang University
China
;
_audit_update_record             
;
2020-09-18 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Ca N2 O12 S2'
_chemical_formula_sum            'C18 H16 Ca N2 O12 S2'
_chemical_formula_weight         556.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Ca'
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'
Ca Ca 0.3641 1.2855 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8177(3)
_cell_length_b                   28.7454(7)
_cell_length_c                   8.9688(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.766(3)
_cell_angle_gamma                90
_cell_volume                     2152.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4790
_cell_measurement_theta_min      5.4270
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14444
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.173
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 117.00   0.50    0.14    --   47.20  77.00-150.00  184
  2  ω     36.00 114.00   0.50    0.14    --   47.20  37.00-180.00  156
  3  ω     34.00 115.00   0.50    0.54    --  103.25 -45.00 -90.00  162
  4  ω     71.00 103.00   0.50    0.54    --  103.25 -94.00-180.00   64
  5  ω     58.00  83.00   0.50    0.54    --  103.25 -94.00-150.00   50
  6  ω     33.00 108.00   0.50    0.54    --  103.25 -30.00 -90.00  150
  7  ω     57.00  88.00   0.50    0.14    --   47.20-128.00 -32.00   62
  8  ω     40.00  65.00   0.50    0.14    --   47.20-141.00 156.00   50
  9  ω     70.00 127.00   0.50    0.54    --  103.25-141.00 156.00  114
 10  ω     36.00  68.00   0.50    0.54    --  103.25-141.00 156.00   64
 11  ω     92.00 146.00   0.50    0.54    --  103.25  45.00 120.00  108
 12  ω     92.00 175.00   0.50    0.54    --  103.25 125.00 150.00  166
 13  ω    -75.00 -50.00   0.50    0.14    --  -47.20 128.00  42.00   50
 14  ω   -129.00 -37.00   0.50    0.54    -- -101.00 141.00-146.00  184
 15  ω   -170.00-145.00   0.50    0.54    -- -101.00 -61.00  60.00   50
 16  ω   -128.00 -87.00   0.50    0.54    -- -101.00 -61.00  60.00   82
 17  ω   -110.00 -69.00   0.50    0.14    --  -47.20-128.00 -32.00   82
 18  ω   -119.00 -62.00   0.50    0.14    --  -47.20-141.00 156.00  114
 19  ω   -119.00 -94.00   0.50    0.54    -- -101.00-128.00 -32.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0105984000
_diffrn_orient_matrix_UB_12      -0.0533312000
_diffrn_orient_matrix_UB_13      -0.0167674000
_diffrn_orient_matrix_UB_21      0.0187121000
_diffrn_orient_matrix_UB_22      -0.0044481000
_diffrn_orient_matrix_UB_23      0.1761873000
_diffrn_orient_matrix_UB_31      -0.1833088000
_diffrn_orient_matrix_UB_32      0.0026488000
_diffrn_orient_matrix_UB_33      -0.0397686000
_diffrn_oxdiff_digest_frames     
;
014f5038d5fee4f352013a4eceee72670900047456d
;
_diffrn_oxdiff_digest_hkl        
;
011589064a3bff358061f43697dade13caaf20
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3708
_reflns_number_total             4269
_reflns_odcompleteness_completeness 99.92
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.071
_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)+(0.0939P)²+2.7242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.85 with sigma of 0.02
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 H12A-H12B
 1.34 with sigma of 0.04
 H11A-H11B
 1.34 with sigma of 0.04
 Ca1-H12A \\sim Ca1-H12B
 with sigma of 0.02
 Ca1-H11A \\sim Ca1-H11B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C1(H1A,H1B), C11(H11C,H11D)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C18(H18), C9(H9)
;
_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
Ca1 Ca 0.55916(8) 0.75401(2) 0.25409(8) 0.0314(2) Uani 1 1 d D . . . .
S1 S 0.80441(9) 0.65879(3) 0.49571(9) 0.0294(2) Uani 1 1 d . . . . .
S2 S 0.14414(10) 0.71969(3) 0.14821(11) 0.0369(2) Uani 1 1 d . . . . .
O2 O 0.8547(3) 0.62053(9) 0.4197(3) 0.0393(6) Uani 1 1 d . . . . .
O5 O 0.6660(3) 0.51708(10) 0.6148(3) 0.0466(7) Uani 1 1 d . . . . .
O4 O 0.7013(4) 0.63077(9) 0.9739(4) 0.0496(7) Uani 1 1 d . . . . .
O3 O 0.9389(3) 0.68252(10) 0.6065(4) 0.0501(7) Uani 1 1 d . . . . .
O6 O 0.3061(4) 0.73012(12) 0.2416(4) 0.0572(8) Uani 1 1 d . . . . .
O1 O 0.6976(4) 0.69056(11) 0.3843(4) 0.0545(8) Uani 1 1 d . . . . .
O10 O 0.2836(4) 0.62000(10) 0.5757(4) 0.0540(7) Uani 1 1 d . . . . .
O12 O 0.7874(4) 0.79084(12) 0.2197(5) 0.0591(8) Uani 1 1 d D . . . .
H12A H 0.785(5) 0.8188(9) 0.187(7) 0.089 Uiso 1 1 d DR . . . .
H12B H 0.853(5) 0.7770(12) 0.184(7) 0.089 Uiso 1 1 d DR . . . .
O9 O 0.0215(4) 0.56385(11) 0.0881(4) 0.0593(8) Uani 1 1 d . . . . .
N2 N 0.1539(4) 0.59161(11) 0.3326(4) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.6922(3) 0.57288(10) 0.8009(4) 0.0349(6) Uani 1 1 d . . . . .
O7 O 0.1338(4) 0.70507(12) -0.0090(3) 0.0602(8) Uani 1 1 d . . . . .
O8 O 0.0346(5) 0.75679(12) 0.1456(6) 0.0840(14) Uani 1 1 d . . . . .
C13 C 0.1296(4) 0.55207(11) 0.5653(4) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.7901(4) 0.60132(13) 0.7286(4) 0.0369(8) Uani 1 1 d . . . . .
H2A H 0.846344 0.580888 0.678028 0.044 Uiso 1 1 calc R . . . .
H2B H 0.869681 0.618374 0.810571 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6410(4) 0.52945(12) 0.7350(4) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.5840(4) 0.56005(11) 1.0182(4) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.1631(4) 0.54946(13) 0.7258(4) 0.0376(7) Uani 1 1 d . . . . .
H17 H 0.226764 0.572123 0.790291 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6628(4) 0.59131(12) 0.9326(4) 0.0359(7) Uani 1 1 d . . . . .
C12 C 0.1955(4) 0.59063(13) 0.4961(5) 0.0399(8) Uani 1 1 d . . . . .
O11 O 0.5373(7) 0.70854(18) 0.0336(5) 0.1036(19) Uani 1 1 d D . . . .
H11A H 0.611(6) 0.692(3) 0.019(6) 0.155 Uiso 1 1 d DR . . . .
H11B H 0.476(8) 0.713(3) -0.059(3) 0.155 Uiso 1 1 d DR . . . .
C8 C 0.5606(4) 0.57465(13) 1.1553(4) 0.0392(8) Uani 1 1 d . . . . .
H8 H 0.591714 0.604394 1.193871 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0545(5) 0.55952(13) 0.2300(4) 0.0401(8) Uani 1 1 d . . . . .
C10 C 0.0873(4) 0.67165(13) 0.2396(5) 0.0392(8) Uani 1 1 d . . . . .
H10A H 0.081081 0.680944 0.341436 0.047 Uiso 1 1 calc R . . . .
H10B H -0.017973 0.661040 0.175674 0.047 Uiso 1 1 calc R . . . .
C1 C 0.6896(4) 0.63544(12) 0.6081(4) 0.0364(7) Uani 1 1 d . . . . .
H1A H 0.653448 0.660396 0.661225 0.044 Uiso 1 1 calc R . . . .
H1B H 0.595912 0.619731 0.538911 0.044 Uiso 1 1 calc R . . . .
C11 C 0.2070(5) 0.63210(13) 0.2612(5) 0.0462(9) Uani 1 1 d . . . . .
H11C H 0.216103 0.623400 0.159910 0.055 Uiso 1 1 calc R . . . .
H11D H 0.311531 0.642217 0.328523 0.055 Uiso 1 1 calc R . . . .
C5 C 0.5369(4) 0.51495(11) 0.9590(4) 0.0299(7) Uani 1 1 d . . . . .
C14 C 0.0300(4) 0.51830(11) 0.4658(4) 0.0305(7) Uani 1 1 d . . . . .
C6 C 0.5591(4) 0.49897(12) 0.8188(4) 0.0318(7) Uani 1 1 d . . . . .
C15 C -0.0081(4) 0.52066(12) 0.3016(4) 0.0325(7) Uani 1 1 d . . . . .
C18 C 0.1021(4) 0.51299(13) 0.7929(4) 0.0382(8) Uani 1 1 d . . . . .
H18 H 0.125197 0.511521 0.901514 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4898(5) 0.54462(13) 1.2366(4) 0.0396(8) Uani 1 1 d . . . . .
H9 H 0.475773 0.554532 1.330035 0.048 Uiso 1 1 calc R . . . .


_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
Ca1 S2 3.4530(11) 4_676 ?
Ca1 O3 2.303(3) 4_575 ?
Ca1 O6 2.303(3) . ?
Ca1 O1 2.294(3) . ?
Ca1 O12 2.381(3) . ?
Ca1 O7 2.330(3) 4_676 ?
Ca1 O11 2.326(4) . ?
S1 O2 1.437(3) . ?
S1 O3 1.450(3) . ?
S1 O1 1.454(3) . ?
S1 C1 1.774(3) . ?
S2 O6 1.436(3) . ?
S2 O7 1.446(3) . ?
S2 O8 1.434(3) . ?
S2 C10 1.759(3) . ?
O5 C7 1.221(4) . ?
O4 C3 1.208(4) . ?
O10 C12 1.212(5) . ?
O12 H12A 0.853(19) . ?
O12 H12B 0.844(19) . ?
O9 C16 1.217(5) . ?
N2 C12 1.392(5) . ?
N2 C16 1.395(5) . ?
N2 C11 1.476(5) . ?
N1 C2 1.482(4) . ?
N1 C7 1.393(5) . ?
N1 C3 1.393(5) . ?
C13 C17 1.375(5) . ?
C13 C12 1.478(5) . ?
C13 C14 1.416(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.517(5) . ?
C7 C6 1.484(5) . ?
C4 C3 1.491(5) . ?
C4 C8 1.377(5) . ?
C4 C5 1.412(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(5) . ?
O11 H11A 0.86(2) . ?
O11 H11B 0.84(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(5) . ?
C16 C15 1.481(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C5 C5 1.418(6) 3_667 ?
C5 C6 1.410(5) . ?
C14 C14 1.405(7) 3_566 ?
C14 C15 1.403(5) . ?
C6 C9 1.366(5) 3_667 ?
C15 C18 1.374(5) 3_566 ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?

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
O3 Ca1 S2 108.86(8) 4_575 4_676 ?
O3 Ca1 O12 79.93(11) 4_575 . ?
O3 Ca1 O7 93.84(11) 4_575 4_676 ?
O3 Ca1 O11 93.41(13) 4_575 . ?
O6 Ca1 S2 90.16(9) . 4_676 ?
O6 Ca1 O3 87.06(12) . 4_575 ?
O6 Ca1 O12 166.62(12) . . ?
O6 Ca1 O7 100.36(13) . 4_676 ?
O6 Ca1 O11 88.68(19) . . ?
O1 Ca1 S2 75.43(9) . 4_676 ?
O1 Ca1 O3 173.57(11) . 4_575 ?
O1 Ca1 O6 97.83(12) . . ?
O1 Ca1 O12 94.92(12) . . ?
O1 Ca1 O7 89.39(12) . 4_676 ?
O1 Ca1 O11 82.58(13) . . ?
O12 Ca1 S2 96.96(10) . 4_676 ?
O7 Ca1 S2 18.49(9) 4_676 4_676 ?
O7 Ca1 O12 83.75(14) 4_676 . ?
O11 Ca1 S2 157.61(12) . 4_676 ?
O11 Ca1 O12 89.0(2) . . ?
O11 Ca1 O7 168.68(15) . 4_676 ?
O2 S1 O3 112.07(17) . . ?
O2 S1 O1 112.66(17) . . ?
O2 S1 C1 107.42(16) . . ?
O3 S1 O1 112.45(19) . . ?
O3 S1 C1 106.23(18) . . ?
O1 S1 C1 105.44(17) . . ?
O6 S2 Ca1 113.52(14) . 4_575 ?
O6 S2 O7 111.6(2) . . ?
O6 S2 C10 105.73(18) . . ?
O7 S2 Ca1 30.73(13) . 4_575 ?
O7 S2 C10 106.74(19) . . ?
O8 S2 Ca1 84.1(2) . 4_575 ?
O8 S2 O6 113.1(3) . . ?
O8 S2 O7 111.7(3) . . ?
O8 S2 C10 107.4(2) . . ?
C10 S2 Ca1 130.41(14) . 4_575 ?
S1 O3 Ca1 153.0(2) . 4_676 ?
S2 O6 Ca1 149.0(2) . . ?
S1 O1 Ca1 165.9(2) . . ?
Ca1 O12 H12A 122(3) . . ?
Ca1 O12 H12B 123(3) . . ?
H12A O12 H12B 105(4) . . ?
C12 N2 C16 125.3(3) . . ?
C12 N2 C11 117.4(3) . . ?
C16 N2 C11 117.0(3) . . ?
C7 N1 C2 117.6(3) . . ?
C3 N1 C2 117.1(3) . . ?
C3 N1 C7 125.3(3) . . ?
S2 O7 Ca1 130.8(2) . 4_575 ?
C17 C13 C12 120.0(3) . . ?
C17 C13 C14 120.2(3) . . ?
C14 C13 C12 119.8(3) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C1 112.3(3) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
O5 C7 N1 120.7(3) . . ?
O5 C7 C6 122.1(3) . . ?
N1 C7 C6 117.3(3) . . ?
C8 C4 C3 120.3(3) . . ?
C8 C4 C5 120.4(3) . . ?
C5 C4 C3 119.3(3) . . ?
C13 C17 H17 119.7 . . ?
C13 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
O4 C3 N1 120.5(3) . . ?
O4 C3 C4 122.7(3) . . ?
N1 C3 C4 116.9(3) . . ?
O10 C12 N2 120.6(3) . . ?
O10 C12 C13 122.6(4) . . ?
N2 C12 C13 116.8(3) . . ?
Ca1 O11 H11A 126(3) . . ?
Ca1 O11 H11B 127(3) . . ?
H11A O11 H11B 102(4) . . ?
C4 C8 H8 120.1 . . ?
C4 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
O9 C16 N2 120.7(3) . . ?
O9 C16 C15 122.2(4) . . ?
N2 C16 C15 117.1(3) . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 S2 110.9(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
S1 C1 H1A 109.7 . . ?
S1 C1 H1B 109.7 . . ?
C2 C1 S1 109.9(2) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C11 C10 109.9(3) . . ?
N2 C11 H11C 109.7 . . ?
N2 C11 H11D 109.7 . . ?
C10 C11 H11C 109.7 . . ?
C10 C11 H11D 109.7 . . ?
H11C C11 H11D 108.2 . . ?
C4 C5 C5 119.3(4) . 3_667 ?
C6 C5 C4 121.7(3) . . ?
C6 C5 C5 118.9(4) . 3_667 ?
C14 C14 C13 118.8(4) 3_566 . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C14 119.9(4) . 3_566 ?
C5 C6 C7 119.3(3) . . ?
C9 C6 C7 120.4(3) 3_667 . ?
C9 C6 C5 120.3(3) 3_667 . ?
C14 C15 C16 119.6(3) . . ?
C18 C15 C16 119.9(3) 3_566 . ?
C18 C15 C14 120.4(3) 3_566 . ?
C17 C18 H18 120.0 . . ?
C15 C18 C17 120.1(3) 3_566 . ?
C15 C18 H18 120.0 3_566 . ?
C8 C9 H9 119.4 . . ?
C6 C9 C8 121.2(3) 3_667 . ?
C6 C9 H9 119.4 3_667 . ?

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
Ca1 S2 O6 Ca1 -6.0(5) 4_575 . . . ?
Ca1 S2 C10 C11 88.1(3) 4_575 . . . ?
S2 C10 C11 N2 -177.9(3) . . . . ?
O2 S1 O3 Ca1 157.5(4) . . . 4_676 ?
O2 S1 O1 Ca1 -147.3(8) . . . . ?
O2 S1 C1 C2 59.3(3) . . . . ?
O5 C7 C6 C5 178.6(3) . . . . ?
O5 C7 C6 C9 0.6(5) . . . 3_667 ?
O3 S1 O1 Ca1 -19.4(9) . . . . ?
O3 S1 C1 C2 -60.8(3) . . . . ?
O6 S2 O7 Ca1 -100.0(3) . . . 4_575 ?
O6 S2 C10 C11 -53.6(4) . . . . ?
O1 S1 O3 Ca1 29.4(5) . . . 4_676 ?
O1 S1 C1 C2 179.7(3) . . . . ?
O9 C16 C15 C14 -178.0(4) . . . . ?
O9 C16 C15 C18 2.5(5) . . . 3_566 ?
N2 C16 C15 C14 1.8(5) . . . . ?
N2 C16 C15 C18 -177.7(3) . . . 3_566 ?
N1 C2 C1 S1 -167.0(3) . . . . ?
N1 C7 C6 C5 0.0(5) . . . . ?
N1 C7 C6 C9 -178.0(3) . . . 3_667 ?
O7 S2 O6 Ca1 27.3(5) . . . . ?
O7 S2 C10 C11 65.4(3) . . . . ?
O8 S2 O6 Ca1 -99.7(5) . . . . ?
O8 S2 O7 Ca1 27.8(3) . . . 4_575 ?
O8 S2 C10 C11 -174.6(3) . . . . ?
C13 C17 C18 C15 0.1(5) . . . 3_566 ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C13 C14 C15 C18 178.6(3) . . . 3_566 ?
C2 N1 C7 O5 -5.5(5) . . . . ?
C2 N1 C7 C6 173.2(3) . . . . ?
C2 N1 C3 O4 7.8(5) . . . . ?
C2 N1 C3 C4 -171.8(3) . . . . ?
C7 N1 C2 C1 94.6(4) . . . . ?
C7 N1 C3 O4 -174.2(3) . . . . ?
C7 N1 C3 C4 6.3(5) . . . . ?
C4 C8 C9 C6 -1.0(6) . . . 3_667 ?
C4 C5 C6 C7 2.9(5) . . . . ?
C4 C5 C6 C9 -179.1(3) . . . 3_667 ?
C17 C13 C12 O10 2.4(5) . . . . ?
C17 C13 C12 N2 -178.7(3) . . . . ?
C17 C13 C14 C14 -1.6(6) . . . 3_566 ?
C17 C13 C14 C15 178.9(3) . . . . ?
C3 N1 C2 C1 -87.2(4) . . . . ?
C3 N1 C7 O5 176.5(3) . . . . ?
C3 N1 C7 C6 -4.8(5) . . . . ?
C3 C4 C8 C9 -178.5(3) . . . . ?
C3 C4 C5 C5 179.5(4) . . . 3_667 ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C12 N2 C16 O9 178.1(4) . . . . ?
C12 N2 C16 C15 -1.7(5) . . . . ?
C12 N2 C11 C10 -85.2(4) . . . . ?
C12 C13 C17 C18 -179.7(3) . . . . ?
C12 C13 C14 C14 179.4(3) . . . 3_566 ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C8 C4 C3 O4 -3.9(6) . . . . ?
C8 C4 C3 N1 175.7(3) . . . . ?
C8 C4 C5 C5 0.9(6) . . . 3_667 ?
C8 C4 C5 C6 179.9(3) . . . . ?
C16 N2 C12 O10 179.6(4) . . . . ?
C16 N2 C12 C13 0.6(5) . . . . ?
C16 N2 C11 C10 89.5(4) . . . . ?
C10 S2 O6 Ca1 143.0(4) . . . . ?
C10 S2 O7 Ca1 144.9(2) . . . 4_575 ?
C1 S1 O3 Ca1 -85.5(4) . . . 4_676 ?
C1 S1 O1 Ca1 95.9(8) . . . . ?
C11 N2 C12 O10 -6.2(5) . . . . ?
C11 N2 C12 C13 174.7(3) . . . . ?
C11 N2 C16 O9 4.0(5) . . . . ?
C11 N2 C16 C15 -175.8(3) . . . . ?
C5 C4 C3 O4 177.5(3) . . . . ?
C5 C4 C3 N1 -2.9(5) . . . . ?
C5 C4 C8 C9 0.0(6) . . . . ?
C5 C5 C6 C7 -178.0(4) 3_667 . . . ?
C5 C5 C6 C9 0.0(6) 3_667 . . 3_667 ?
C14 C13 C17 C18 1.3(5) . . . . ?
C14 C13 C12 O10 -178.7(3) . . . . ?
C14 C13 C12 N2 0.3(5) . . . . ?
C14 C14 C15 C16 179.5(4) 3_566 . . . ?
C14 C14 C15 C18 -0.9(6) 3_566 . . 3_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.618
