# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2407675'
loop_
_audit_author_name
_audit_author_address
'Longyun Xu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H16 Ca N2 O10 S2'
_chemical_formula_sum            'C10 H16 Ca N2 O10 S2'
_chemical_formula_weight         428.45
_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'
Ca Ca 0.2262 0.3064 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.986(3)
_cell_length_b                   11.274(5)
_cell_length_c                   11.590(5)
_cell_angle_alpha                67.534(14)
_cell_angle_beta                 89.112(15)
_cell_angle_gamma                88.670(15)
_cell_volume                     843.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.805
_cell_measurement_theta_min      2.917
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.8978.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20058
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.90
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2748
_reflns_number_total             3880
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Ca01-H7A \\sim Ca01-H7B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B)
3.b Rotating group:
 O8(H8A), O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C3(H3), C7(H7), C1(H1), C5(H5), C8(H8), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca01 Ca 0.39037(7) 0.19706(5) 0.77237(5) 0.02106(14) Uani 1 1 d D . .
S2 S 0.89303(9) 0.07025(6) 0.80000(6) 0.02175(15) Uani 1 1 d . . .
S1 S 0.69294(9) 0.48449(6) 0.68187(6) 0.02466(16) Uani 1 1 d . . .
O3 O 0.6299(3) 0.35754(17) 0.69622(17) 0.0301(4) Uani 1 1 d . . .
O4 O 0.7099(2) 0.09626(17) 0.84830(16) 0.0270(4) Uani 1 1 d . . .
O2 O 0.5452(3) 0.58318(17) 0.62971(17) 0.0335(5) Uani 1 1 d . . .
O5 O 1.0406(2) 0.15923(17) 0.79858(16) 0.0267(4) Uani 1 1 d . . .
O8 O 0.3569(3) 0.19678(18) 0.97840(17) 0.0263(4) Uani 1 1 d . . .
H8A H 0.3451 0.2736 0.9742 0.040 Uiso 1 1 d R . .
O10 O 0.3844(3) 0.1887(2) 0.5767(2) 0.0340(5) Uani 1 1 d . . .
O9 O 0.3585(3) -0.03304(17) 0.85340(17) 0.0338(5) Uani 1 1 d . . .
H9A H 0.2457 -0.0529 0.8831 0.051 Uiso 1 1 d R . .
H9B H 0.4317 -0.0676 0.9163 0.051 Uiso 1 1 d R . .
O1 O 0.8752(3) 0.51642(19) 0.61845(18) 0.0370(5) Uani 1 1 d . . .
O6 O 0.9537(3) -0.06394(17) 0.86295(17) 0.0302(4) Uani 1 1 d . . .
O7 O 0.2336(3) 0.40341(18) 0.6927(2) 0.0386(5) Uani 1 1 d G . .
H7A H 0.1182 0.4186 0.6685 0.058 Uiso 1 1 d GD . .
H7B H 0.2930 0.4704 0.6475 0.058 Uiso 1 1 d GD . .
N4 N 0.7386(3) 0.0066(2) 0.4974(2) 0.0367(6) Uani 1 1 d . . .
N1 N 0.7057(3) 0.5796(2) 0.9819(2) 0.0362(6) Uani 1 1 d . . .
C6 C 0.7747(4) 0.4719(3) 1.0698(3) 0.0371(7) Uani 1 1 d . . .
H6 H 0.7894 0.4696 1.1502 0.045 Uiso 1 1 calc R . .
C10 C 0.6833(4) 0.5800(3) 0.8675(3) 0.0316(6) Uani 1 1 d . . .
H10 H 0.6349 0.6542 0.8056 0.038 Uiso 1 1 calc R . .
C3 C 0.8914(4) 0.2092(3) 0.5465(2) 0.0298(6) Uani 1 1 d . . .
H3 H 0.9433 0.2766 0.5624 0.036 Uiso 1 1 calc R . .
C9 C 0.7284(4) 0.4758(2) 0.8365(2) 0.0263(6) Uani 1 1 d . . .
C7 C 0.8251(4) 0.3640(3) 1.0464(3) 0.0355(7) Uani 1 1 d . . .
H7 H 0.8740 0.2912 1.1099 0.043 Uiso 1 1 calc R . .
C1 C 0.7744(4) 0.1199(3) 0.4061(3) 0.0398(7) Uani 1 1 d . . .
H1 H 0.7467 0.1305 0.3245 0.048 Uiso 1 1 calc R . .
C4 C 0.8531(3) 0.0936(2) 0.6421(2) 0.0227(6) Uani 1 1 d . . .
C5 C 0.7777(4) -0.0043(3) 0.6136(3) 0.0317(6) Uani 1 1 d . . .
H5 H 0.7530 -0.0819 0.6788 0.038 Uiso 1 1 calc R . .
C8 C 0.8021(4) 0.3652(3) 0.9278(3) 0.0314(6) Uani 1 1 d . . .
H8 H 0.8352 0.2938 0.9098 0.038 Uiso 1 1 calc R . .
C2 C 0.8501(4) 0.2213(3) 0.4267(3) 0.0373(7) Uani 1 1 d . . .
H2 H 0.8733 0.2980 0.3599 0.045 Uiso 1 1 calc R . .
H8B H 0.273(4) 0.157(3) 1.012(3) 0.034(10) Uiso 1 1 d . . .
H10A H 0.396(5) 0.249(3) 0.524(3) 0.042(12) Uiso 1 1 d . . .
H10B H 0.343(5) 0.135(4) 0.555(3) 0.058(12) 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
Ca01 O3 2.393(2) . ?
Ca01 O4 2.496(2) . ?
Ca01 O5 2.485(2) 1_455 ?
Ca01 O8 2.395(2) . ?
Ca01 O10 2.307(2) . ?
Ca01 O9 2.412(2) . ?
Ca01 O7 2.395(2) . ?
Ca01 H8B 2.75(3) . ?
Ca01 H10A 2.71(3) . ?
S2 O4 1.4567(19) . ?
S2 O5 1.4504(18) . ?
S2 O6 1.4618(19) . ?
S2 C4 1.772(3) . ?
S1 O3 1.4543(19) . ?
S1 O2 1.456(2) . ?
S1 O1 1.442(2) . ?
S1 C9 1.778(3) . ?
O5 Ca01 2.485(2) 1_655 ?
O8 H8A 0.8512 . ?
O8 H8B 0.75(3) . ?
O10 H10A 0.72(3) . ?
O10 H10B 0.80(4) . ?
O9 H9A 0.8543 . ?
O9 H9B 0.8546 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8501 . ?
N4 C1 1.337(4) . ?
N4 C5 1.336(4) . ?
N1 C6 1.337(4) . ?
N1 C10 1.335(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C3 C2 1.377(4) . ?
C9 C8 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C4 C5 1.385(4) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 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 Ca01 O4 71.09(7) . . ?
O3 Ca01 O5 144.71(7) . 1_455 ?
O3 Ca01 O8 98.00(7) . . ?
O3 Ca01 O9 140.49(7) . . ?
O3 Ca01 O7 71.65(7) . . ?
O3 Ca01 H8B 112.6(6) . . ?
O3 Ca01 H10A 77.3(7) . . ?
O4 Ca01 H8B 91.3(6) . . ?
O4 Ca01 H10A 104.9(7) . . ?
O5 Ca01 O4 143.11(6) 1_455 . ?
O5 Ca01 H8B 68.9(6) 1_455 . ?
O5 Ca01 H10A 95.2(7) 1_455 . ?
O8 Ca01 O4 83.95(7) . . ?
O8 Ca01 O5 82.08(7) . 1_455 ?
O8 Ca01 O9 90.62(7) . . ?
O8 Ca01 O7 88.83(8) . . ?
O8 Ca01 H8B 14.8(6) . . ?
O8 Ca01 H10A 167.7(7) . . ?
O10 Ca01 O3 88.32(8) . . ?
O10 Ca01 O4 101.13(8) . . ?
O10 Ca01 O5 90.97(7) . 1_455 ?
O10 Ca01 O8 172.96(8) . . ?
O10 Ca01 O9 86.41(8) . . ?
O10 Ca01 O7 90.23(9) . . ?
O10 Ca01 H8B 158.4(6) . . ?
O10 Ca01 H10A 13.8(7) . . ?
O9 Ca01 O4 71.63(7) . . ?
O9 Ca01 O5 74.56(7) . 1_455 ?
O9 Ca01 H8B 80.7(6) . . ?
O9 Ca01 H10A 100.2(7) . . ?
O7 Ca01 O4 140.55(7) . . ?
O7 Ca01 O5 73.07(7) . 1_455 ?
O7 Ca01 O9 147.39(7) . . ?
O7 Ca01 H8B 91.3(6) . . ?
O7 Ca01 H10A 78.9(7) . . ?
H8B Ca01 H10A 163.4(9) . . ?
O4 S2 O6 111.56(11) . . ?
O4 S2 C4 106.07(11) . . ?
O5 S2 O4 113.25(11) . . ?
O5 S2 O6 112.70(11) . . ?
O5 S2 C4 106.40(11) . . ?
O6 S2 C4 106.22(12) . . ?
O3 S1 O2 112.55(12) . . ?
O3 S1 C9 105.17(12) . . ?
O2 S1 C9 105.36(12) . . ?
O1 S1 O3 112.75(12) . . ?
O1 S1 O2 113.60(12) . . ?
O1 S1 C9 106.56(12) . . ?
S1 O3 Ca01 147.63(12) . . ?
S2 O4 Ca01 140.13(11) . . ?
S2 O5 Ca01 143.42(11) . 1_655 ?
Ca01 O8 H8A 109.6 . . ?
Ca01 O8 H8B 111(2) . . ?
H8A O8 H8B 111.3 . . ?
Ca01 O10 H10A 116(3) . . ?
Ca01 O10 H10B 130(2) . . ?
H10A O10 H10B 111(4) . . ?
Ca01 O9 H9A 109.7 . . ?
Ca01 O9 H9B 109.7 . . ?
H9A O9 H9B 104.3 . . ?
Ca01 O7 H7A 126.1 . . ?
Ca01 O7 H7B 121.4 . . ?
H7A O7 H7B 104.5 . . ?
C5 N4 C1 116.5(2) . . ?
C10 N1 C6 117.4(2) . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C7 122.9(3) . . ?
C7 C6 H6 118.5 . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C9 123.4(3) . . ?
C9 C10 H10 118.3 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.7(3) . . ?
C10 C9 S1 120.4(2) . . ?
C10 C9 C8 118.7(3) . . ?
C8 C9 S1 120.9(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
N4 C1 H1 118.3 . . ?
N4 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C3 C4 S2 121.2(2) . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 S2 119.8(2) . . ?
N4 C5 C4 123.6(3) . . ?
N4 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C9 C8 H8 120.9 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 H8 120.9 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?

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
S2 C4 C5 N4 178.2(2) . . . . ?
S1 C9 C8 C7 -179.5(2) . . . . ?
O3 Ca01 O4 S2 -63.02(17) . . . . ?
O3 S1 C9 C10 -143.4(2) . . . . ?
O3 S1 C9 C8 36.8(3) . . . . ?
O4 Ca01 O3 S1 -129.4(2) . . . . ?
O4 S2 O5 Ca01 167.65(15) . . . 1_655 ?
O4 S2 C4 C3 95.2(2) . . . . ?
O4 S2 C4 C5 -83.2(2) . . . . ?
O2 S1 O3 Ca01 -50.1(2) . . . . ?
O2 S1 C9 C10 -24.2(2) . . . . ?
O2 S1 C9 C8 156.0(2) . . . . ?
O5 Ca01 O3 S1 38.9(3) 1_455 . . . ?
O5 Ca01 O4 S2 128.21(16) 1_455 . . . ?
O5 S2 O4 Ca01 101.69(17) . . . . ?
O5 S2 C4 C3 -25.6(2) . . . . ?
O5 S2 C4 C5 156.0(2) . . . . ?
O8 Ca01 O3 S1 -48.6(2) . . . . ?
O8 Ca01 O4 S2 -163.64(17) . . . . ?
O10 Ca01 O3 S1 128.2(2) . . . . ?
O10 Ca01 O4 S2 21.30(19) . . . . ?
O9 Ca01 O3 S1 -149.47(19) . . . . ?
O9 Ca01 O4 S2 103.68(18) . . . . ?
O1 S1 O3 Ca01 179.77(19) . . . . ?
O1 S1 C9 C10 96.7(2) . . . . ?
O1 S1 C9 C8 -83.1(2) . . . . ?
O6 S2 O4 Ca01 -129.89(16) . . . . ?
O6 S2 O5 Ca01 39.8(2) . . . 1_655 ?
O6 S2 C4 C3 -145.9(2) . . . . ?
O6 S2 C4 C5 35.6(2) . . . . ?
O7 Ca01 O3 S1 37.4(2) . . . . ?
O7 Ca01 O4 S2 -82.9(2) . . . . ?
N4 C1 C2 C3 -0.5(5) . . . . ?
N1 C6 C7 C8 -0.7(4) . . . . ?
N1 C10 C9 S1 179.7(2) . . . . ?
N1 C10 C9 C8 -0.5(4) . . . . ?
C6 N1 C10 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C10 N1 C6 C7 0.9(4) . . . . ?
C10 C9 C8 C7 0.7(4) . . . . ?
C3 C4 C5 N4 -0.3(4) . . . . ?
C9 S1 O3 Ca01 64.1(2) . . . . ?
C1 N4 C5 C4 -0.6(4) . . . . ?
C4 S2 O4 Ca01 -14.6(2) . . . . ?
C4 S2 O5 Ca01 -76.21(19) . . . 1_655 ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C5 N4 C1 C2 0.9(5) . . . . ?
C2 C3 C4 S2 -177.7(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
