# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_exp_10084
_database_code_depnum_ccdc_archive 'CCDC 2252482'
loop_
_audit_author_name
_audit_author_address
'Jing Lu'
;Liaocheng University
China
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Ca O7'
_chemical_formula_weight         258.24

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1121(2)
_cell_length_b                   21.6576(7)
_cell_length_c                   6.5900(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.236(3)
_cell_angle_gamma                90
_cell_volume                     1014.30(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4022
_cell_measurement_theta_min      6.5260
_cell_measurement_theta_max      71.2550

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.582
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_min  0.13492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7967
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         67.206
_diffrn_reflns_theta_full        67.206
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1816
_reflns_number_gt                1716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+0.8351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1816
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.2754(3) 0.18366(7) -0.1592(2) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.2519(2) 0.18452(7) 0.1711(2) 0.0213(4) Uani 1 1 d . . . . .
Ca1 Ca 0.33516(6) 0.28565(2) 0.00543(6) 0.0153(2) Uani 1 1 d . . . . .
O4 O 0.2239(3) -0.14022(7) 0.1678(3) 0.0243(4) Uani 1 1 d . . . . .
O6 O 0.5343(3) 0.37356(7) -0.0019(3) 0.0241(4) Uani 1 1 d . . . . .
H6A H 0.610975 0.372733 0.100298 0.036 Uiso 1 1 d R U . . .
H6B H 0.595215 0.373132 -0.110302 0.036 Uiso 1 1 d R U . . .
O3 O 0.2409(3) -0.13904(7) -0.1679(3) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.2589(3) 0.15558(10) 0.0062(3) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.2493(3) 0.08629(10) 0.0065(3) 0.0157(5) Uani 1 1 d . . . . .
C6 C 0.2152(4) -0.01015(11) 0.1823(4) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.196200 -0.031522 0.302193 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2334(3) -0.11250(10) 0.0009(3) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.2381(3) -0.04262(10) 0.0033(3) 0.0167(5) Uani 1 1 d . . . . .
O5 O 0.0191(3) 0.32349(12) 0.0040(3) 0.0462(6) Uani 1 1 d . . . . .
H5A H -0.044909 0.335703 -0.099922 0.069 Uiso 1 1 d R U . . .
H5B H -0.037974 0.332902 0.110659 0.069 Uiso 1 1 d R U . . .
C4 C 0.2657(4) -0.00996(11) -0.1741(4) 0.0237(5) Uani 1 1 d . . . . .
H4 H 0.280418 -0.031207 -0.295030 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2204(4) 0.05409(11) 0.1841(4) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.204511 0.075417 0.304735 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2716(4) 0.05404(11) -0.1730(4) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.290473 0.075408 -0.292889 0.028 Uiso 1 1 calc R U . . .
O7 O 0.5929(2) 0.24923(8) 0.2517(3) 0.0229(4) Uani 1 1 d . . . . .
H7A H 0.661669 0.279093 0.293441 0.034 Uiso 1 1 d R U . . .
H7B H 0.662152 0.220229 0.210166 0.034 Uiso 1 1 d R U . . .


_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
O1 C1 1.257(3) . ?
O1 Ca1 2.3624(16) 4_565 ?
O1 Ca1 2.4901(16) . ?
O2 C1 1.257(3) . ?
O2 Ca1 2.3497(17) 4_566 ?
O2 Ca1 2.5278(16) . ?
Ca1 O6 2.3746(17) . ?
Ca1 O5 2.392(2) . ?
Ca1 O7 2.5267(18) . ?
Ca1 O7 2.6394(18) 4_565 ?
Ca1 C1 2.869(2) . ?
Ca1 Ca1 3.6389(3) 4_565 ?
Ca1 Ca1 3.6389(3) 4_566 ?
O4 C8 1.257(3) . ?
O3 C8 1.255(3) . ?
C1 C2 1.502(3) . ?
C2 C7 1.385(3) . ?
C2 C3 1.388(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.392(3) . ?
C8 C5 1.514(3) . ?
C5 C4 1.387(3) . ?
C4 C3 1.387(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
C1 O1 Ca1 166.70(14) . 4_565 ?
C1 O1 Ca1 94.10(13) . . ?
Ca1 O1 Ca1 97.13(5) 4_565 . ?
C1 O2 Ca1 158.54(15) . 4_566 ?
C1 O2 Ca1 92.34(12) . . ?
Ca1 O2 Ca1 96.43(6) 4_566 . ?
O2 Ca1 O1 138.77(6) 4_565 4_566 ?
O2 Ca1 O6 83.63(6) 4_565 . ?
O1 Ca1 O6 85.56(6) 4_566 . ?
O2 Ca1 O5 72.54(7) 4_565 . ?
O1 Ca1 O5 72.77(7) 4_566 . ?
O6 Ca1 O5 106.64(8) . . ?
O2 Ca1 O1 78.64(6) 4_565 . ?
O1 Ca1 O1 128.55(6) 4_566 . ?
O6 Ca1 O1 142.58(6) . . ?
O5 Ca1 O1 99.08(8) . . ?
O2 Ca1 O7 146.94(6) 4_565 . ?
O1 Ca1 O7 68.86(6) 4_566 . ?
O6 Ca1 O7 81.08(6) . . ?
O5 Ca1 O7 140.13(7) . . ?
O1 Ca1 O7 96.32(6) . . ?
O2 Ca1 O2 126.06(6) 4_565 . ?
O1 Ca1 O2 77.64(5) 4_566 . ?
O6 Ca1 O2 148.59(6) . . ?
O5 Ca1 O2 93.59(7) . . ?
O1 Ca1 O2 51.73(5) . . ?
O7 Ca1 O2 68.19(6) . . ?
O2 Ca1 O7 68.93(6) 4_565 4_565 ?
O1 Ca1 O7 145.90(6) 4_566 4_565 ?
O6 Ca1 O7 77.71(6) . 4_565 ?
O5 Ca1 O7 140.48(7) . 4_565 ?
O1 Ca1 O7 65.23(5) . 4_565 ?
O7 Ca1 O7 79.23(5) . 4_565 ?
O2 Ca1 O7 101.87(5) . 4_565 ?
O2 Ca1 C1 103.35(6) 4_565 . ?
O1 Ca1 C1 103.52(6) 4_566 . ?
O6 Ca1 C1 154.20(6) . . ?
O5 Ca1 C1 99.14(8) . . ?
O1 Ca1 C1 25.92(6) . . ?
O7 Ca1 C1 79.91(6) . . ?
O2 Ca1 C1 25.96(6) . . ?
O7 Ca1 C1 81.72(6) 4_565 . ?
O2 Ca1 Ca1 43.65(4) 4_565 4_565 ?
O1 Ca1 Ca1 166.63(4) 4_566 4_565 ?
O6 Ca1 Ca1 107.51(4) . 4_565 ?
O5 Ca1 Ca1 100.09(5) . 4_565 ?
O1 Ca1 Ca1 40.10(4) . 4_565 ?
O7 Ca1 Ca1 115.06(4) . 4_565 ?
O2 Ca1 Ca1 91.81(4) . 4_565 ?
O7 Ca1 Ca1 43.97(4) 4_565 4_565 ?
C1 Ca1 Ca1 65.89(4) . 4_565 ?
O2 Ca1 Ca1 163.12(4) 4_565 4_566 ?
O1 Ca1 Ca1 42.77(4) 4_566 4_566 ?
O6 Ca1 Ca1 112.32(4) . 4_566 ?
O5 Ca1 Ca1 96.64(5) . 4_566 ?
O1 Ca1 Ca1 90.69(4) . 4_566 ?
O7 Ca1 Ca1 46.49(4) . 4_566 ?
O2 Ca1 Ca1 39.91(4) . 4_566 ?
O7 Ca1 Ca1 118.47(4) 4_565 4_566 ?
C1 Ca1 Ca1 64.85(4) . 4_566 ?
Ca1 Ca1 Ca1 129.78(2) 4_565 4_566 ?
O2 C1 O1 121.08(19) . . ?
O2 C1 C2 119.57(19) . . ?
O1 C1 C2 119.34(19) . . ?
O2 C1 Ca1 61.69(11) . . ?
O1 C1 Ca1 59.97(11) . . ?
C2 C1 Ca1 171.71(14) . . ?
C7 C2 C3 119.5(2) . . ?
C7 C2 C1 120.8(2) . . ?
C3 C2 C1 119.7(2) . . ?
C5 C6 C7 120.6(2) . . ?
O3 C8 O4 124.2(2) . . ?
O3 C8 C5 117.7(2) . . ?
O4 C8 C5 118.0(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C8 120.3(2) . . ?
C6 C5 C8 120.8(2) . . ?
C3 C4 C5 120.7(2) . . ?
C2 C7 C6 120.1(2) . . ?
C4 C3 C2 120.2(2) . . ?
Ca1 O7 Ca1 89.53(6) . 4_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
Ca1 O2 C1 O1 -123.0(4) 4_566 . . . ?
Ca1 O2 C1 O1 -8.8(2) . . . . ?
Ca1 O2 C1 C2 56.4(5) 4_566 . . . ?
Ca1 O2 C1 C2 170.63(17) . . . . ?
Ca1 O2 C1 Ca1 -114.2(4) 4_566 . . . ?
Ca1 O1 C1 O2 156.5(6) 4_565 . . . ?
Ca1 O1 C1 O2 8.9(2) . . . . ?
Ca1 O1 C1 C2 -22.9(8) 4_565 . . . ?
Ca1 O1 C1 C2 -170.49(16) . . . . ?
Ca1 O1 C1 Ca1 147.6(7) 4_565 . . . ?
O2 C1 C2 C7 4.3(3) . . . . ?
O1 C1 C2 C7 -176.3(2) . . . . ?
O2 C1 C2 C3 -175.1(2) . . . . ?
O1 C1 C2 C3 4.4(3) . . . . ?
C7 C6 C5 C4 -0.2(4) . . . . ?
C7 C6 C5 C8 179.7(2) . . . . ?
O3 C8 C5 C4 -5.3(3) . . . . ?
O4 C8 C5 C4 174.1(2) . . . . ?
O3 C8 C5 C6 174.8(2) . . . . ?
O4 C8 C5 C6 -5.8(3) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C8 C5 C4 C3 -179.5(2) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C1 C2 C7 C6 -178.9(2) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7B O3 0.85 1.91 2.729(2) 160.5 3_655 yes
O7 H7A O4 0.85 1.94 2.767(2) 163.9 2_655 yes
O5 H5B O4 0.85 2.09 2.928(3) 168.5 2 yes
O5 H5A O3 0.85 2.10 2.944(3) 170.8 2_554 yes

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.088

