# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2314792'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ca
_chemical_formula_moiety         'C21 H2 Ca O14, O'
_chemical_formula_sum            'C21 H2 Ca O15'
_chemical_formula_weight         534.31
_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'
O O 0.0106 0.0060 '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      tetragonal
_space_group_IT_number           138
_space_group_name_H-M_alt        'P 42/n c m'
_space_group_name_Hall           '-P 4ac 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z-1/2'
'y, x, z'

_cell_length_a                   15.0186(12)
_cell_length_b                   15.0186(12)
_cell_length_c                   18.6119(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4198.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.675
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9379.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1406
_reflns_number_total             1964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.395
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3309
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-O12
 2.5 with sigma of 0.1
 O9-O12
 2.5 with sigma of 0.1
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_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
O5 O 0.4256(4) 0.4256(4) 0.1061(5) 0.101(3) Uani 1 2 d S T P . .
O4 O 0.6217(6) 0.6217(6) 0.2126(4) 0.117(3) Uani 1 2 d S T P . .
O3 O 0.4996(5) 0.4996(5) 0.2263(4) 0.110(3) Uani 1 2 d S T P . .
C7 C 0.3748(7) 0.3748(7) -0.0815(6) 0.090(3) Uani 1 2 d S T P . .
O6 O 0.3287(6) 0.3287(6) 0.0552(6) 0.185(6) Uani 1 2 d S T P . .
C11 C 0.5194(7) 0.5194(7) 0.0288(5) 0.088(4) Uani 1 2 d S T P . .
C9 C 0.5286(8) 0.5286(8) 0.1573(6) 0.098(4) Uani 1 2 d S T P . .
C10 C 0.4973(10) 0.4973(10) 0.1000(6) 0.128(7) Uani 1 2 d S T P . .
C8 C 0.5932(8) 0.5932(8) 0.1505(10) 0.105(4) Uani 1 2 d S T P . .
C13 C 0.4113(9) 0.4113(9) -0.0276(9) 0.109(5) Uani 1 2 d S T P . .
C12 C 0.3918(13) 0.3918(13) 0.0409(9) 0.148(7) Uani 1 2 d S T P . .
O10 O 0.4386(2) 0.7176(2) 0.54606(17) 0.0452(10) Uani 1 1 d . . . . .
O11 O 0.4407(3) 0.7315(3) 0.66317(19) 0.0529(11) Uani 1 1 d . . . . .
O8 O 0.4651(3) 0.6888(3) 0.2939(2) 0.0635(12) Uani 1 1 d . . . . .
O9 O 0.4957(3) 0.6266(3) 0.4257(2) 0.0698(13) Uani 1 1 d D . . . .
C4 C 0.3513(3) 0.8119(3) 0.4682(2) 0.0345(11) Uani 1 1 d . . . . .
C6 C 0.3404(3) 0.8263(3) 0.6002(2) 0.0410(12) Uani 1 1 d . . . . .
C5 C 0.4084(3) 0.7580(4) 0.6070(3) 0.0414(13) Uani 1 1 d . . . . .
C3 C 0.4121(3) 0.7448(4) 0.4775(3) 0.0442(13) Uani 1 1 d . . . . .
C14 C 0.3010(3) 0.8647(3) 0.6604(3) 0.0424(12) Uani 1 1 d . . . . .
H14 H 0.321095 0.851097 0.706389 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4466(4) 0.6968(4) 0.4188(3) 0.0510(14) Uani 1 1 d . . . . .
C1 C 0.4237(4) 0.7308(4) 0.3498(3) 0.0491(14) Uani 1 1 d . . . . .
O1 O 0.6761(5) 0.6761(5) 0.3478(6) 0.167(5) Uani 1 2 d S T P . .
Ca01 Ca 0.56782(10) 0.56782(10) 0.32368(9) 0.0589(7) Uani 1 2 d S T P . .
O2 O 0.47423(19) 0.47423(19) 0.48744(17) 0.0254(10) Uani 1 2 d DS T P . .
O12 O 0.4553(7) 0.4553(7) 0.3873(17) 0.330(15) Uani 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C10 1.53(2) . ?
O5 C12 1.41(2) . ?
O4 C8 1.305(17) . ?
O4 Ca01 2.362(8) . ?
O3 C9 1.426(14) . ?
O3 Ca01 2.319(9) . ?
C7 C8 1.45(2) 9_665 ?
C7 C13 1.268(19) . ?
O6 C12 1.37(3) . ?
C11 C11 1.35(2) 9_665 ?
C11 C10 1.407(18) . ?
C11 C13 1.47(2) 9_665 ?
C9 C10 1.256(17) . ?
C9 C8 1.38(2) . ?
C9 Ca01 3.207(12) . ?
C13 C12 1.34(2) . ?
O10 C5 1.365(6) . ?
O10 C3 1.398(6) . ?
O11 C5 1.219(6) . ?
O8 C1 1.367(7) . ?
O8 Ca01 2.447(4) . ?
O9 C2 1.293(7) . ?
O9 Ca01 2.358(4) . ?
C4 C4 1.448(9) 6_456 ?
C4 C6 1.395(6) 6_456 ?
C4 C3 1.371(8) . ?
C6 C5 1.452(8) . ?
C6 C14 1.393(7) . ?
C3 C2 1.408(8) . ?
C14 H14 0.9300 . ?
C14 C1 1.391(8) 6_456 ?
C2 C1 1.424(8) . ?
C2 Ca01 3.194(6) . ?
O1 Ca01 2.342(10) . ?
Ca01 O12 2.667(19) . ?
O2 O2 1.190(8) 9_666 ?

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
C12 O5 C10 116.3(13) . . ?
C8 O4 Ca01 123.4(11) . . ?
C9 O3 Ca01 115.8(9) . . ?
C13 C7 C8 114.4(14) . 9_665 ?
C11 C11 C10 122.9(18) 9_665 . ?
C11 C11 C13 126.8(15) 9_665 9_665 ?
C10 C11 C13 110.3(12) . 9_665 ?
O3 C9 Ca01 40.6(6) . . ?
C10 C9 O3 122.5(16) . . ?
C10 C9 C8 116.7(15) . . ?
C10 C9 Ca01 163.1(14) . . ?
C8 C9 O3 120.8(13) . . ?
C8 C9 Ca01 80.2(10) . . ?
C11 C10 O5 113.7(11) . . ?
C9 C10 O5 117.7(15) . . ?
C9 C10 C11 128.6(19) . . ?
O4 C8 C7 124.5(14) . 9_665 ?
O4 C8 C9 112.4(15) . . ?
C9 C8 C7 123.1(14) . 9_665 ?
C7 C13 C11 126.9(12) . 9_665 ?
C7 C13 C12 124(2) . . ?
C12 C13 C11 108.8(19) . 9_665 ?
O6 C12 O5 109.4(14) . . ?
C13 C12 O5 131(2) . . ?
C13 C12 O6 119(2) . . ?
C5 O10 C3 122.3(4) . . ?
C1 O8 Ca01 117.2(3) . . ?
C2 O9 Ca01 119.1(3) . . ?
C6 C4 C4 120.7(6) 6_456 6_456 ?
C3 C4 C4 118.0(5) . 6_456 ?
C3 C4 C6 121.3(4) . 6_456 ?
C4 C6 C5 119.0(4) 6_456 . ?
C14 C6 C4 119.5(5) . 6_456 ?
C14 C6 C5 121.4(4) . . ?
O10 C5 C6 118.4(4) . . ?
O11 C5 O10 115.8(5) . . ?
O11 C5 C6 125.8(5) . . ?
O10 C3 C2 117.0(5) . . ?
C4 C3 O10 121.3(5) . . ?
C4 C3 C2 121.6(5) . . ?
C6 C14 H14 120.8 . . ?
C1 C14 C6 118.4(4) 6_456 . ?
C1 C14 H14 120.8 6_456 . ?
O9 C2 C3 123.4(5) . . ?
O9 C2 C1 121.3(5) . . ?
O9 C2 Ca01 40.2(2) . . ?
C3 C2 C1 115.3(5) . . ?
C3 C2 Ca01 161.9(4) . . ?
C1 C2 Ca01 81.7(3) . . ?
O8 C1 C14 122.4(5) . 6_456 ?
O8 C1 C2 114.3(5) . . ?
C14 C1 C2 123.3(5) 6_456 . ?
O4 Ca01 C9 44.0(4) . . ?
O4 Ca01 O8 76.30(10) . . ?
O4 Ca01 O8 76.30(10) . 16 ?
O4 Ca01 C2 118.19(14) . . ?
O4 Ca01 C2 118.19(14) . 16 ?
O4 Ca01 O12 145.3(7) . . ?
O3 Ca01 O4 67.6(4) . . ?
O3 Ca01 C9 23.6(4) . . ?
O3 Ca01 O8 82.67(11) . 16 ?
O3 Ca01 O8 82.67(11) . . ?
O3 Ca01 O9 126.3(2) . 16 ?
O3 Ca01 O9 126.3(2) . . ?
O3 Ca01 C2 116.68(14) . 16 ?
O3 Ca01 C2 116.68(14) . . ?
O3 Ca01 O1 139.7(4) . . ?
O3 Ca01 O12 77.7(7) . . ?
O8 Ca01 C9 78.55(10) 16 . ?
O8 Ca01 C9 78.55(10) . . ?
O8 Ca01 O8 152.19(19) 16 . ?
O8 Ca01 C2 46.85(12) 16 16 ?
O8 Ca01 C2 46.85(12) . . ?
O8 Ca01 C2 158.63(15) 16 . ?
O8 Ca01 C2 158.63(15) . 16 ?
O8 Ca01 O12 99.89(16) 16 . ?
O8 Ca01 O12 99.90(16) . . ?
O9 Ca01 O4 137.21(18) 16 . ?
O9 Ca01 O4 137.21(18) . . ?
O9 Ca01 C9 139.66(17) 16 . ?
O9 Ca01 C9 139.66(17) . . ?
O9 Ca01 O8 67.37(13) . . ?
O9 Ca01 O8 139.44(14) . 16 ?
O9 Ca01 O8 67.37(13) 16 16 ?
O9 Ca01 O8 139.44(14) 16 . ?
O9 Ca01 O9 72.25(19) . 16 ?
O9 Ca01 C2 20.71(13) 16 16 ?
O9 Ca01 C2 92.61(14) 16 . ?
O9 Ca01 C2 92.61(14) . 16 ?
O9 Ca01 C2 20.71(13) . . ?
O9 Ca01 O12 65.7(5) 16 . ?
O9 Ca01 O12 65.7(5) . . ?
C2 Ca01 C9 122.82(11) . . ?
C2 Ca01 C9 122.82(11) 16 . ?
C2 Ca01 C2 112.6(2) . 16 ?
O1 Ca01 O4 72.1(4) . . ?
O1 Ca01 C9 116.1(4) . . ?
O1 Ca01 O8 88.03(13) . 16 ?
O1 Ca01 O8 88.03(13) . . ?
O1 Ca01 O9 84.5(3) . 16 ?
O1 Ca01 O9 84.5(3) . . ?
O1 Ca01 C2 82.45(19) . . ?
O1 Ca01 C2 82.45(19) . 16 ?
O1 Ca01 O12 142.6(7) . . ?
O12 Ca01 C9 101.3(7) . . ?
O12 Ca01 C2 77.1(3) . . ?
O12 Ca01 C2 77.1(3) . 16 ?

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
O3 C9 C10 O5 0.000(2) . . . . ?
O3 C9 C10 C11 180.000(2) . . . . ?
O3 C9 C8 O4 0.000(3) . . . . ?
O3 C9 C8 C7 180.000(2) . . . 9_665 ?
C7 C13 C12 O5 180.000(2) . . . . ?
C7 C13 C12 O6 0.000(3) . . . . ?
C11 C11 C10 O5 0.000(2) 9_665 . . . ?
C11 C11 C10 C9 180.000(2) 9_665 . . . ?
C11 C13 C12 O5 0.000(2) 9_665 . . . ?
C11 C13 C12 O6 180.000(2) 9_665 . . . ?
C10 O5 C12 O6 180.000(1) . . . . ?
C10 O5 C12 C13 0.000(3) . . . . ?
C10 C9 C8 O4 180.000(2) . . . . ?
C10 C9 C8 C7 0.000(3) . . . 9_665 ?
C8 C7 C13 C11 0.000(2) 9_665 . . 9_665 ?
C8 C7 C13 C12 180.000(3) 9_665 . . . ?
C8 C9 C10 O5 180.000(2) . . . . ?
C8 C9 C10 C11 0.000(2) . . . . ?
C13 C11 C10 O5 180.000(2) 9_665 . . . ?
C13 C11 C10 C9 0.000(3) 9_665 . . . ?
C12 O5 C10 C11 0.000(2) . . . . ?
C12 O5 C10 C9 180.000(1) . . . . ?
O10 C3 C2 O9 4.8(8) . . . . ?
O10 C3 C2 C1 -175.2(5) . . . . ?
O10 C3 C2 Ca01 -16.6(16) . . . . ?
O9 C2 C1 O8 -6.3(8) . . . . ?
O9 C2 C1 C14 173.9(5) . . . 6_456 ?
C4 C4 C3 O10 -2.9(6) 6_456 . . . ?
C4 C4 C3 C2 173.4(4) 6_456 . . . ?
C4 C6 C5 O10 -3.3(7) 6_456 . . . ?
C4 C6 C5 O11 178.1(5) 6_456 . . . ?
C4 C6 C14 C1 3.3(7) 6_456 . . 6_456 ?
C4 C3 C2 O9 -171.6(5) . . . . ?
C4 C3 C2 C1 8.4(8) . . . . ?
C4 C3 C2 Ca01 167.0(10) . . . . ?
C6 C4 C3 O10 178.6(4) 6_456 . . . ?
C6 C4 C3 C2 -5.1(8) 6_456 . . . ?
C5 O10 C3 C4 -2.4(7) . . . . ?
C5 O10 C3 C2 -178.9(5) . . . . ?
C5 C6 C14 C1 -174.3(5) . . . 6_456 ?
C3 O10 C5 O11 -175.8(5) . . . . ?
C3 O10 C5 C6 5.5(7) . . . . ?
C3 C2 C1 O8 173.7(5) . . . . ?
C3 C2 C1 C14 -6.1(8) . . . 6_456 ?
C14 C6 C5 O10 174.3(4) . . . . ?
C14 C6 C5 O11 -4.2(8) . . . . ?
Ca01 O4 C8 C7 180.000(2) . . . 9_665 ?
Ca01 O4 C8 C9 0.000(2) . . . . ?
Ca01 O3 C9 C10 180.000(2) . . . . ?
Ca01 O3 C9 C8 0.000(3) . . . . ?
Ca01 C9 C10 O5 0.000(6) . . . . ?
Ca01 C9 C10 C11 180.000(5) . . . . ?
Ca01 C9 C8 O4 0.000(1) . . . . ?
Ca01 C9 C8 C7 180.000(2) . . . 9_665 ?
Ca01 O8 C1 C14 179.4(4) . . . 6_456 ?
Ca01 O8 C1 C2 -0.4(6) . . . . ?
Ca01 O9 C2 C3 -169.9(4) . . . . ?
Ca01 O9 C2 C1 10.1(8) . . . . ?
Ca01 C2 C1 O8 0.3(4) . . . . ?
Ca01 C2 C1 C14 -179.5(5) . . . 6_456 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.335 132.3 48.5 ?
2 0.250 0.250 0.835 132.3 48.5 ?
3 -0.250 0.750 0.165 132.3 48.4 ?
4 -0.250 0.750 0.665 132.3 48.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_1_sq_sq             
;
PROBLEM: Short Inter D...A Contact  O2       ..O12      .       1.91 Ang.
RESPONSE: All such alerts generally involve disordered atoms 
and/or partial occupation
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