# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2168030'
loop_
_audit_author_name
_audit_author_address
'Qianqian Chen'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 I O7 P'
_chemical_formula_sum            'Cd2 I O7 P'
_chemical_formula_weight         494.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.366(2)
_cell_length_b                   12.374(2)
_cell_length_c                   12.324(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2343.3(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      4.1970
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    12.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       clubbed
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.504
_diffrn_reflns_theta_min         2.651
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                1311
_reflns_number_total             1372
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.572
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.382
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.015
_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)+(0.0412P)²+47.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.36(13)
 0.21(7) 0.26(9) 0.17(7)
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(P1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_atom_sites_solution_hydrogens   .
_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
Cd1 Cd 0.00292(9) 0.79395(14) 0.30785(17) 0.0071(4) Uani 1 1 d . . . . .
Cd2 Cd 0.250000 1.250000 0.36974(19) 0.0061(6) Uani 1 2 d S T P . .
Cd3 Cd 0.250000 0.750000 0.2542(2) 0.0066(6) Uani 1 2 d S T P . .
I1 I 0.14307(8) 0.68864(13) 0.51895(15) 0.0080(3) Uani 1 1 d . . . . .
P1 P 0.1504(3) 1.0053(4) 0.3067(6) 0.0050(8) Uani 1 1 d . U . . .
O1 O 0.2103(9) 0.9347(13) 0.2344(12) 0.008(3) Uani 1 1 d . . . . .
O2 O 0.0872(10) 0.9340(15) 0.3706(13) 0.008(3) Uani 1 1 d . . . . .
O3 O 0.2087(9) 1.0732(14) 0.3830(13) 0.006(3) Uani 1 1 d . U . . .
O4 O 0.0961(8) 1.0822(15) 0.2351(14) 0.010(4) Uani 1 1 d . . . . .
O5 O 0.2539(8) 0.6430(14) 0.5390(14) 0.012(4) Uani 1 1 d . U . . .
O6 O 0.1429(9) 0.7207(16) 0.3751(14) 0.014(4) Uani 1 1 d . . . . .
O7 O 0.1018(9) 0.5531(14) 0.5018(13) 0.010(3) Uani 1 1 d . 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
Cd1 Cd2 3.446(2) 11_474 ?
Cd1 O1 2.288(15) 15_465 ?
Cd1 O2 2.297(18) . ?
Cd1 O3 2.263(16) 8_544 ?
Cd1 O4 2.339(18) 2_575 ?
Cd1 O5 2.325(17) 11_464 ?
Cd1 O6 2.476(16) . ?
Cd2 O3 2.284(17) 14_575 ?
Cd2 O3 2.283(17) . ?
Cd2 O4 2.288(17) 3_575 ?
Cd2 O4 2.288(17) 4 ?
Cd2 O7 2.235(16) 8_554 ?
Cd2 O7 2.235(16) 7_564 ?
Cd3 O1 2.378(16) 14_565 ?
Cd3 O1 2.378(16) . ?
Cd3 O2 2.275(17) 7_564 ?
Cd3 O2 2.275(17) 8_544 ?
Cd3 O6 2.250(16) 14_565 ?
Cd3 O6 2.250(16) . ?
I1 O5 1.811(13) . ?
I1 O6 1.816(17) . ?
I1 O7 1.805(17) . ?
P1 O1 1.551(15) . ?
P1 O2 1.530(17) . ?
P1 O3 1.547(15) . ?
P1 O4 1.543(14) . ?

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
O1 Cd1 Cd2 123.4(4) 15_465 11_474 ?
O1 Cd1 O2 75.8(5) 15_465 . ?
O1 Cd1 O4 95.9(5) 15_465 2_575 ?
O1 Cd1 O5 102.2(6) 15_465 11_464 ?
O1 Cd1 O6 88.4(5) 15_465 . ?
O2 Cd1 Cd2 71.1(4) . 11_474 ?
O2 Cd1 O4 90.1(6) . 2_575 ?
O2 Cd1 O5 141.3(6) . 11_464 ?
O2 Cd1 O6 71.0(7) . . ?
O3 Cd1 Cd2 40.9(4) 8_544 11_474 ?
O3 Cd1 O1 164.1(6) 8_544 15_465 ?
O3 Cd1 O2 93.0(6) 8_544 . ?
O3 Cd1 O4 72.5(5) 8_544 2_575 ?
O3 Cd1 O5 93.6(6) 8_544 11_464 ?
O3 Cd1 O6 98.7(5) 8_544 . ?
O4 Cd1 Cd2 41.3(4) 2_575 11_474 ?
O4 Cd1 O6 158.9(6) 2_575 . ?
O5 Cd1 Cd2 132.0(4) 11_464 11_474 ?
O5 Cd1 O4 128.2(5) 11_464 2_575 ?
O5 Cd1 O6 70.3(6) 11_464 . ?
O6 Cd1 Cd2 120.5(4) . 11_474 ?
Cd1 Cd2 Cd1 95.45(10) 3_575 4 ?
O3 Cd2 Cd1 131.6(4) . 3_575 ?
O3 Cd2 Cd1 131.6(4) 14_575 4 ?
O3 Cd2 Cd1 40.5(4) 14_575 3_575 ?
O3 Cd2 Cd1 40.5(4) . 4 ?
O3 Cd2 O3 171.8(8) . 14_575 ?
O3 Cd2 O4 73.1(5) . 3_575 ?
O3 Cd2 O4 73.1(5) 14_575 4 ?
O3 Cd2 O4 101.6(5) . 4 ?
O3 Cd2 O4 101.6(5) 14_575 3_575 ?
O4 Cd2 Cd1 42.4(4) 3_575 4 ?
O4 Cd2 Cd1 84.4(4) 4 4 ?
O4 Cd2 Cd1 84.4(4) 3_575 3_575 ?
O4 Cd2 Cd1 42.4(4) 4 3_575 ?
O4 Cd2 O4 103.2(8) 3_575 4 ?
O7 Cd2 Cd1 130.3(4) 7_564 3_575 ?
O7 Cd2 Cd1 130.3(4) 8_554 4 ?
O7 Cd2 Cd1 103.3(4) 7_564 4 ?
O7 Cd2 Cd1 103.3(4) 8_554 3_575 ?
O7 Cd2 O3 87.7(5) 8_554 14_575 ?
O7 Cd2 O3 97.7(6) 8_554 . ?
O7 Cd2 O3 97.7(6) 7_564 14_575 ?
O7 Cd2 O3 87.7(5) 7_564 . ?
O7 Cd2 O4 79.7(5) 7_564 3_575 ?
O7 Cd2 O4 170.7(6) 8_554 3_575 ?
O7 Cd2 O4 170.7(6) 7_564 4 ?
O7 Cd2 O4 79.7(5) 8_554 4 ?
O7 Cd2 O7 98.8(7) 8_554 7_564 ?
O1 Cd3 O1 168.2(7) 14_565 . ?
O2 Cd3 O1 74.4(6) 8_544 14_565 ?
O2 Cd3 O1 96.9(6) 7_564 14_565 ?
O2 Cd3 O1 74.4(6) 7_564 . ?
O2 Cd3 O1 96.9(6) 8_544 . ?
O2 Cd3 O2 87.2(8) 8_544 7_564 ?
O6 Cd3 O1 92.0(6) 14_565 14_565 ?
O6 Cd3 O1 95.8(6) . 14_565 ?
O6 Cd3 O1 92.0(6) . . ?
O6 Cd3 O1 95.8(6) 14_565 . ?
O6 Cd3 O2 89.5(6) . 8_544 ?
O6 Cd3 O2 165.5(6) . 7_564 ?
O6 Cd3 O2 89.5(6) 14_565 7_564 ?
O6 Cd3 O2 165.5(6) 14_565 8_544 ?
O6 Cd3 O6 97.1(8) 14_565 . ?
O5 I1 O6 101.7(7) . . ?
O7 I1 O5 93.3(7) . . ?
O7 I1 O6 95.0(8) . . ?
O2 P1 O1 110.4(10) . . ?
O2 P1 O3 111.6(10) . . ?
O2 P1 O4 107.9(8) . . ?
O3 P1 O1 108.1(7) . . ?
O4 P1 O1 109.8(10) . . ?
O4 P1 O3 109.0(10) . . ?
Cd1 O1 Cd3 97.8(5) 7_564 . ?
P1 O1 Cd1 130.7(10) . 7_564 ?
P1 O1 Cd3 129.4(9) . . ?
Cd3 O2 Cd1 100.5(6) 15_465 . ?
P1 O2 Cd1 128.3(10) . . ?
P1 O2 Cd3 122.6(10) . 15_465 ?
Cd1 O3 Cd2 98.6(6) 4 . ?
P1 O3 Cd1 130.0(11) . 4 ?
P1 O3 Cd2 129.7(10) . . ?
Cd2 O4 Cd1 96.3(5) 11_474 2_575 ?
P1 O4 Cd1 122.4(10) . 2_575 ?
P1 O4 Cd2 115.5(10) . 11_474 ?
I1 O5 Cd1 108.5(7) . 3_565 ?
Cd3 O6 Cd1 110.8(7) . . ?
I1 O6 Cd1 114.1(7) . . ?
I1 O6 Cd3 132.9(8) . . ?
I1 O7 Cd2 116.3(8) . 15_465 ?

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
O1 P1 O2 Cd1 -47.3(14) . . . . ?
O1 P1 O2 Cd3 171.3(9) . . . 15_465 ?
O1 P1 O3 Cd1 -98.1(12) . . . 4 ?
O1 P1 O3 Cd2 100.6(12) . . . . ?
O1 P1 O4 Cd1 -179.3(9) . . . 2_575 ?
O1 P1 O4 Cd2 64.2(10) . . . 11_474 ?
O2 P1 O1 Cd1 135.9(11) . . . 7_564 ?
O2 P1 O1 Cd3 -23.4(13) . . . . ?
O2 P1 O3 Cd1 23.5(14) . . . 4 ?
O2 P1 O3 Cd2 -137.8(10) . . . . ?
O2 P1 O4 Cd1 60.4(12) . . . 2_575 ?
O2 P1 O4 Cd2 -56.2(12) . . . 11_474 ?
O3 P1 O1 Cd1 -101.8(12) . . . 7_564 ?
O3 P1 O1 Cd3 98.9(12) . . . . ?
O3 P1 O2 Cd1 -167.6(10) . . . . ?
O3 P1 O2 Cd3 51.0(13) . . . 15_465 ?
O3 P1 O4 Cd1 -61.0(11) . . . 2_575 ?
O3 P1 O4 Cd2 -177.5(8) . . . 11_474 ?
O4 P1 O1 Cd1 17.1(14) . . . 7_564 ?
O4 P1 O1 Cd3 -142.2(9) . . . . ?
O4 P1 O2 Cd1 72.7(13) . . . . ?
O4 P1 O2 Cd3 -68.7(14) . . . 15_465 ?
O4 P1 O3 Cd1 142.6(10) . . . 4 ?
O4 P1 O3 Cd2 -18.7(13) . . . . ?
O5 I1 O6 Cd1 -178.1(9) . . . . ?
O5 I1 O6 Cd3 -17.3(15) . . . . ?
O5 I1 O7 Cd2 120.4(8) . . . 15_465 ?
O6 I1 O5 Cd1 -105.6(9) . . . 3_565 ?
O6 I1 O7 Cd2 -137.5(8) . . . 15_465 ?
O7 I1 O5 Cd1 -9.8(9) . . . 3_565 ?
O7 I1 O6 Cd1 87.5(9) . . . . ?
O7 I1 O6 Cd3 -111.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.36(13)
2 0.21(7)
3 0.26(9)
4 0.17(7)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2168050'
loop_
_audit_author_name
_audit_author_address
'Qianqian Chen'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-05-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd1.623 I Mg0.377 O7 P'
_chemical_formula_sum            'Cd1.62 I Mg0.38 O7 P'
_chemical_formula_weight         461.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.3319(13)
_cell_length_b                   12.2073(11)
_cell_length_c                   12.2169(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2286.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      2.6440
_shelx_estimated_absorpt_T_max   0.271
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    11.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             3303
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 10 -12 0.0753
13 13 -5 0.0689
-13 -14 -3 0.0815
16 -5 6 0.0889
11 -16 2 0.0970
12 -8 -11 0.0861
-3 14 -13 0.0766
-11 16 -2 0.1002
9 -10 -12 0.0840
-7 -3 16 0.0695
2 20 -7 0.0874
-1 -21 5 0.1012
3 -12 -14 0.0846
7 15 -10 0.0737
3 21 4 0.1067
-6 -18 7 0.0934
-12 -14 -6 0.0760
-7 -11 -13 0.0738
13 14 2 0.0726
12 14 6 0.0840
-13 -7 -10 0.0678
14 8 8 0.0762
12 4 -12 0.0781
-15 5 -7 0.0876
1 5 -17 0.0869
13 -6 10 0.0848
-8 11 -12 0.0771
12 -12 8 0.0875
6 -15 11 0.0955
-6 -4 16 0.0695

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.467
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  35.00   1.00    1.09    --   10.53 -57.00 -90.00   95
  2  ω    -18.00  84.00   1.00    1.09    --   10.53  57.00  60.00  102
  3  ω    -68.00  15.00   1.00    1.09    --  -11.16 -57.00 120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                1302
_reflns_number_total             1339
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.988
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.376
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.021
_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)+(0.0373P)²+119.6597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.36(13)
 0.05(7) 0.14(8) 0.45(7)
2. Shared sites
{Cd2, Mg1}
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(Cd2) = Uanis(Mg1)
4. Others
 Sof(Mg1)=0.5*(1-FVAR(2))
 Sof(Cd2)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_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
Cd1 Cd 0.49427(9) 0.79801(17) 0.51622(15) 0.0093(3) Uani 1 1 d . . . . .
Cd2 Cd 0.250000 1.250000 0.4560(6) 0.0062(18) Uani 0.246(13) 2 d S T P A 2
Cd3 Cd 0.250000 0.750000 0.5639(2) 0.0099(5) Uani 1 2 d S T P . .
I1 I 0.36105(7) 0.68611(12) 0.30323(12) 0.0101(3) Uani 1 1 d . . . . .
P1 P 0.3508(2) 1.0095(4) 0.5161(5) 0.0056(8) Uani 1 1 d . . . . .
Mg1 Mg 0.250000 1.250000 0.4560(6) 0.0062(18) Uani 0.754(13) 2 d S T P A 1
O1 O 0.2863(8) 0.9391(14) 0.5841(11) 0.010(3) Uani 1 1 d . U . . .
O2 O 0.4086(8) 0.9353(14) 0.4473(13) 0.010(3) Uani 1 1 d . U . . .
O3 O 0.2983(8) 1.0869(12) 0.4417(12) 0.008(3) Uani 1 1 d . U . . .
O4 O 0.4097(7) 1.0753(13) 0.5908(11) 0.006(3) Uani 1 1 d . U . . .
O5 O 0.2498(8) 0.6361(14) 0.2860(14) 0.017(4) Uani 1 1 d . U . . .
O6 O 0.3585(8) 0.7178(14) 0.4476(14) 0.011(3) Uani 1 1 d . U . . .
O7 O 0.4061(9) 0.5481(13) 0.3202(12) 0.011(3) Uani 1 1 d . 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
Cd1 Cd2 3.386(5) 3_575 ?
Cd1 O1 2.322(14) 7_564 ?
Cd1 O2 2.290(17) . ?
Cd1 O3 2.291(14) 16_545 ?
Cd1 O4 2.321(15) 2_675 ?
Cd1 O5 2.262(16) 3_565 ?
Cd1 O6 2.449(14) . ?
Cd1 O7 2.822(15) 3_565 ?
Cd2 O3 2.131(14) 14_575 ?
Cd2 O3 2.131(14) . ?
Cd2 O4 2.178(15) 12_554 ?
Cd2 O4 2.178(15) 11_474 ?
Cd2 O7 2.089(16) 15_465 ?
Cd2 O7 2.089(16) 16 ?
Cd3 O1 2.387(17) . ?
Cd3 O1 2.387(17) 14_565 ?
Cd3 O2 2.291(16) 15_465 ?
Cd3 O2 2.291(16) 16_545 ?
Cd3 O6 2.223(14) . ?
Cd3 O6 2.222(14) 14_565 ?
I1 O5 1.824(12) . ?
I1 O6 1.806(16) . ?
I1 O7 1.833(15) . ?
P1 O1 1.551(14) . ?
P1 O2 1.520(15) . ?
P1 O3 1.538(13) . ?
P1 O4 1.516(13) . ?
Mg1 O3 2.131(14) . ?
Mg1 O3 2.131(14) 14_575 ?
Mg1 O4 2.178(15) 12_554 ?
Mg1 O4 2.178(15) 11_474 ?
Mg1 O7 2.089(16) 15_465 ?
Mg1 O7 2.089(16) 16 ?

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
O1 Cd1 Cd2 126.8(4) 7_564 3_575 ?
O1 Cd1 O6 86.3(5) 7_564 . ?
O1 Cd1 O7 90.5(5) 7_564 3_565 ?
O2 Cd1 Cd2 74.6(4) . 3_575 ?
O2 Cd1 O1 76.0(5) . 7_564 ?
O2 Cd1 O3 91.7(5) . 16_545 ?
O2 Cd1 O4 91.2(5) . 2_675 ?
O2 Cd1 O6 71.3(6) . . ?
O2 Cd1 O7 153.4(5) . 3_565 ?
O3 Cd1 Cd2 38.3(4) 16_545 3_575 ?
O3 Cd1 O1 164.1(6) 16_545 7_564 ?
O3 Cd1 O4 71.0(5) 16_545 2_675 ?
O3 Cd1 O6 99.3(5) 16_545 . ?
O3 Cd1 O7 96.8(5) 16_545 3_565 ?
O4 Cd1 Cd2 39.6(3) 2_675 3_575 ?
O4 Cd1 O1 98.9(5) 2_675 7_564 ?
O4 Cd1 O6 160.1(5) 2_675 . ?
O4 Cd1 O7 68.1(5) 2_675 3_565 ?
O5 Cd1 Cd2 130.5(5) 3_565 3_575 ?
O5 Cd1 O1 99.2(6) 3_565 7_564 ?
O5 Cd1 O2 142.0(5) 3_565 . ?
O5 Cd1 O3 96.7(6) 3_565 16_545 ?
O5 Cd1 O4 126.6(5) 3_565 2_675 ?
O5 Cd1 O6 70.8(5) 3_565 . ?
O5 Cd1 O7 61.9(4) 3_565 3_565 ?
O6 Cd1 Cd2 123.2(4) . 3_575 ?
O6 Cd1 O7 131.4(5) . 3_565 ?
O7 Cd1 Cd2 96.9(3) 3_565 3_575 ?
Cd1 Cd2 Cd1 93.6(2) 12_554 11_474 ?
O3 Cd2 Cd1 129.3(5) 14_575 12_554 ?
O3 Cd2 Cd1 41.8(4) 14_575 11_474 ?
O3 Cd2 Cd1 41.8(4) . 12_554 ?
O3 Cd2 Cd1 129.3(5) . 11_474 ?
O3 Cd2 O3 170.6(8) 14_575 . ?
O3 Cd2 O4 76.9(5) 14_575 12_554 ?
O3 Cd2 O4 96.9(5) 14_575 11_474 ?
O3 Cd2 O4 76.9(5) . 11_474 ?
O3 Cd2 O4 96.9(5) . 12_554 ?
O4 Cd2 Cd1 81.3(4) 11_474 11_474 ?
O4 Cd2 Cd1 81.3(4) 12_554 12_554 ?
O4 Cd2 Cd1 42.8(4) 11_474 12_554 ?
O4 Cd2 Cd1 42.8(4) 12_554 11_474 ?
O4 Cd2 O4 99.5(7) 11_474 12_554 ?
O7 Cd2 Cd1 130.1(4) 16 12_554 ?
O7 Cd2 Cd1 130.1(4) 15_465 11_474 ?
O7 Cd2 Cd1 105.7(4) 15_465 12_554 ?
O7 Cd2 Cd1 105.7(4) 16 11_474 ?
O7 Cd2 O3 94.5(6) 16 . ?
O7 Cd2 O3 91.8(5) 15_465 . ?
O7 Cd2 O3 91.8(5) 16 14_575 ?
O7 Cd2 O3 94.5(6) 15_465 14_575 ?
O7 Cd2 O4 82.8(5) 16 12_554 ?
O7 Cd2 O4 82.8(5) 15_465 11_474 ?
O7 Cd2 O4 171.2(6) 15_465 12_554 ?
O7 Cd2 O4 171.2(6) 16 11_474 ?
O7 Cd2 O7 96.2(8) 16 15_465 ?
O1 Cd3 O1 168.1(6) 14_565 . ?
O2 Cd3 O1 74.7(5) 16_545 14_565 ?
O2 Cd3 O1 74.7(5) 15_465 . ?
O2 Cd3 O1 96.7(5) 16_545 . ?
O2 Cd3 O1 96.7(5) 15_465 14_565 ?
O2 Cd3 O2 89.2(7) 16_545 15_465 ?
O6 Cd3 O1 94.0(5) . 14_565 ?
O6 Cd3 O1 94.0(5) 14_565 . ?
O6 Cd3 O1 93.6(5) 14_565 14_565 ?
O6 Cd3 O1 93.6(5) . . ?
O6 Cd3 O2 166.9(5) 14_565 16_545 ?
O6 Cd3 O2 86.3(5) . 16_545 ?
O6 Cd3 O2 166.9(5) . 15_465 ?
O6 Cd3 O2 86.3(5) 14_565 15_465 ?
O6 Cd3 O6 100.6(8) 14_565 . ?
O5 I1 O7 93.3(7) . . ?
O6 I1 O5 99.4(7) . . ?
O6 I1 O7 95.4(7) . . ?
O2 P1 O1 109.7(9) . . ?
O2 P1 O3 110.2(9) . . ?
O3 P1 O1 108.9(7) . . ?
O4 P1 O1 110.5(8) . . ?
O4 P1 O2 107.5(7) . . ?
O4 P1 O3 110.0(9) . . ?
Cd1 Mg1 Cd1 93.6(2) 12_554 11_474 ?
I1 Mg1 Cd1 76.36(5) 16 11_474 ?
I1 Mg1 Cd1 136.37(11) 16 12_554 ?
I1 Mg1 Cd1 76.36(5) 15_465 12_554 ?
I1 Mg1 Cd1 136.37(11) 15_465 11_474 ?
I1 Mg1 I1 138.3(2) 16 15_465 ?
O3 Mg1 Cd1 129.3(5) 14_575 12_554 ?
O3 Mg1 Cd1 41.8(4) 14_575 11_474 ?
O3 Mg1 Cd1 41.8(4) . 12_554 ?
O3 Mg1 Cd1 129.3(5) . 11_474 ?
O3 Mg1 I1 67.3(4) 14_575 16 ?
O3 Mg1 I1 116.4(3) 14_575 15_465 ?
O3 Mg1 I1 116.4(3) . 16 ?
O3 Mg1 I1 67.3(4) . 15_465 ?
O3 Mg1 O3 170.6(8) 14_575 . ?
O3 Mg1 O4 96.9(5) 14_575 11_474 ?
O3 Mg1 O4 76.9(5) 14_575 12_554 ?
O3 Mg1 O4 96.9(5) . 12_554 ?
O3 Mg1 O4 76.9(5) . 11_474 ?
O4 Mg1 Cd1 42.8(4) 11_474 12_554 ?
O4 Mg1 Cd1 81.3(4) 12_554 12_554 ?
O4 Mg1 Cd1 81.3(4) 11_474 11_474 ?
O4 Mg1 Cd1 42.8(4) 12_554 11_474 ?
O4 Mg1 I1 157.6(4) 12_554 15_465 ?
O4 Mg1 I1 62.4(3) 11_474 15_465 ?
O4 Mg1 I1 62.4(3) 12_554 16 ?
O4 Mg1 I1 157.6(4) 11_474 16 ?
O4 Mg1 O4 99.5(7) 11_474 12_554 ?
O7 Mg1 Cd1 105.7(4) 15_465 12_554 ?
O7 Mg1 Cd1 105.7(4) 16 11_474 ?
O7 Mg1 Cd1 130.1(4) 15_465 11_474 ?
O7 Mg1 Cd1 130.1(4) 16 12_554 ?
O7 Mg1 I1 113.2(5) 16 15_465 ?
O7 Mg1 I1 29.5(4) 15_465 15_465 ?
O7 Mg1 I1 113.2(5) 15_465 16 ?
O7 Mg1 I1 29.5(4) 16 16 ?
O7 Mg1 O3 94.5(6) 16 . ?
O7 Mg1 O3 91.8(5) 16 14_575 ?
O7 Mg1 O3 94.5(6) 15_465 14_575 ?
O7 Mg1 O3 91.8(5) 15_465 . ?
O7 Mg1 O4 171.2(6) 16 11_474 ?
O7 Mg1 O4 171.2(6) 15_465 12_554 ?
O7 Mg1 O4 82.8(5) 15_465 11_474 ?
O7 Mg1 O4 82.8(5) 16 12_554 ?
O7 Mg1 O7 96.2(8) 16 15_465 ?
Cd1 O1 Cd3 95.8(5) 15_465 . ?
P1 O1 Cd1 130.8(9) . 15_465 ?
P1 O1 Cd3 129.0(9) . . ?
Cd1 O2 Cd3 99.4(5) . 7_564 ?
P1 O2 Cd1 124.6(10) . . ?
P1 O2 Cd3 123.0(10) . 7_564 ?
P1 O3 Cd1 125.1(9) . 12_554 ?
P1 O3 Cd2 135.0(9) . . ?
P1 O3 Mg1 135.0(9) . . ?
Mg1 O3 Cd1 99.9(5) . 12_554 ?
P1 O4 Cd1 119.7(8) . 2_675 ?
P1 O4 Cd2 123.0(9) . 3_575 ?
I1 O5 Cd1 112.3(7) . 11_464 ?
Cd3 O6 Cd1 110.3(6) . . ?
I1 O6 Cd1 113.7(7) . . ?
I1 O6 Cd3 132.7(7) . . ?
I1 O7 Cd2 116.3(7) . 7_564 ?

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
O1 P1 O2 Cd1 -56.4(11) . . . . ?
O1 P1 O2 Cd3 170.5(8) . . . 7_564 ?
O1 P1 O3 Cd1 -91.5(10) . . . 12_554 ?
O1 P1 O3 Cd2 92.0(12) . . . . ?
O1 P1 O3 Mg1 92.0(12) . . . . ?
O1 P1 O4 Cd1 -174.4(8) . . . 2_675 ?
O1 P1 O4 Cd2 62.2(10) . . . 3_575 ?
O2 P1 O1 Cd1 135.8(11) . . . 15_465 ?
O2 P1 O1 Cd3 -14.3(12) . . . . ?
O2 P1 O3 Cd1 28.9(11) . . . 12_554 ?
O2 P1 O3 Cd2 -147.6(10) . . . . ?
O2 P1 O3 Mg1 -147.6(10) . . . . ?
O2 P1 O4 Cd1 65.8(10) . . . 2_675 ?
O2 P1 O4 Cd2 -57.6(11) . . . 3_575 ?
O3 P1 O1 Cd1 -103.5(11) . . . 15_465 ?
O3 P1 O1 Cd3 106.3(10) . . . . ?
O3 P1 O2 Cd1 -176.3(8) . . . . ?
O3 P1 O2 Cd3 50.6(11) . . . 7_564 ?
O3 P1 O4 Cd1 -54.1(9) . . . 2_675 ?
O3 P1 O4 Cd2 -177.5(8) . . . 3_575 ?
O4 P1 O1 Cd1 17.4(13) . . . 15_465 ?
O4 P1 O1 Cd3 -132.7(9) . . . . ?
O4 P1 O2 Cd1 63.8(11) . . . . ?
O4 P1 O2 Cd3 -69.3(11) . . . 7_564 ?
O4 P1 O3 Cd1 147.3(8) . . . 12_554 ?
O4 P1 O3 Cd2 -29.2(13) . . . . ?
O4 P1 O3 Mg1 -29.2(13) . . . . ?
O5 I1 O6 Cd1 -177.5(8) . . . . ?
O5 I1 O6 Cd3 -20.7(12) . . . . ?
O5 I1 O7 Cd2 120.0(9) . . . 7_564 ?
O6 I1 O5 Cd1 -106.2(8) . . . 11_464 ?
O6 I1 O7 Cd2 -140.2(8) . . . 7_564 ?
O7 I1 O5 Cd1 -10.1(9) . . . 11_464 ?
O7 I1 O6 Cd1 88.2(8) . . . . ?
O7 I1 O6 Cd3 -114.9(12) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.36(13)
2 0.05(7)
3 0.14(8)
4 0.45(7)

