# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ps2_123_6_0m
_database_code_depnum_ccdc_archive 'CCDC 2063858'
loop_
_audit_author_name
_audit_author_address
'Xin-Xiong Li'
;Fuzhou university
China
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Cd O7 P'
_chemical_formula_weight         519.68

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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.728(3)
_cell_length_b                   13.165(2)
_cell_length_c                   30.085(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9398(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    55855
_cell_measurement_theta_min      2.6925
_cell_measurement_theta_max      25.0035

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52466
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.061
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8320
_reflns_number_gt                6744
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0900P)²+4.1777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8320
_refine_ls_number_parameters     271
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.59616(2) 0.71043(2) 0.37694(2) 0.03779(12) Uani 1 1 d . . . . .
P1 P 0.55859(3) 0.44501(7) 0.36780(2) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.55834(9) 0.55708(18) 0.36403(7) 0.0462(5) Uani 1 1 d . . . . .
O2 O 0.80672(10) 0.1891(2) 0.36638(9) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.83587(9) 0.3384(2) 0.38922(8) 0.0534(6) Uani 1 1 d . . . . .
O4 O 0.46262(10) 0.2608(2) 0.56326(7) 0.0570(6) Uani 1 1 d . . . . .
O5 O 0.39147(10) 0.3616(2) 0.54691(8) 0.0604(7) Uani 1 1 d . . . . .
O6 O 0.46576(12) 0.3058(2) 0.16487(8) 0.0674(8) Uani 1 1 d . . . . .
O7 O 0.40547(11) 0.2208(3) 0.20458(10) 0.0781(11) Uani 1 1 d . . . . .
C1 C 0.73817(14) 0.3189(3) 0.37478(9) 0.0410(7) Uani 1 1 d . . . . .
C2 C 0.52448(12) 0.3902(3) 0.32023(9) 0.0421(8) Uani 1 1 d . . . . .
C3 C 0.79711(15) 0.2781(3) 0.37696(10) 0.0426(8) Uani 1 1 d . . . . .
C4 C 0.52192(12) 0.4017(3) 0.41668(9) 0.0401(7) Uani 1 1 d . . . . .
C5 C 0.62862(13) 0.3927(3) 0.37000(9) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.44630(15) 0.2786(3) 0.20152(12) 0.0522(9) Uani 1 1 d . . . . .
C7 C 0.43781(14) 0.3210(3) 0.53730(11) 0.0477(8) Uani 1 1 d . . . . .
C8 C 0.46581(13) 0.3466(3) 0.49411(10) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.47328(13) 0.3183(3) 0.24363(11) 0.0460(8) Uani 1 1 d . . . . .
C10 C 0.72565(15) 0.4142(3) 0.38998(14) 0.0602(10) Uani 1 1 d . . . . .
H10 H 0.7541 0.4544 0.4019 0.072 Uiso 1 1 calc R U . . .
C11 C 0.69540(14) 0.2586(3) 0.35855(14) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.7032 0.1923 0.3497 0.070 Uiso 1 1 calc R U . . .
C12 C 0.67068(15) 0.4520(3) 0.38777(14) 0.0615(10) Uani 1 1 d . . . . .
H12 H 0.6626 0.5169 0.3982 0.074 Uiso 1 1 calc R U . . .
C13 C 0.64104(15) 0.2956(3) 0.35533(15) 0.0621(11) Uani 1 1 d . . . . .
H13 H 0.6128 0.2552 0.3433 0.075 Uiso 1 1 calc R U . . .
C14 C 0.53928(18) 0.3200(3) 0.44074(13) 0.0694(12) Uani 1 1 d . . . . .
H14 H 0.5703 0.2828 0.4312 0.083 Uiso 1 1 calc R U . . .
C15 C 0.47637(15) 0.4573(3) 0.43159(12) 0.0669(12) Uani 1 1 d . . . . .
H15 H 0.4645 0.5141 0.4158 0.080 Uiso 1 1 calc R U . . .
C16 C 0.51113(18) 0.2914(3) 0.47952(13) 0.0699(13) Uani 1 1 d . . . . .
H16 H 0.5231 0.2348 0.4954 0.084 Uiso 1 1 calc R U . . .
C17 C 0.44836(15) 0.4290(4) 0.46974(12) 0.0698(12) Uani 1 1 d . . . . .
H17 H 0.4172 0.4661 0.4791 0.084 Uiso 1 1 calc R U . . .
C18 C 0.4854(2) 0.3174(4) 0.32195(13) 0.0883(16) Uani 1 1 d . . . . .
H18 H 0.4750 0.2906 0.3493 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4598(2) 0.2807(4) 0.28322(14) 0.0931(18) Uani 1 1 d . U . . .
H19 H 0.4330 0.2294 0.2852 0.112 Uiso 1 1 calc R U . . .
C20 C 0.5349(2) 0.4341(5) 0.28037(19) 0.1017(16) Uani 1 1 d . U . . .
H20 H 0.5585 0.4904 0.2786 0.122 Uiso 1 1 calc R U . . .
C21 C 0.5101(2) 0.3949(5) 0.2418(2) 0.1034(17) Uani 1 1 d . U . . .
H21 H 0.5195 0.4227 0.2144 0.124 Uiso 1 1 calc 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
Cd1 O1 2.243(2) . ?
Cd1 O6 2.306(2) 3_655 ?
Cd1 O4 2.308(2) 5_666 ?
Cd1 O2 2.343(2) 8_765 ?
Cd1 O3 2.361(3) 8_765 ?
Cd1 O7 2.457(3) 3_655 ?
Cd1 O5 2.497(2) 5_666 ?
Cd1 C3 2.684(4) 8_765 ?
Cd1 C6 2.719(3) 3_655 ?
Cd1 C7 2.735(3) 5_666 ?
P1 O1 1.480(3) . ?
P1 C2 1.796(3) . ?
P1 C5 1.800(3) . ?
P1 C4 1.801(3) . ?
O2 C3 1.235(4) . ?
O2 Cd1 2.343(2) 8_755 ?
O3 C3 1.270(4) . ?
O3 Cd1 2.361(2) 8_755 ?
O4 C7 1.259(4) . ?
O4 Cd1 2.308(2) 5_666 ?
O5 C7 1.256(4) . ?
O5 Cd1 2.497(2) 5_666 ?
O6 C6 1.248(4) . ?
O6 Cd1 2.306(2) 3_645 ?
O7 C6 1.236(4) . ?
O7 Cd1 2.457(3) 3_645 ?
C1 C10 1.369(5) . ?
C1 C11 1.378(5) . ?
C1 C3 1.500(5) . ?
C2 C18 1.334(5) . ?
C2 C20 1.354(6) . ?
C3 Cd1 2.684(4) 8_755 ?
C4 C14 1.361(5) . ?
C4 C15 1.380(5) . ?
C5 C12 1.376(5) . ?
C5 C13 1.384(5) . ?
C6 C9 1.513(4) . ?
C6 Cd1 2.719(3) 3_645 ?
C7 C8 1.498(4) . ?
C7 Cd1 2.735(3) 5_666 ?
C8 C16 1.370(5) . ?
C8 C17 1.373(5) . ?
C9 C19 1.329(5) . ?
C9 C21 1.336(6) . ?
C10 C12 1.398(5) . ?
C11 C13 1.382(5) . ?
C14 C16 1.396(5) . ?
C15 C17 1.378(5) . ?
C18 C19 1.400(5) . ?
C20 C21 1.398(7) . ?

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 O6 98.09(9) . 3_655 ?
O1 Cd1 O4 92.35(9) . 5_666 ?
O6 Cd1 O4 87.18(9) 3_655 5_666 ?
O1 Cd1 O2 105.20(8) . 8_765 ?
O6 Cd1 O2 128.17(10) 3_655 8_765 ?
O4 Cd1 O2 136.03(9) 5_666 8_765 ?
O1 Cd1 O3 160.46(8) . 8_765 ?
O6 Cd1 O3 97.59(10) 3_655 8_765 ?
O4 Cd1 O3 100.00(9) 5_666 8_765 ?
O2 Cd1 O3 55.59(9) 8_765 8_765 ?
O1 Cd1 O7 82.58(10) . 3_655 ?
O6 Cd1 O7 54.20(9) 3_655 3_655 ?
O4 Cd1 O7 139.43(8) 5_666 3_655 ?
O2 Cd1 O7 83.50(9) 8_765 3_655 ?
O3 Cd1 O7 97.31(10) 8_765 3_655 ?
O1 Cd1 O5 82.19(9) . 5_666 ?
O6 Cd1 O5 141.46(9) 3_655 5_666 ?
O4 Cd1 O5 54.41(8) 5_666 5_666 ?
O2 Cd1 O5 87.90(8) 8_765 5_666 ?
O3 Cd1 O5 92.70(9) 8_765 5_666 ?
O7 Cd1 O5 159.89(11) 3_655 5_666 ?
O1 Cd1 C3 132.53(10) . 8_765 ?
O6 Cd1 C3 114.88(10) 3_655 8_765 ?
O4 Cd1 C3 121.03(10) 5_666 8_765 ?
O2 Cd1 C3 27.37(10) 8_765 8_765 ?
O3 Cd1 C3 28.23(9) 8_765 8_765 ?
O7 Cd1 C3 89.81(9) 3_655 8_765 ?
O5 Cd1 C3 90.86(8) 5_666 8_765 ?
O1 Cd1 C6 89.92(10) . 3_655 ?
O6 Cd1 C6 27.19(10) 3_655 3_655 ?
O4 Cd1 C6 113.49(10) 5_666 3_655 ?
O2 Cd1 C6 106.64(10) 8_765 3_655 ?
O3 Cd1 C6 98.82(10) 8_765 3_655 ?
O7 Cd1 C6 27.02(10) 3_655 3_655 ?
O5 Cd1 C6 164.91(9) 5_666 3_655 ?
C3 Cd1 C6 103.90(10) 8_765 3_655 ?
O1 Cd1 C7 84.78(10) . 5_666 ?
O6 Cd1 C7 114.16(10) 3_655 5_666 ?
O4 Cd1 C7 27.27(10) 5_666 5_666 ?
O2 Cd1 C7 113.56(10) 8_765 5_666 ?
O3 Cd1 C7 99.31(9) 8_765 5_666 ?
O7 Cd1 C7 161.03(9) 3_655 5_666 ?
O5 Cd1 C7 27.30(9) 5_666 5_666 ?
C3 Cd1 C7 109.15(9) 8_765 5_666 ?
C6 Cd1 C7 139.45(11) 3_655 5_666 ?
O1 P1 C2 109.75(14) . . ?
O1 P1 C5 112.84(14) . . ?
C2 P1 C5 106.95(14) . . ?
O1 P1 C4 112.08(15) . . ?
C2 P1 C4 107.81(14) . . ?
C5 P1 C4 107.15(14) . . ?
P1 O1 Cd1 151.94(13) . . ?
C3 O2 Cd1 91.9(2) . 8_755 ?
C3 O3 Cd1 90.2(2) . 8_755 ?
C7 O4 Cd1 95.6(2) . 5_666 ?
C7 O5 Cd1 87.0(2) . 5_666 ?
C6 O6 Cd1 95.2(2) . 3_645 ?
C6 O7 Cd1 88.4(2) . 3_645 ?
C10 C1 C11 119.2(3) . . ?
C10 C1 C3 121.1(3) . . ?
C11 C1 C3 119.7(3) . . ?
C18 C2 C20 117.9(4) . . ?
C18 C2 P1 124.8(3) . . ?
C20 C2 P1 116.9(3) . . ?
O2 C3 O3 122.3(3) . . ?
O2 C3 C1 120.0(3) . . ?
O3 C3 C1 117.7(3) . . ?
O2 C3 Cd1 60.73(18) . 8_755 ?
O3 C3 Cd1 61.59(18) . 8_755 ?
C1 C3 Cd1 177.0(2) . 8_755 ?
C14 C4 C15 118.9(3) . . ?
C14 C4 P1 122.6(2) . . ?
C15 C4 P1 118.4(3) . . ?
C12 C5 C13 119.6(3) . . ?
C12 C5 P1 117.8(3) . . ?
C13 C5 P1 122.6(3) . . ?
O7 C6 O6 122.2(3) . . ?
O7 C6 C9 118.8(3) . . ?
O6 C6 C9 119.0(3) . . ?
O7 C6 Cd1 64.57(19) . 3_645 ?
O6 C6 Cd1 57.63(18) . 3_645 ?
C9 C6 Cd1 176.4(3) . 3_645 ?
O5 C7 O4 122.3(3) . . ?
O5 C7 C8 119.5(3) . . ?
O4 C7 C8 118.2(3) . . ?
O5 C7 Cd1 65.75(17) . 5_666 ?
O4 C7 Cd1 57.13(17) . 5_666 ?
C8 C7 Cd1 169.5(2) . 5_666 ?
C16 C8 C17 119.0(3) . . ?
C16 C8 C7 120.4(3) . . ?
C17 C8 C7 120.5(3) . . ?
C19 C9 C21 118.3(4) . . ?
C19 C9 C6 121.3(3) . . ?
C21 C9 C6 120.3(4) . . ?
C1 C10 C12 120.9(3) . . ?
C1 C11 C13 120.6(4) . . ?
C5 C12 C10 119.6(4) . . ?
C5 C13 C11 120.2(3) . . ?
C4 C14 C16 120.9(3) . . ?
C17 C15 C4 120.3(4) . . ?
C8 C16 C14 120.0(4) . . ?
C8 C17 C15 120.9(3) . . ?
C2 C18 C19 121.1(4) . . ?
C9 C19 C18 120.8(4) . . ?
C2 C20 C21 120.0(5) . . ?
C9 C21 C20 121.3(5) . . ?

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
C2 P1 O1 Cd1 -149.6(3) . . . . ?
C5 P1 O1 Cd1 -30.4(3) . . . . ?
C4 P1 O1 Cd1 90.6(3) . . . . ?
O1 P1 C2 C18 -132.6(4) . . . . ?
C5 P1 C2 C18 104.7(4) . . . . ?
C4 P1 C2 C18 -10.3(4) . . . . ?
O1 P1 C2 C20 39.7(4) . . . . ?
C5 P1 C2 C20 -83.0(4) . . . . ?
C4 P1 C2 C20 162.0(3) . . . . ?
Cd1 O2 C3 O3 -2.2(3) 8_755 . . . ?
Cd1 O2 C3 C1 176.6(2) 8_755 . . . ?
Cd1 O3 C3 O2 2.2(3) 8_755 . . . ?
Cd1 O3 C3 C1 -176.7(2) 8_755 . . . ?
C10 C1 C3 O2 174.2(3) . . . . ?
C11 C1 C3 O2 -3.7(5) . . . . ?
C10 C1 C3 O3 -6.9(5) . . . . ?
C11 C1 C3 O3 175.2(3) . . . . ?
O1 P1 C4 C14 -143.5(3) . . . . ?
C2 P1 C4 C14 95.6(3) . . . . ?
C5 P1 C4 C14 -19.2(4) . . . . ?
O1 P1 C4 C15 32.7(3) . . . . ?
C2 P1 C4 C15 -88.2(3) . . . . ?
C5 P1 C4 C15 157.0(3) . . . . ?
O1 P1 C5 C12 28.7(3) . . . . ?
C2 P1 C5 C12 149.5(3) . . . . ?
C4 P1 C5 C12 -95.1(3) . . . . ?
O1 P1 C5 C13 -152.4(3) . . . . ?
C2 P1 C5 C13 -31.6(3) . . . . ?
C4 P1 C5 C13 83.8(3) . . . . ?
Cd1 O7 C6 O6 1.7(4) 3_645 . . . ?
Cd1 O7 C6 C9 -178.7(3) 3_645 . . . ?
Cd1 O6 C6 O7 -1.8(4) 3_645 . . . ?
Cd1 O6 C6 C9 178.6(3) 3_645 . . . ?
Cd1 O5 C7 O4 8.5(4) 5_666 . . . ?
Cd1 O5 C7 C8 -169.8(3) 5_666 . . . ?
Cd1 O4 C7 O5 -9.2(4) 5_666 . . . ?
Cd1 O4 C7 C8 169.1(3) 5_666 . . . ?
O5 C7 C8 C16 -169.1(4) . . . . ?
O4 C7 C8 C16 12.5(5) . . . . ?
Cd1 C7 C8 C16 73.2(16) 5_666 . . . ?
O5 C7 C8 C17 14.4(5) . . . . ?
O4 C7 C8 C17 -164.0(4) . . . . ?
Cd1 C7 C8 C17 -103.3(15) 5_666 . . . ?
O7 C6 C9 C19 10.4(6) . . . . ?
O6 C6 C9 C19 -170.0(4) . . . . ?
O7 C6 C9 C21 -167.4(4) . . . . ?
O6 C6 C9 C21 12.2(6) . . . . ?
C11 C1 C10 C12 -2.3(6) . . . . ?
C3 C1 C10 C12 179.8(3) . . . . ?
C10 C1 C11 C13 3.6(6) . . . . ?
C3 C1 C11 C13 -178.5(4) . . . . ?
C13 C5 C12 C10 1.2(6) . . . . ?
P1 C5 C12 C10 -179.9(3) . . . . ?
C1 C10 C12 C5 -0.1(6) . . . . ?
C12 C5 C13 C11 0.0(6) . . . . ?
P1 C5 C13 C11 -178.8(3) . . . . ?
C1 C11 C13 C5 -2.5(6) . . . . ?
C15 C4 C14 C16 1.0(7) . . . . ?
P1 C4 C14 C16 177.3(4) . . . . ?
C14 C4 C15 C17 -1.3(6) . . . . ?
P1 C4 C15 C17 -177.7(3) . . . . ?
C17 C8 C16 C14 0.9(7) . . . . ?
C7 C8 C16 C14 -175.7(4) . . . . ?
C4 C14 C16 C8 -0.8(7) . . . . ?
C16 C8 C17 C15 -1.2(6) . . . . ?
C7 C8 C17 C15 175.4(4) . . . . ?
C4 C15 C17 C8 1.4(7) . . . . ?
C20 C2 C18 C19 6.0(8) . . . . ?
P1 C2 C18 C19 178.3(4) . . . . ?
C21 C9 C19 C18 -2.8(8) . . . . ?
C6 C9 C19 C18 179.4(5) . . . . ?
C2 C18 C19 C9 -0.8(9) . . . . ?
C18 C2 C20 C21 -7.7(7) . . . . ?
P1 C2 C20 C21 179.5(4) . . . . ?
C19 C9 C21 C20 1.0(8) . . . . ?
C6 C9 C21 C20 178.9(4) . . . . ?
C2 C20 C21 C9 4.3(8) . . . . ?

_refine_diff_density_max         1.369
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.071


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.020 -0.001 6253.6 861.1
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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 2063859'
loop_
_audit_author_name
_audit_author_address
'Xin-Xiong Li'
;Fuzhou university
China
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cd O7 P'
_chemical_formula_weight         565.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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'

_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                   15.135(4)
_cell_length_b                   22.028(5)
_cell_length_c                   18.370(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.248(4)
_cell_angle_gamma                90
_cell_volume                     6007(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    20895
_cell_measurement_theta_min      2.674
_cell_measurement_theta_max      24.864

_exptl_crystal_description       rodelike
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex Duo II'
_diffrn_measurement_method       multi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20446
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_full        25.089
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10563
_reflns_number_gt                5913
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10563
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.37486(2) 0.40362(2) 0.14368(2) 0.02861(12) Uani 1 1 d . . . . .
Cd2 Cd 0.88815(2) 0.90534(2) -0.11187(2) 0.02632(11) Uani 1 1 d . . . . .
O1 O 0.9025(2) 0.62604(15) 0.27310(17) 0.0282(9) Uani 1 1 d . . . . .
O2 O 0.3656(3) 1.12850(15) -0.24042(19) 0.0344(9) Uani 1 1 d . . . . .
O3 O 0.9121(3) 0.86319(17) 0.0098(2) 0.0506(12) Uani 1 1 d . . . . .
O4 O 0.8736(3) 0.80217(16) -0.0854(2) 0.0381(10) Uani 1 1 d . . . . .
O5 O 0.5339(3) 0.4094(2) 0.1844(2) 0.0537(12) Uani 1 1 d . . . . .
O6 O 0.4684(3) 0.4829(2) 0.1124(3) 0.0568(13) Uani 1 1 d . . . . .
O7 O 1.2135(3) 0.4161(2) 0.1120(2) 0.0626(14) Uani 1 1 d . . . . .
O8 O 1.2948(3) 0.49032(18) 0.1676(2) 0.0452(11) Uani 1 1 d . . . . .
O9 O 0.7927(3) 0.98183(18) -0.0845(2) 0.0439(10) Uani 1 1 d . . . . .
O10 O 0.7250(3) 0.90410(18) -0.1456(2) 0.0428(10) Uani 1 1 d . . . . .
O11 O 0.3639(3) 1.29896(16) 0.1150(2) 0.0409(10) Uani 1 1 d . . . . .
O12 O 0.3901(3) 1.36104(17) 0.0280(2) 0.0388(10) Uani 1 1 d . . . . .
O13 O -0.0360(3) 0.99408(18) -0.1405(2) 0.0404(10) Uani 1 1 d . . . . .
O14 O 0.0458(3) 0.91949(19) -0.0831(2) 0.0441(11) Uani 1 1 d . . . . .
P1 P 0.88735(9) 0.60100(6) 0.19634(7) 0.0247(3) Uani 1 1 d . . . . .
P2 P 0.37527(9) 1.10004(6) -0.16523(7) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.8808(3) 0.6628(2) 0.1303(3) 0.0250(12) Uani 1 1 d . . . . .
C2 C 0.8606(4) 0.6537(2) 0.0549(3) 0.0337(14) Uani 1 1 d . . . . .
H2B H 0.8449 0.6153 0.0356 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8640(4) 0.7021(2) 0.0082(3) 0.0374(15) Uani 1 1 d . . . . .
H3A H 0.8520 0.6957 -0.0428 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8844(4) 0.7590(2) 0.0348(3) 0.0355(14) Uani 1 1 d . . . . .
C5 C 0.9004(4) 0.7678(3) 0.1105(3) 0.0419(16) Uani 1 1 d . . . . .
H5A H 0.9120 0.8068 0.1293 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8995(4) 0.7210(3) 0.1578(3) 0.0374(15) Uani 1 1 d . . . . .
H6A H 0.9115 0.7277 0.2088 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8908(4) 0.8111(3) -0.0167(3) 0.0349(14) Uani 1 1 d . . . . .
C8 C 0.7888(3) 0.5566(2) 0.1750(3) 0.0247(12) Uani 1 1 d . . . . .
C9 C 0.7840(4) 0.5034(3) 0.2135(3) 0.0419(15) Uani 1 1 d . . . . .
H9A H 0.8353 0.4886 0.2447 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7020(4) 0.4710(3) 0.2061(3) 0.0377(15) Uani 1 1 d . . . . .
H10A H 0.6993 0.4355 0.2329 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6269(4) 0.4922(3) 0.1595(3) 0.0385(15) Uani 1 1 d . . . . .
C12 C 0.6302(4) 0.5468(3) 0.1203(4) 0.0562(19) Uani 1 1 d . . . . .
H12A H 0.5785 0.5620 0.0900 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7113(4) 0.5775(3) 0.1272(3) 0.0461(16) Uani 1 1 d . . . . .
H13A H 0.7142 0.6127 0.0998 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5361(4) 0.4594(3) 0.1504(4) 0.0425(17) Uani 1 1 d . . . . .
C15 C 0.9813(3) 0.5577(2) 0.1799(3) 0.0246(12) Uani 1 1 d . . . . .
C16 C 0.9741(4) 0.5074(3) 0.1321(3) 0.0466(16) Uani 1 1 d . . . . .
H16A H 0.9179 0.4931 0.1088 0.056 Uiso 1 1 calc R U . . .
C17 C 1.0526(4) 0.4792(3) 0.1202(3) 0.0428(16) Uani 1 1 d . . . . .
H17A H 1.0477 0.4461 0.0883 0.051 Uiso 1 1 calc R U . . .
C18 C 1.1423(4) 0.5496(3) 0.1995(3) 0.0350(14) Uani 1 1 d . . . . .
H18A H 1.1989 0.5642 0.2215 0.042 Uiso 1 1 calc R U . . .
C19 C 1.1350(4) 0.4983(3) 0.1530(3) 0.0345(14) Uani 1 1 d . . . . .
C20 C 1.0672(4) 0.5779(2) 0.2124(3) 0.0349(14) Uani 1 1 d . . . . .
H20A H 1.0731 0.6115 0.2436 0.042 Uiso 1 1 calc R U . . .
C21 C 1.2198(4) 0.4664(3) 0.1428(3) 0.0385(15) Uani 1 1 d . . . . .
C22 C 0.4751(3) 1.0531(2) -0.1431(3) 0.0270(12) Uani 1 1 d . . . . .
C23 C 0.5488(4) 1.0736(3) -0.0956(3) 0.0426(16) Uani 1 1 d . . . . .
H23A H 0.5459 1.1095 -0.0694 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6291(4) 1.0410(3) -0.0861(3) 0.0405(15) Uani 1 1 d . . . . .
H24A H 0.6796 1.0558 -0.0538 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6351(4) 0.9877(3) -0.1231(3) 0.0315(13) Uani 1 1 d . . . . .
C26 C 0.5573(4) 0.9670(3) -0.1703(3) 0.0422(16) Uani 1 1 d . . . . .
H26A H 0.5588 0.9303 -0.1949 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4786(4) 0.9997(2) -0.1812(3) 0.0357(14) Uani 1 1 d . . . . .
H27A H 0.4280 0.9858 -0.2141 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7217(4) 0.9553(3) -0.1175(3) 0.0311(14) Uani 1 1 d . . . . .
C29 C 0.3825(4) 1.1589(2) -0.0970(3) 0.0294(13) Uani 1 1 d . . . . .
C30 C 0.3435(4) 1.1523(3) -0.0344(3) 0.0390(15) Uani 1 1 d . . . . .
H30A H 0.3164 1.1159 -0.0254 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3456(4) 1.2008(3) 0.0139(3) 0.0426(16) Uani 1 1 d . . . . .
H31A H 0.3230 1.1956 0.0571 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3801(3) 1.2564(3) 0.0000(3) 0.0321(14) Uani 1 1 d . . . . .
C33 C 0.4230(4) 1.2612(3) -0.0607(3) 0.0454(17) Uani 1 1 d . . . . .
H33A H 0.4518 1.2971 -0.0692 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4223(4) 1.2131(3) -0.1069(3) 0.0433(17) Uani 1 1 d . . . . .
H34A H 0.4504 1.2173 -0.1474 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3793(4) 1.3092(3) 0.0500(3) 0.0307(13) Uani 1 1 d . . . . .
C36 C 0.2795(4) 1.0565(2) -0.1540(3) 0.0278(12) Uani 1 1 d . . . . .
C37 C 0.2857(4) 1.0045(3) -0.1107(3) 0.0345(14) Uani 1 1 d . . . . .
H37A H 0.3418 0.9888 -0.0893 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2073(5) 0.9762(3) -0.0994(3) 0.0463(17) Uani 1 1 d . . . . .
H38A H 0.2115 0.9401 -0.0726 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1229(4) 1.0008(3) -0.1274(3) 0.0328(14) Uani 1 1 d . . . . .
C40 C 0.1178(4) 1.0522(3) -0.1698(3) 0.0385(15) Uani 1 1 d . . . . .
H40A H 0.0614 1.0682 -0.1899 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1945(4) 1.0813(2) -0.1838(3) 0.0336(14) Uani 1 1 d . . . . .
H41A H 0.1897 1.1164 -0.2124 0.040 Uiso 1 1 calc R U . . .
C42 C 0.0393(5) 0.9705(3) -0.1162(3) 0.0415(16) Uani 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
Cd1 O2 2.274(3) 4_576 ?
Cd1 O8 2.348(4) 1_455 ?
Cd1 O11 2.363(4) 1_545 ?
Cd1 O12 2.374(3) 1_545 ?
Cd1 O5 2.380(4) . ?
Cd1 O6 2.388(4) . ?
Cd1 O7 2.413(4) 1_455 ?
Cd1 C35 2.709(5) 1_545 ?
Cd1 C14 2.713(6) . ?
Cd1 C21 2.722(6) 1_455 ?
Cd2 O1 2.274(3) 4_575 ?
Cd2 O9 2.337(4) . ?
Cd2 O4 2.344(4) . ?
Cd2 O14 2.362(4) 1_655 ?
Cd2 O13 2.378(4) 1_655 ?
Cd2 O3 2.382(4) . ?
Cd2 O10 2.426(4) . ?
Cd2 C7 2.708(5) . ?
Cd2 C42 2.715(6) 1_655 ?
Cd2 C28 2.733(6) . ?
O1 P1 1.490(3) . ?
O1 Cd2 2.274(3) 4_576 ?
O2 P2 1.498(4) . ?
O2 Cd1 2.274(3) 4_575 ?
O3 C7 1.263(6) . ?
O4 C7 1.252(6) . ?
O5 C14 1.269(7) . ?
O6 C14 1.235(8) . ?
O7 C21 1.241(7) . ?
O7 Cd1 2.413(4) 1_655 ?
O8 C21 1.254(7) . ?
O8 Cd1 2.348(4) 1_655 ?
O9 C28 1.269(7) . ?
O10 C28 1.246(6) . ?
O11 C35 1.281(6) . ?
O11 Cd1 2.364(4) 1_565 ?
O12 C35 1.232(6) . ?
O12 Cd1 2.374(3) 1_565 ?
O13 C42 1.254(7) . ?
O13 Cd2 2.378(4) 1_455 ?
O14 C42 1.271(7) . ?
O14 Cd2 2.362(4) 1_455 ?
P1 C8 1.763(5) . ?
P1 C15 1.786(5) . ?
P1 C1 1.814(5) . ?
P2 C36 1.784(5) . ?
P2 C29 1.792(5) . ?
P2 C22 1.811(5) . ?
C1 C2 1.374(7) . ?
C1 C6 1.386(7) . ?
C2 C3 1.374(7) . ?
C3 C4 1.358(7) . ?
C4 C5 1.377(7) . ?
C4 C7 1.504(7) . ?
C5 C6 1.352(7) . ?
C8 C9 1.377(7) . ?
C8 C13 1.399(8) . ?
C9 C10 1.414(7) . ?
C10 C11 1.364(8) . ?
C11 C12 1.408(8) . ?
C11 C14 1.533(8) . ?
C12 C13 1.385(8) . ?
C15 C20 1.394(7) . ?
C15 C16 1.403(7) . ?
C16 C17 1.396(7) . ?
C17 C19 1.342(8) . ?
C18 C20 1.358(7) . ?
C18 C19 1.408(7) . ?
C19 C21 1.507(8) . ?
C21 Cd1 2.722(6) 1_655 ?
C22 C23 1.353(8) . ?
C22 C27 1.375(7) . ?
C23 C24 1.393(8) . ?
C24 C25 1.369(7) . ?
C25 C26 1.396(8) . ?
C25 C28 1.477(7) . ?
C26 C27 1.372(7) . ?
C29 C34 1.367(7) . ?
C29 C30 1.398(6) . ?
C30 C31 1.386(7) . ?
C31 C32 1.374(7) . ?
C32 C33 1.399(6) . ?
C32 C35 1.484(7) . ?
C33 C34 1.356(7) . ?
C35 Cd1 2.709(5) 1_565 ?
C36 C37 1.386(7) . ?
C36 C41 1.406(7) . ?
C37 C38 1.391(7) . ?
C38 C39 1.391(8) . ?
C39 C40 1.368(8) . ?
C39 C42 1.480(8) . ?
C40 C41 1.394(7) . ?
C42 Cd2 2.715(6) 1_455 ?

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
O2 Cd1 O8 87.11(13) 4_576 1_455 ?
O2 Cd1 O11 83.71(12) 4_576 1_545 ?
O8 Cd1 O11 144.95(14) 1_455 1_545 ?
O2 Cd1 O12 138.53(13) 4_576 1_545 ?
O8 Cd1 O12 129.21(14) 1_455 1_545 ?
O11 Cd1 O12 55.26(12) 1_545 1_545 ?
O2 Cd1 O5 88.07(14) 4_576 . ?
O8 Cd1 O5 115.13(15) 1_455 . ?
O11 Cd1 O5 98.32(15) 1_545 . ?
O12 Cd1 O5 91.91(14) 1_545 . ?
O2 Cd1 O6 126.95(15) 4_576 . ?
O8 Cd1 O6 78.59(14) 1_455 . ?
O11 Cd1 O6 132.74(13) 1_545 . ?
O12 Cd1 O6 84.71(14) 1_545 . ?
O5 Cd1 O6 54.94(15) . . ?
O2 Cd1 O7 90.97(15) 4_576 1_455 ?
O8 Cd1 O7 54.40(15) 1_455 1_455 ?
O11 Cd1 O7 91.93(15) 1_545 1_455 ?
O12 Cd1 O7 95.69(14) 1_545 1_455 ?
O5 Cd1 O7 169.53(16) . 1_455 ?
O6 Cd1 O7 118.57(17) . 1_455 ?
O2 Cd1 C35 111.70(15) 4_576 1_545 ?
O8 Cd1 C35 145.16(16) 1_455 1_545 ?
O11 Cd1 C35 28.22(13) 1_545 1_545 ?
O12 Cd1 C35 27.04(13) 1_545 1_545 ?
O5 Cd1 C35 95.27(15) . 1_545 ?
O6 Cd1 C35 108.61(15) . 1_545 ?
O7 Cd1 C35 94.77(15) 1_455 1_545 ?
O2 Cd1 C14 108.54(17) 4_576 . ?
O8 Cd1 C14 96.64(18) 1_455 . ?
O11 Cd1 C14 118.35(17) 1_545 . ?
O12 Cd1 C14 88.62(15) 1_545 . ?
O5 Cd1 C14 27.88(17) . . ?
O6 Cd1 C14 27.07(17) . . ?
O7 Cd1 C14 144.9(2) 1_455 . ?
C35 Cd1 C14 104.05(16) 1_545 . ?
O2 Cd1 C21 87.29(14) 4_576 1_455 ?
O8 Cd1 C21 27.38(16) 1_455 1_455 ?
O11 Cd1 C21 118.15(18) 1_545 1_455 ?
O12 Cd1 C21 115.45(16) 1_545 1_455 ?
O5 Cd1 C21 142.42(19) . 1_455 ?
O6 Cd1 C21 100.26(18) . 1_455 ?
O7 Cd1 C21 27.11(16) 1_455 1_455 ?
C35 Cd1 C21 120.98(19) 1_545 1_455 ?
C14 Cd1 C21 122.5(2) . 1_455 ?
O1 Cd2 O9 126.46(13) 4_575 . ?
O1 Cd2 O4 85.88(12) 4_575 . ?
O9 Cd2 O4 124.57(13) . . ?
O1 Cd2 O14 88.42(13) 4_575 1_655 ?
O9 Cd2 O14 119.77(15) . 1_655 ?
O4 Cd2 O14 102.32(14) . 1_655 ?
O1 Cd2 O13 84.62(12) 4_575 1_655 ?
O9 Cd2 O13 78.47(14) . 1_655 ?
O4 Cd2 O13 155.84(13) . 1_655 ?
O14 Cd2 O13 55.29(14) 1_655 1_655 ?
O1 Cd2 O3 136.79(13) 4_575 . ?
O9 Cd2 O3 93.83(14) . . ?
O4 Cd2 O3 55.26(13) . . ?
O14 Cd2 O3 83.06(15) 1_655 . ?
O13 Cd2 O3 122.46(15) 1_655 . ?
O1 Cd2 O10 92.09(12) 4_575 . ?
O9 Cd2 O10 54.69(14) . . ?
O4 Cd2 O10 84.83(14) . . ?
O14 Cd2 O10 172.86(14) 1_655 . ?
O13 Cd2 O10 117.66(14) 1_655 . ?
O3 Cd2 O10 101.32(14) . . ?
O1 Cd2 C7 112.00(15) 4_575 . ?
O9 Cd2 C7 110.22(15) . . ?
O4 Cd2 C7 27.50(14) . . ?
O14 Cd2 C7 94.00(16) 1_655 . ?
O13 Cd2 C7 145.69(17) 1_655 . ?
O3 Cd2 C7 27.80(14) . . ?
O10 Cd2 C7 92.42(15) . . ?
O1 Cd2 C42 84.25(14) 4_575 1_655 ?
O9 Cd2 C42 100.67(17) . 1_655 ?
O4 Cd2 C42 129.22(18) . 1_655 ?
O14 Cd2 C42 27.90(16) 1_655 1_655 ?
O13 Cd2 C42 27.50(16) 1_655 1_655 ?
O3 Cd2 C42 104.97(17) . 1_655 ?
O10 Cd2 C42 145.11(18) . 1_655 ?
C7 Cd2 C42 121.14(19) . 1_655 ?
O1 Cd2 C28 109.99(15) 4_575 . ?
O9 Cd2 C28 27.61(15) . . ?
O4 Cd2 C28 105.96(15) . . ?
O14 Cd2 C28 147.05(16) 1_655 . ?
O13 Cd2 C28 98.16(15) 1_655 . ?
O3 Cd2 C28 99.39(15) . . ?
O10 Cd2 C28 27.11(14) . . ?
C7 Cd2 C28 103.32(15) . . ?
C42 Cd2 C28 124.21(19) 1_655 . ?
P1 O1 Cd2 137.9(2) . 4_576 ?
P2 O2 Cd1 136.1(2) . 4_575 ?
C7 O3 Cd2 90.6(3) . . ?
C7 O4 Cd2 92.7(3) . . ?
C14 O5 Cd1 90.8(4) . . ?
C14 O6 Cd1 91.3(4) . . ?
C21 O7 Cd1 90.4(4) . 1_655 ?
C21 O8 Cd1 93.1(4) . 1_655 ?
C28 O9 Cd2 93.8(3) . . ?
C28 O10 Cd2 90.3(4) . . ?
C35 O11 Cd1 91.0(3) . 1_565 ?
C35 O12 Cd1 91.8(3) . 1_565 ?
C42 O13 Cd2 91.4(4) . 1_455 ?
C42 O14 Cd2 91.7(4) . 1_455 ?
O1 P1 C8 112.6(2) . . ?
O1 P1 C15 112.2(2) . . ?
C8 P1 C15 109.4(2) . . ?
O1 P1 C1 109.5(2) . . ?
C8 P1 C1 109.5(2) . . ?
C15 P1 C1 103.3(2) . . ?
O2 P2 C36 113.3(2) . . ?
O2 P2 C29 108.9(2) . . ?
C36 P2 C29 104.4(2) . . ?
O2 P2 C22 112.0(2) . . ?
C36 P2 C22 109.1(2) . . ?
C29 P2 C22 108.8(3) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 P1 122.5(4) . . ?
C6 C1 P1 118.0(4) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 121.6(5) . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 C7 121.1(5) . . ?
C5 C4 C7 120.5(5) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C1 119.9(5) . . ?
O4 C7 O3 121.3(5) . . ?
O4 C7 C4 119.2(5) . . ?
O3 C7 C4 119.6(5) . . ?
O4 C7 Cd2 59.8(3) . . ?
O3 C7 Cd2 61.6(3) . . ?
C4 C7 Cd2 175.5(4) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 P1 119.0(4) . . ?
C13 C8 P1 121.7(4) . . ?
C8 C9 C10 120.8(6) . . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 C14 121.8(6) . . ?
C12 C11 C14 117.9(6) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 C8 121.0(6) . . ?
O6 C14 O5 122.9(6) . . ?
O6 C14 C11 119.4(6) . . ?
O5 C14 C11 117.7(6) . . ?
O6 C14 Cd1 61.6(3) . . ?
O5 C14 Cd1 61.3(3) . . ?
C11 C14 Cd1 176.1(4) . . ?
C20 C15 C16 118.1(5) . . ?
C20 C15 P1 117.6(4) . . ?
C16 C15 P1 124.1(4) . . ?
C17 C16 C15 119.0(6) . . ?
C19 C17 C16 122.3(6) . . ?
C20 C18 C19 120.3(5) . . ?
C17 C19 C18 118.7(5) . . ?
C17 C19 C21 122.5(5) . . ?
C18 C19 C21 118.8(6) . . ?
C18 C20 C15 121.5(5) . . ?
O7 C21 O8 121.6(5) . . ?
O7 C21 C19 118.8(6) . . ?
O8 C21 C19 119.5(6) . . ?
O7 C21 Cd1 62.5(3) . 1_655 ?
O8 C21 Cd1 59.5(3) . 1_655 ?
C19 C21 Cd1 172.2(4) . 1_655 ?
C23 C22 C27 120.4(5) . . ?
C23 C22 P2 120.0(4) . . ?
C27 C22 P2 119.2(4) . . ?
C22 C23 C24 119.9(5) . . ?
C25 C24 C23 121.4(6) . . ?
C24 C25 C26 117.3(5) . . ?
C24 C25 C28 121.6(6) . . ?
C26 C25 C28 121.0(5) . . ?
C27 C26 C25 121.6(6) . . ?
C26 C27 C22 119.5(6) . . ?
O10 C28 O9 121.0(5) . . ?
O10 C28 C25 121.0(6) . . ?
O9 C28 C25 117.9(5) . . ?
O10 C28 Cd2 62.6(3) . . ?
O9 C28 Cd2 58.5(3) . . ?
C25 C28 Cd2 174.5(4) . . ?
C34 C29 C30 117.9(5) . . ?
C34 C29 P2 120.5(4) . . ?
C30 C29 P2 121.5(4) . . ?
C31 C30 C29 119.1(5) . . ?
C32 C31 C30 122.0(5) . . ?
C31 C32 C33 117.9(5) . . ?
C31 C32 C35 122.3(5) . . ?
C33 C32 C35 119.6(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C29 123.3(5) . . ?
O12 C35 O11 121.9(5) . . ?
O12 C35 C32 120.5(5) . . ?
O11 C35 C32 117.6(5) . . ?
O12 C35 Cd1 61.2(3) . 1_565 ?
O11 C35 Cd1 60.7(3) . 1_565 ?
C32 C35 Cd1 178.3(4) . 1_565 ?
C37 C36 C41 119.9(5) . . ?
C37 C36 P2 123.0(4) . . ?
C41 C36 P2 116.6(4) . . ?
C36 C37 C38 119.4(6) . . ?
C37 C38 C39 121.3(5) . . ?
C40 C39 C38 118.6(5) . . ?
C40 C39 C42 119.9(6) . . ?
C38 C39 C42 121.4(6) . . ?
C39 C40 C41 121.9(6) . . ?
C40 C41 C36 118.7(5) . . ?
O13 C42 O14 121.1(6) . . ?
O13 C42 C39 120.3(6) . . ?
O14 C42 C39 118.5(6) . . ?
O13 C42 Cd2 61.1(3) . 1_455 ?
O14 C42 Cd2 60.4(3) . 1_455 ?
C39 C42 Cd2 172.1(4) . 1_455 ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.115




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.220 0.250 0.029 1283.5 253.1
2 0.209 0.750 0.305 1283.4 251.7
_platon_squeeze_details          
; ?
;

