# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 2045199'
loop_
_audit_author_name
_audit_author_address
'Wu Guomei'
;Tianjin University of Science and Technology 
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C28 H44 Cd8 O44 P8)'
_chemical_formula_sum            'C7 H7 Cd2 O11 P2'
_chemical_formula_weight         553.87
_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'
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'

_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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   10.4801(3)
_cell_length_b                   17.4762(5)
_cell_length_c                   7.0392(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1289.25(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0470
_cell_measurement_theta_min      2.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9059
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'abstract diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1410
_reflns_number_total             1422
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         1.642
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.0142(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.089
_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)+(0.1000P)²+29.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: P1(0.5) O1(0.5) H1A(0.5) O4(0.5) H4B(0.5)
 Fixed U13: Cd1(0) Cd2(0) P2(0) O2(0) O5(0) O6(0) O7(0) O8(0) C1(0) C2(0)
 C3(0) C4(0) C5(0) C6(0) C7(0)
 Fixed U23: Cd1(0) Cd2(0) P2(0) O2(0) O5(0) O6(0) O7(0) O8(0) C1(0) C2(0)
 C3(0) C4(0) C5(0) C6(0) C7(0)
 Fixed Uiso: H1A(0.032) H4B(0.054) H2A(0.021) H4A(0.02) H6A(0.021)
 Fixed X: H1A(0.3453) H4B(0.6586) H2A(0.4717) H4A(0.1103) H6A(0.392)
 Fixed Y: H1A(0.5614) H4B(0.2973) H2A(0.2122) H4A(0.2819) H6A(0.437)
 Fixed Z: Cd1(0.75) Cd2(0.75) P2(0.75) H1A(0.9153) O2(0.75) H4B(0.4273)
 O5(0.75) O6(0.75) O7(0.75) O8(0.75) C1(0.75) C2(0.75) H2A(0.75) C3(0.75)
 C4(0.75) H4A(0.75) C5(0.75) C6(0.75) H6A(0.75) C7(0.75)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.82484(8) 0.50296(4) 0.7500 0.0078(4) Uani 1 2 d S T P A .
Cd2 Cd 0.22726(8) 0.60743(5) 0.7500 0.0139(4) Uani 1 2 d S T P A .
P1 P 0.6219(4) 0.3466(2) 0.6637(7) 0.0124(9) Uani 0.5 1 d . . P A 1
P2 P 0.1287(3) 0.45007(15) 0.7500 0.0067(6) Uani 1 2 d S T P A .
O1 O 0.4177(12) 0.5696(8) 0.876(2) 0.021(3) Uani 0.5 1 d D . P A 2
H1A H 0.3453 0.5614 0.9153 0.032 Uiso 0.5 1 calc DR U P A 2
O2 O -0.0085(7) 0.4181(4) 0.7500 0.0081(15) Uani 1 2 d S T P . .
O3 O 0.1580(6) 0.5002(3) 0.9252(9) 0.0097(12) Uani 1 1 d . . . . .
O4 O 0.6388(15) 0.3412(10) 0.456(2) 0.036(4) Uani 0.5 1 d . . P A 1
H4B H 0.6586 0.2973 0.4273 0.054 Uiso 0.5 1 calc R U P A 1
O5 O 0.6989(10) 0.2756(6) 0.7500 0.027(2) Uani 1 2 d S T P . .
O6 O 0.6608(9) 0.4208(5) 0.7500 0.019(2) Uani 1 2 d S T P . .
O7 O 0.3321(8) 0.1004(5) 0.7500 0.017(2) Uani 1 2 d S T P . .
O8 O 0.1316(8) 0.1342(4) 0.7500 0.0140(18) Uani 1 2 d S T P . .
O9 O 0.0913(10) 0.6727(4) 0.5445(12) 0.040(2) Uani 1 1 d D . . . .
C1 C 0.4572(11) 0.3273(7) 0.7500 0.0178(12) Uani 1 2 d S TU P . .
C2 C 0.4127(11) 0.2519(7) 0.7500 0.0175(12) Uani 1 2 d S TU P A .
H2A H 0.4717 0.2122 0.7500 0.021 Uiso 1 2 calc R U P . .
C3 C 0.2867(11) 0.2349(7) 0.7500 0.0171(12) Uani 1 2 d S TU P . .
C4 C 0.1970(11) 0.2933(7) 0.7500 0.0168(12) Uani 1 2 d S TU P A .
H4A H 0.1103 0.2819 0.7500 0.020 Uiso 1 2 calc R U P . .
C5 C 0.2375(11) 0.3689(7) 0.7500 0.0170(12) Uani 1 2 d S TU P . .
C6 C 0.3658(12) 0.3862(7) 0.7500 0.0174(12) Uani 1 2 d S TU P A .
H6A H 0.3920 0.4370 0.7500 0.021 Uiso 1 2 calc R U P . .
C7 C 0.2478(11) 0.1515(7) 0.7500 0.012(2) Uani 1 2 d S T P A .
H1B H 0.443(7) 0.615(4) 0.90(2) 0.08(6) Uiso 1 1 d D . . . .
H9A H 0.091(13) 0.635(8) 0.47(2) 0.11(8) Uiso 1 1 d D . . . .
H9B H 0.156(5) 0.682(5) 0.507(15) 0.00(3) Uiso 1 1 d 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 2.292(8) 1_655 ?
Cd1 O3 2.294(6) 2_664 ?
Cd1 O3 2.294(6) 5_667 ?
Cd1 O6 2.239(9) . ?
Cd1 O7 2.368(8) 3_656 ?
Cd1 O8 2.339(8) 3_656 ?
Cd1 C7 2.706(12) 3_656 ?
Cd2 P2 2.938(3) . ?
Cd2 O1 2.284(13) . ?
Cd2 O1 2.284(13) 6_557 ?
Cd2 O3 2.358(5) 6_557 ?
Cd2 O3 2.358(5) . ?
Cd2 O4 2.208(15) 2_665 ?
Cd2 O4 2.208(15) 5_666 ?
Cd2 O9 2.329(9) 6_557 ?
Cd2 O9 2.329(9) . ?
Cd2 H9B 2.28(11) . ?
P1 P1 1.215(10) 6_557 ?
P1 O4 1.476(17) . ?
P1 O5 1.600(10) . ?
P1 O6 1.489(9) . ?
P1 C1 1.861(12) . ?
P2 O2 1.543(8) . ?
P2 O3 1.544(6) 6_557 ?
P2 O3 1.544(6) . ?
P2 C5 1.820(13) . ?
O1 O1 1.78(3) 6_557 ?
O1 H1A 0.8200 . ?
O1 H1B 0.84(2) . ?
O2 Cd1 2.292(8) 1_455 ?
O3 Cd1 2.294(6) 5_667 ?
O4 Cd2 2.208(15) 5_666 ?
O4 H4B 0.8200 . ?
O5 P1 1.601(10) 6_557 ?
O6 P1 1.489(9) 6_557 ?
O7 Cd1 2.368(8) 3_646 ?
O7 C7 1.257(15) . ?
O8 Cd1 2.339(8) 3_646 ?
O8 C7 1.254(15) . ?
O9 H9A 0.85(2) . ?
O9 H9B 0.75(2) . ?
C1 P1 1.861(12) 6_557 ?
C1 C2 1.396(17) . ?
C1 C6 1.406(16) . ?
C2 H2A 0.9300 . ?
C2 C3 1.354(16) . ?
C3 C4 1.388(16) . ?
C3 C7 1.513(17) . ?
C4 H4A 0.9300 . ?
C4 C5 1.387(17) . ?
C5 C6 1.379(16) . ?
C6 H6A 0.9300 . ?
C7 Cd1 2.706(12) 3_646 ?

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 O3 85.67(14) 1_655 5_667 ?
O2 Cd1 O3 85.67(14) 1_655 2_664 ?
O2 Cd1 O7 174.3(3) 1_655 3_656 ?
O2 Cd1 O8 119.1(3) 1_655 3_656 ?
O2 Cd1 C7 146.7(3) 1_655 3_656 ?
O3 Cd1 O3 170.6(3) 5_667 2_664 ?
O3 Cd1 O7 94.13(14) 5_667 3_656 ?
O3 Cd1 O7 94.13(14) 2_664 3_656 ?
O3 Cd1 O8 90.48(13) 2_664 3_656 ?
O3 Cd1 O8 90.48(13) 5_667 3_656 ?
O3 Cd1 C7 92.60(13) 2_664 3_656 ?
O3 Cd1 C7 92.60(13) 5_667 3_656 ?
O6 Cd1 O2 99.8(3) . 1_655 ?
O6 Cd1 O3 92.57(14) . 2_664 ?
O6 Cd1 O3 92.57(14) . 5_667 ?
O6 Cd1 O7 85.9(3) . 3_656 ?
O6 Cd1 O8 141.1(3) . 3_656 ?
O6 Cd1 C7 113.5(4) . 3_656 ?
O7 Cd1 C7 27.7(3) 3_656 3_656 ?
O8 Cd1 O7 55.2(3) 3_656 3_656 ?
O8 Cd1 C7 27.6(3) 3_656 3_656 ?
P2 Cd2 H9B 115(2) . . ?
O1 Cd2 P2 92.1(3) . . ?
O1 Cd2 P2 92.1(3) 6_557 . ?
O1 Cd2 O1 45.9(7) 6_557 . ?
O1 Cd2 O3 80.5(4) . . ?
O1 Cd2 O3 104.1(4) . 6_557 ?
O1 Cd2 O3 104.1(4) 6_557 . ?
O1 Cd2 O3 80.5(4) 6_557 6_557 ?
O1 Cd2 O9 115.8(4) . 6_557 ?
O1 Cd2 O9 156.8(4) 6_557 6_557 ?
O1 Cd2 O9 156.8(4) . . ?
O1 Cd2 O9 115.8(4) 6_557 . ?
O1 Cd2 H9B 138.1(8) . . ?
O1 Cd2 H9B 99.2(13) 6_557 . ?
O3 Cd2 P2 31.55(14) . . ?
O3 Cd2 P2 31.55(14) 6_557 . ?
O3 Cd2 O3 63.1(3) . 6_557 ?
O3 Cd2 H9B 138.4(14) . . ?
O3 Cd2 H9B 88(2) 6_557 . ?
O4 Cd2 P2 127.1(5) 2_665 . ?
O4 Cd2 P2 127.1(5) 5_666 . ?
O4 Cd2 O3 149.5(5) 5_666 . ?
O4 Cd2 O3 100.1(5) 5_666 6_557 ?
O4 Cd2 O3 149.5(5) 2_665 6_557 ?
O4 Cd2 O3 100.1(5) 2_665 . ?
O4 Cd2 O4 82.1(9) 2_665 5_666 ?
O4 Cd2 O9 126.7(5) 2_665 . ?
O4 Cd2 O9 126.7(5) 5_666 6_557 ?
O4 Cd2 O9 77.4(5) 2_665 6_557 ?
O4 Cd2 O9 77.4(5) 5_666 . ?
O4 Cd2 H9B 58.8(8) 5_666 . ?
O4 Cd2 H9B 118(2) 2_665 . ?
O9 Cd2 P2 104.1(2) . . ?
O9 Cd2 P2 104.1(2) 6_557 . ?
O9 Cd2 O3 121.7(3) . . ?
O9 Cd2 O3 82.9(2) . 6_557 ?
O9 Cd2 O3 82.9(2) 6_557 . ?
O9 Cd2 O3 121.7(3) 6_557 6_557 ?
O9 Cd2 O9 76.8(5) 6_557 . ?
O9 Cd2 H9B 89.2(18) 6_557 . ?
O9 Cd2 H9B 18.6(6) . . ?
P1 P1 O4 172.2(7) 6_557 . ?
P1 P1 O5 67.7(2) 6_557 . ?
P1 P1 O6 65.9(2) 6_557 . ?
P1 P1 C1 70.9(2) 6_557 . ?
O4 P1 O5 105.4(8) . . ?
O4 P1 O6 115.3(8) . . ?
O4 P1 C1 115.0(7) . . ?
O5 P1 C1 101.7(5) . . ?
O6 P1 O5 112.5(5) . . ?
O6 P1 C1 106.2(5) . . ?
O2 P2 Cd2 131.8(3) . . ?
O2 P2 O3 113.0(3) . . ?
O2 P2 O3 113.0(3) . 6_557 ?
O2 P2 C5 107.5(5) . . ?
O3 P2 Cd2 53.0(2) . . ?
O3 P2 Cd2 53.0(2) 6_557 . ?
O3 P2 O3 106.1(4) 6_557 . ?
O3 P2 C5 108.6(3) . . ?
O3 P2 C5 108.6(3) 6_557 . ?
C5 P2 Cd2 120.7(4) . . ?
Cd2 O1 H1A 51.0 . . ?
Cd2 O1 H1B 94(10) . . ?
O1 O1 Cd2 67.1(3) 6_557 . ?
O1 O1 H1A 109.5 6_557 . ?
O1 O1 H1B 99(10) 6_557 . ?
H1A O1 H1B 113.3 . . ?
P2 O2 Cd1 118.4(4) . 1_455 ?
Cd1 O3 Cd2 121.1(2) 5_667 . ?
P2 O3 Cd1 142.9(3) . 5_667 ?
P2 O3 Cd2 95.4(3) . . ?
Cd2 O4 H4B 93.3 5_666 . ?
P1 O4 Cd2 134.5(10) . 5_666 ?
P1 O4 H4B 109.5 . . ?
P1 O5 P1 44.6(4) . 6_557 ?
P1 O6 Cd1 140.2(5) . . ?
P1 O6 Cd1 140.2(5) 6_557 . ?
P1 O6 P1 48.2(5) 6_557 . ?
C7 O7 Cd1 91.3(7) . 3_646 ?
C7 O8 Cd1 92.7(7) . 3_646 ?
Cd2 O9 H9A 91(10) . . ?
Cd2 O9 H9B 77(8) . . ?
H9A O9 H9B 87(2) . . ?
P1 C1 P1 38.1(4) 6_557 . ?
C2 C1 P1 118.7(8) . . ?
C2 C1 P1 118.7(8) . 6_557 ?
C2 C1 C6 117.6(11) . . ?
C6 C1 P1 119.9(9) . . ?
C6 C1 P1 119.9(9) . 6_557 ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(11) . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 C7 118.4(11) . . ?
C4 C3 C7 121.7(11) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 P2 123.4(9) . . ?
C6 C5 P2 116.1(10) . . ?
C6 C5 C4 120.5(11) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 C1 120.2(11) . . ?
C5 C6 H6A 119.9 . . ?
O7 C7 Cd1 61.0(6) . 3_646 ?
O7 C7 C3 119.6(10) . . ?
O8 C7 Cd1 59.7(6) . 3_646 ?
O8 C7 O7 120.8(11) . . ?
O8 C7 C3 119.6(10) . . ?
C3 C7 Cd1 179.3(8) . 3_646 ?

_olex2_submission_special_instructions 'No special instructions were received'
