# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_wy
_database_code_depnum_ccdc_archive 'CCDC 2324458'
loop_
_audit_author_name
_audit_author_address
'Yue Wu'
;liaocheng University
China
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Cu2 I2 N O0 P2'
_chemical_formula_weight         828.30

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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   14.021(3)
_cell_length_b                   12.077(2)
_cell_length_c                   17.349(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.63(3)
_cell_angle_gamma                90.00
_cell_volume                     2814.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      5.530
_cell_measurement_theta_max      54.386

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3309
_exptl_absorpt_correction_T_max  0.5787
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16957
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.72
_reflns_number_total             7038
_reflns_number_gt                4495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+5.5920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7038
_refine_ls_number_parameters     325
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.22897(3) 0.61462(4) 0.13921(3) 0.03606(13) Uani 1 1 d U . .
I2 I 0.39096(3) 0.41076(4) 0.30567(3) 0.03613(13) Uani 1 1 d U . .
Cu1 Cu 0.21241(6) 0.51101(7) 0.27201(4) 0.03021(19) Uani 1 1 d U . .
Cu2 Cu 0.24333(6) 0.76615(8) 0.24407(5) 0.0423(2) Uani 1 1 d U . .
P1 P 0.22890(12) 0.61201(13) 0.38507(9) 0.0260(3) Uani 1 1 d U . .
P2 P 0.07116(11) 0.41333(13) 0.22276(9) 0.0252(3) Uani 1 1 d U . .
N1 N 0.3483(4) 0.7632(4) 0.3496(3) 0.0248(10) Uani 1 1 d U . .
C1 C 0.3437(4) 0.6921(5) 0.4093(3) 0.0264(12) Uani 1 1 d U . .
C5 C 0.4280(4) 0.8304(5) 0.3648(3) 0.0265(13) Uani 1 1 d U . .
C3 C 0.4970(5) 0.7549(6) 0.4944(4) 0.0419(17) Uani 1 1 d U . .
H3A H 0.5471 0.7519 0.5429 0.050 Uiso 1 1 calc R . .
C4 C 0.5019(5) 0.8290(6) 0.4364(4) 0.0341(15) Uani 1 1 d U . .
H4A H 0.5549 0.8783 0.4454 0.041 Uiso 1 1 calc R . .
C2 C 0.4173(5) 0.6849(6) 0.4799(4) 0.0367(15) Uani 1 1 d U . .
H2A H 0.4134 0.6326 0.5182 0.044 Uiso 1 1 calc R . .
C6 C 0.1383(5) 0.7166(5) 0.3893(4) 0.0321(13) Uani 1 1 d U . .
C12 C 0.2399(5) 0.5362(5) 0.4774(4) 0.0316(13) Uani 1 1 d U . .
C7 C 0.0393(5) 0.6867(6) 0.3630(4) 0.0444(17) Uani 1 1 d U . .
H7A H 0.0212 0.6164 0.3420 0.053 Uiso 1 1 calc R . .
C8 C -0.0317(6) 0.7606(7) 0.3678(5) 0.057(2) Uani 1 1 d U . .
H8A H -0.0983 0.7399 0.3504 0.068 Uiso 1 1 calc R . .
C10 C 0.0896(6) 0.8955(6) 0.4224(5) 0.0475(18) Uani 1 1 d U . .
H10A H 0.1067 0.9669 0.4415 0.057 Uiso 1 1 calc R . .
C11 C 0.1628(5) 0.8214(6) 0.4192(4) 0.0397(16) Uani 1 1 d U . .
H11A H 0.2293 0.8423 0.4374 0.048 Uiso 1 1 calc R . .
C13 C 0.2147(7) 0.5807(7) 0.5412(4) 0.058(2) Uani 1 1 d U . .
H13A H 0.1903 0.6527 0.5378 0.070 Uiso 1 1 calc R . .
C9 C -0.0077(6) 0.8649(7) 0.3977(5) 0.055(2) Uani 1 1 d U . .
H9A H -0.0572 0.9142 0.4011 0.067 Uiso 1 1 calc R . .
C17 C 0.2730(7) 0.4278(7) 0.4839(5) 0.058(2) Uani 1 1 d U . .
H17A H 0.2886 0.3942 0.4408 0.070 Uiso 1 1 calc R . .
C15 C 0.2593(7) 0.4167(8) 0.6165(5) 0.064(2) Uani 1 1 d U . .
H15A H 0.2668 0.3769 0.6638 0.077 Uiso 1 1 calc R . .
C16 C 0.2831(7) 0.3695(7) 0.5537(5) 0.068(3) Uani 1 1 d U . .
H16A H 0.3064 0.2971 0.5579 0.082 Uiso 1 1 calc R . .
C14 C 0.2252(8) 0.5202(8) 0.6108(5) 0.069(3) Uani 1 1 d U . .
H14A H 0.2083 0.5521 0.6539 0.083 Uiso 1 1 calc R . .
C18 C -0.0417(4) 0.4956(5) 0.1888(4) 0.0307(13) Uani 1 1 d U . .
C25 C 0.0011(5) 0.2074(6) 0.2611(4) 0.0382(15) Uani 1 1 d U . .
H25A H -0.0032 0.1847 0.2089 0.046 Uiso 1 1 calc R . .
C24 C 0.0356(4) 0.3122(5) 0.2857(4) 0.0299(13) Uani 1 1 d U . .
C19 C -0.0357(5) 0.6057(6) 0.1722(5) 0.0477(19) Uani 1 1 d U . .
H19A H 0.0259 0.6371 0.1755 0.057 Uiso 1 1 calc R . .
C29 C 0.0401(6) 0.3428(6) 0.3631(4) 0.0473(18) Uani 1 1 d U . .
H29A H 0.0633 0.4129 0.3814 0.057 Uiso 1 1 calc R . .
C23 C -0.1346(5) 0.4532(7) 0.1845(5) 0.054(2) Uani 1 1 d U . .
H23A H -0.1408 0.3788 0.1960 0.065 Uiso 1 1 calc R . .
C20 C -0.1191(6) 0.6697(7) 0.1510(5) 0.063(2) Uani 1 1 d U . .
H20A H -0.1134 0.7441 0.1394 0.075 Uiso 1 1 calc R . .
C21 C -0.2091(6) 0.6285(8) 0.1464(5) 0.065(2) Uani 1 1 d U . .
H21A H -0.2653 0.6734 0.1318 0.079 Uiso 1 1 calc R . .
C22 C -0.2168(6) 0.5182(8) 0.1639(6) 0.073(3) Uani 1 1 d U . .
H22A H -0.2786 0.4882 0.1615 0.088 Uiso 1 1 calc R . .
C26 C -0.0270(6) 0.1362(6) 0.3119(5) 0.0466(18) Uani 1 1 d U . .
H26A H -0.0487 0.0652 0.2947 0.056 Uiso 1 1 calc R . .
C27 C -0.0233(6) 0.1690(7) 0.3874(5) 0.0496(19) Uani 1 1 d U . .
H27A H -0.0442 0.1211 0.4213 0.059 Uiso 1 1 calc R . .
C28 C 0.0108(6) 0.2713(7) 0.4137(5) 0.054(2) Uani 1 1 d U . .
H28A H 0.0143 0.2931 0.4658 0.065 Uiso 1 1 calc R . .


_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
I1 Cu2 2.5475(11) . ?
I1 Cu1 2.6897(10) . ?
I2 Cu2 2.5318(11) 2_545 ?
I2 Cu1 2.6902(10) . ?
Cu1 P2 2.2528(18) . ?
Cu1 P1 2.2648(17) . ?
Cu1 Cu2 3.0508(14) 2_545 ?
Cu2 N1 1.994(5) . ?
Cu2 I2 2.5318(11) 2 ?
Cu2 Cu1 3.0508(14) 2 ?
P1 C6 1.808(7) . ?
P1 C12 1.813(6) . ?
P1 C1 1.821(6) . ?
P2 C24 1.802(6) . ?
P2 C18 1.818(6) . ?
P2 C5 1.822(6) 2_545 ?
N1 C5 1.346(7) . ?
N1 C1 1.360(7) . ?
C1 C2 1.360(8) . ?
C5 C4 1.372(8) . ?
C5 P2 1.822(6) 2 ?
C3 C4 1.362(9) . ?
C3 C2 1.365(9) . ?
C6 C11 1.373(9) . ?
C6 C7 1.380(9) . ?
C12 C13 1.365(9) . ?
C12 C17 1.383(10) . ?
C7 C8 1.357(10) . ?
C8 C9 1.367(11) . ?
C10 C9 1.358(11) . ?
C10 C11 1.374(9) . ?
C13 C14 1.383(10) . ?
C17 C16 1.373(10) . ?
C15 C14 1.332(12) . ?
C15 C16 1.353(11) . ?
C18 C19 1.368(9) . ?
C18 C23 1.382(9) . ?
C25 C26 1.368(9) . ?
C25 C24 1.379(9) . ?
C24 C29 1.376(8) . ?
C19 C20 1.362(10) . ?
C29 C28 1.376(10) . ?
C23 C22 1.356(11) . ?
C20 C21 1.337(11) . ?
C21 C22 1.377(12) . ?
C26 C27 1.354(10) . ?
C27 C28 1.356(11) . ?

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
Cu2 I1 Cu1 74.40(3) . . ?
Cu2 I2 Cu1 71.42(3) 2_545 . ?
P2 Cu1 P1 118.12(7) . . ?
P2 Cu1 I1 101.58(5) . . ?
P1 Cu1 I1 118.61(5) . . ?
P2 Cu1 I2 120.60(5) . . ?
P1 Cu1 I2 101.33(6) . . ?
I1 Cu1 I2 95.29(3) . . ?
P2 Cu1 Cu2 68.74(5) . 2_545 ?
P1 Cu1 Cu2 128.93(5) . 2_545 ?
I1 Cu1 Cu2 107.63(3) . 2_545 ?
I2 Cu1 Cu2 51.87(2) . 2_545 ?
N1 Cu2 I2 127.34(14) . 2 ?
N1 Cu2 I1 121.98(14) . . ?
I2 Cu2 I1 110.68(4) 2 . ?
N1 Cu2 Cu1 89.17(14) . 2 ?
I2 Cu2 Cu1 56.70(3) 2 2 ?
I1 Cu2 Cu1 127.42(4) . 2 ?
C6 P1 C12 101.5(3) . . ?
C6 P1 C1 101.8(3) . . ?
C12 P1 C1 102.6(3) . . ?
C6 P1 Cu1 120.9(2) . . ?
C12 P1 Cu1 117.0(2) . . ?
C1 P1 Cu1 110.53(19) . . ?
C24 P2 C18 101.6(3) . . ?
C24 P2 C5 101.6(3) . 2_545 ?
C18 P2 C5 104.0(3) . 2_545 ?
C24 P2 Cu1 119.4(2) . . ?
C18 P2 Cu1 115.2(2) . . ?
C5 P2 Cu1 112.92(19) 2_545 . ?
C5 N1 C1 116.7(5) . . ?
C5 N1 Cu2 121.5(4) . . ?
C1 N1 Cu2 121.8(4) . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 P1 113.0(4) . . ?
C2 C1 P1 124.5(5) . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 P2 111.8(4) . 2 ?
C4 C5 P2 125.4(5) . 2 ?
C4 C3 C2 118.9(6) . . ?
C3 C4 C5 119.5(6) . . ?
C1 C2 C3 119.7(6) . . ?
C11 C6 C7 119.0(6) . . ?
C11 C6 P1 123.9(5) . . ?
C7 C6 P1 117.1(5) . . ?
C13 C12 C17 117.7(6) . . ?
C13 C12 P1 122.7(5) . . ?
C17 C12 P1 119.5(5) . . ?
C8 C7 C6 119.5(7) . . ?
C7 C8 C9 121.6(8) . . ?
C9 C10 C11 120.2(7) . . ?
C6 C11 C10 120.5(7) . . ?
C12 C13 C14 120.8(8) . . ?
C10 C9 C8 119.1(7) . . ?
C16 C17 C12 120.3(7) . . ?
C14 C15 C16 120.1(7) . . ?
C15 C16 C17 120.5(8) . . ?
C15 C14 C13 120.5(8) . . ?
C19 C18 C23 117.6(6) . . ?
C19 C18 P2 120.0(5) . . ?
C23 C18 P2 122.3(5) . . ?
C26 C25 C24 121.1(6) . . ?
C29 C24 C25 117.7(6) . . ?
C29 C24 P2 117.7(5) . . ?
C25 C24 P2 124.6(5) . . ?
C20 C19 C18 120.5(7) . . ?
C24 C29 C28 121.0(7) . . ?
C22 C23 C18 121.1(8) . . ?
C21 C20 C19 121.9(8) . . ?
C20 C21 C22 118.6(8) . . ?
C23 C22 C21 120.3(8) . . ?
C27 C26 C25 120.1(7) . . ?
C26 C27 C28 120.3(7) . . ?
C27 C28 C29 119.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.161
