# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2371988'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University, School of Physics and Physical Engineering
China
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C24H40Cu4I6N8O12P6
_chemical_formula_moiety         '0.5(Cu8 I12), 4(C6 H10 N2), 6(O2 P)'
_chemical_formula_sum            'C24 H40 Cu4 I6 N8 O12 P6'
_chemical_formula_weight         1834.02
_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'
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'
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'

_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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.9260(10)
_cell_length_b                   13.9954(10)
_cell_length_c                   13.2077(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2574.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8668
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.6331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2604
_reflns_number_total             3337
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00044(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.157
_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)+(0.0525P)²+31.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Others
 Fixed Sof: Cu06(0.5) Cu(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00I), C00H(H00H), C00I(H00J)
3.b Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C), N00A(H00D,H00E,H00G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I I 0.52050(6) 0.23361(6) 0.500000 0.0358(2) Uani 1 2 d S T P . .
I02 I 0.73305(6) -0.02028(6) 0.500000 0.0366(2) Uani 1 2 d S T P . .
I03 I 0.500000 0.000000 0.28163(7) 0.0370(2) Uani 1 2 d S T P . .
Cu06 Cu 0.4270(2) 0.0892(2) 0.4350(3) 0.0796(11) Uani 0.5 1 d . . P . .
Cu Cu 0.5906(2) 0.0758(2) 0.4319(3) 0.0772(11) Uani 0.5 1 d . . P . .
N009 N 1.0274(5) 0.2481(5) 0.2157(5) 0.0305(14) Uani 1 1 d . . . . .
H00A H 1.076972 0.282292 0.237792 0.037 Uiso 1 1 calc R U . . .
H00B H 1.032330 0.188429 0.238485 0.037 Uiso 1 1 calc R U . . .
H00C H 0.972956 0.273830 0.238191 0.037 Uiso 1 1 calc R U . . .
N00A N 0.7525(5) 0.4723(5) 0.2159(5) 0.0333(15) Uani 1 1 d . . . . .
H00D H 0.778396 0.526392 0.238442 0.040 Uiso 1 1 calc R U . . .
H00E H 0.786607 0.422868 0.238377 0.040 Uiso 1 1 calc R U . . .
H00G H 0.692401 0.467554 0.238172 0.040 Uiso 1 1 calc R U . . .
C00D C 1.0270(5) 0.2475(6) 0.1039(6) 0.0270(15) Uani 1 1 d . . . . .
C00E C 0.7528(6) 0.4724(6) 0.1037(6) 0.0293(16) Uani 1 1 d . . . . .
C00F C 1.0089(12) 0.1654(8) 0.0525(8) 0.077(5) Uani 1 1 d . . . . .
H00F H 0.996515 0.109159 0.087766 0.092 Uiso 1 1 calc R U . . .
C00G C 0.7266(11) 0.5516(8) 0.0537(8) 0.067(4) Uani 1 1 d . . . . .
H00I H 0.708629 0.606144 0.089103 0.080 Uiso 1 1 calc R U . . .
C00H C 1.0455(11) 0.3290(7) 0.0528(8) 0.070(4) Uani 1 1 d . . . . .
H00H H 1.058169 0.385187 0.088011 0.084 Uiso 1 1 calc R U . . .
C00I C 0.7763(11) 0.3919(9) 0.0528(8) 0.079(5) Uani 1 1 d . . . . .
H00J H 0.792389 0.336717 0.088066 0.095 Uiso 1 1 calc R U . . .
P P 0.77285(18) 0.22601(18) 0.3181(2) 0.0431(6) Uani 1 1 d . . . . .
O2 O 0.8388(5) 0.2898(5) 0.2647(6) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.7057(5) 0.1643(5) 0.2650(6) 0.0564(19) Uani 1 1 d . . . . .
P1 P 1.000000 0.000000 0.3304(3) 0.0388(7) Uani 1 2 d S T P . .
O1 O 1.0666(4) 0.0620(4) 0.2707(5) 0.0398(14) 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
I Cu06 2.553(3) . ?
I Cu06 2.553(3) 6_556 ?
I Cu 2.576(3) . ?
I Cu 2.576(3) 6_556 ?
I02 Cu06 2.575(3) 5_656 ?
I02 Cu06 2.575(3) 2_655 ?
I02 Cu 2.560(3) 6_556 ?
I02 Cu 2.560(3) . ?
I03 Cu06 2.588(3) 2_655 ?
I03 Cu06 2.588(3) . ?
I03 Cu 2.580(3) 2_655 ?
I03 Cu 2.580(3) . ?
Cu06 Cu06 1.716(8) 6_556 ?
Cu06 Cu 2.323(5) 2_655 ?
Cu06 Cu 2.913(6) 5_656 ?
Cu06 Cu 2.287(5) . ?
Cu06 Cu 2.884(6) 6_556 ?
Cu Cu 1.800(8) 6_556 ?
N009 H00A 0.8900 . ?
N009 H00B 0.8900 . ?
N009 H00C 0.8900 . ?
N009 C00D 1.476(10) . ?
N00A H00D 0.8900 . ?
N00A H00E 0.8900 . ?
N00A H00G 0.8900 . ?
N00A C00E 1.481(10) . ?
C00D C00F 1.358(13) . ?
C00D C00H 1.351(12) . ?
C00E C00G 1.341(13) . ?
C00E C00I 1.352(13) . ?
C00F C00F 1.39(2) 6 ?
C00F H00F 0.9300 . ?
C00G C00G 1.42(2) 6 ?
C00G H00I 0.9300 . ?
C00H C00H 1.39(2) 6 ?
C00H H00H 0.9300 . ?
C00I C00I 1.39(2) 6 ?
C00I H00J 0.9300 . ?
P O2 1.462(8) . ?
P O3 1.453(8) . ?
P1 O1 1.495(6) . ?
P1 O1 1.495(6) 2_755 ?

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
Cu06 I Cu06 39.28(18) . 6_556 ?
Cu06 I Cu 68.43(14) 6_556 . ?
Cu06 I Cu 68.43(14) . 6_556 ?
Cu06 I Cu 52.95(11) . . ?
Cu06 I Cu 52.95(11) 6_556 6_556 ?
Cu I Cu 40.88(17) . 6_556 ?
Cu06 I02 Cu06 38.92(18) 2_655 5_656 ?
Cu I02 Cu06 69.11(14) . 5_656 ?
Cu I02 Cu06 53.79(11) . 2_655 ?
Cu I02 Cu06 53.79(11) 6_556 5_656 ?
Cu I02 Cu06 69.11(14) 6_556 2_655 ?
Cu I02 Cu 41.15(18) 6_556 . ?
Cu06 I03 Cu06 77.0(2) . 2_655 ?
Cu I03 Cu06 52.53(11) 2_655 2_655 ?
Cu I03 Cu06 53.43(11) 2_655 . ?
Cu I03 Cu06 52.53(11) . . ?
Cu I03 Cu06 53.43(11) . 2_655 ?
Cu I03 Cu 79.4(2) 2_655 . ?
I Cu06 I02 128.76(13) . 5_656 ?
I Cu06 I03 116.39(11) . . ?
I Cu06 Cu 117.89(16) . 5_656 ?
I Cu06 Cu 56.17(10) . 6_556 ?
I02 Cu06 I03 114.84(11) 5_656 . ?
I02 Cu06 Cu 55.20(10) 5_656 5_656 ?
I02 Cu06 Cu 117.15(16) 5_656 6_556 ?
I03 Cu06 Cu 97.06(13) . 5_656 ?
I03 Cu06 Cu 97.78(13) . 6_556 ?
Cu06 Cu06 I 70.36(9) 6_556 . ?
Cu06 Cu06 I02 70.54(9) 6_556 5_656 ?
Cu06 Cu06 I03 141.52(10) 6_556 . ?
Cu06 Cu06 Cu 91.05(15) 6_556 . ?
Cu06 Cu06 Cu 91.03(14) 6_556 2_655 ?
Cu06 Cu06 Cu 52.88(9) 6_556 5_656 ?
Cu06 Cu06 Cu 52.45(9) 6_556 6_556 ?
Cu Cu06 I 147.9(2) 2_655 . ?
Cu Cu06 I 64.05(11) . . ?
Cu Cu06 I02 62.77(11) 2_655 5_656 ?
Cu Cu06 I02 146.9(2) . 5_656 ?
Cu Cu06 I03 63.10(11) 2_655 . ?
Cu Cu06 I03 63.55(12) . . ?
Cu Cu06 Cu 38.60(17) . 6_556 ?
Cu Cu06 Cu 69.33(16) 6_556 5_656 ?
Cu Cu06 Cu 91.33(19) . 2_655 ?
Cu Cu06 Cu 91.7(2) . 5_656 ?
Cu Cu06 Cu 38.15(17) 2_655 5_656 ?
Cu Cu06 Cu 91.7(2) 2_655 6_556 ?
I Cu I03 115.84(11) . . ?
I Cu Cu06 115.91(16) . 5_656 ?
I Cu Cu06 55.40(10) . 6_556 ?
I02 Cu I 128.40(13) . . ?
I02 Cu I03 115.66(11) . . ?
I02 Cu Cu06 55.69(10) . 5_656 ?
I02 Cu Cu06 115.60(16) . 6_556 ?
I03 Cu Cu06 95.56(13) . 5_656 ?
I03 Cu Cu06 96.26(13) . 6_556 ?
Cu06 Cu I 62.99(11) . . ?
Cu06 Cu I 143.7(2) 2_655 . ?
Cu06 Cu I02 63.44(11) 2_655 . ?
Cu06 Cu I02 144.0(2) . . ?
Cu06 Cu I03 63.47(12) 2_655 . ?
Cu06 Cu I03 63.92(12) . . ?
Cu06 Cu Cu06 88.63(19) . 2_655 ?
Cu06 Cu Cu06 67.50(15) 6_556 5_656 ?
Cu06 Cu Cu06 88.3(2) 2_655 6_556 ?
Cu06 Cu Cu06 36.51(17) . 6_556 ?
Cu06 Cu Cu06 36.09(17) 2_655 5_656 ?
Cu06 Cu Cu06 88.3(2) . 5_656 ?
Cu Cu I 69.56(9) 6_556 . ?
Cu Cu I02 69.42(9) 6_556 . ?
Cu Cu I03 140.27(10) 6_556 . ?
Cu Cu Cu06 52.88(9) 6_556 5_656 ?
Cu Cu Cu06 52.45(9) 6_556 6_556 ?
Cu Cu Cu06 88.95(15) 6_556 . ?
Cu Cu Cu06 88.97(14) 6_556 2_655 ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00D N009 H00A 109.5 . . ?
C00D N009 H00B 109.5 . . ?
C00D N009 H00C 109.5 . . ?
H00D N00A H00E 109.5 . . ?
H00D N00A H00G 109.5 . . ?
H00E N00A H00G 109.5 . . ?
C00E N00A H00D 109.5 . . ?
C00E N00A H00E 109.5 . . ?
C00E N00A H00G 109.5 . . ?
C00F C00D N009 120.3(8) . . ?
C00H C00D N009 119.6(8) . . ?
C00H C00D C00F 120.0(8) . . ?
C00G C00E N00A 119.5(8) . . ?
C00G C00E C00I 120.6(8) . . ?
C00I C00E N00A 119.9(8) . . ?
C00D C00F C00F 120.0(5) . 6 ?
C00D C00F H00F 120.0 . . ?
C00F C00F H00F 120.0 6 . ?
C00E C00G C00G 119.5(6) . 6 ?
C00E C00G H00I 120.2 . . ?
C00G C00G H00I 120.2 6 . ?
C00D C00H C00H 120.0(5) . 6 ?
C00D C00H H00H 120.0 . . ?
C00H C00H H00H 120.0 6 . ?
C00E C00I C00I 119.9(6) . 6 ?
C00E C00I H00J 120.1 . . ?
C00I C00I H00J 120.1 6 . ?
O3 P O2 122.2(5) . . ?
O1 P1 O1 116.3(6) 2_755 . ?

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
N009 C00D C00F C00F -179.9(5) . . . 6 ?
N009 C00D C00H C00H 179.9(5) . . . 6 ?
N00A C00E C00G C00G -179.8(5) . . . 6 ?
N00A C00E C00I C00I 179.8(5) . . . 6 ?
C00F C00D C00H C00H 0.3(14) . . . 6 ?
C00G C00E C00I C00I 2.0(14) . . . 6 ?
C00H C00D C00F C00F -0.3(14) . . . 6 ?
C00I C00E C00G C00G -2.0(14) . . . 6 ?

_olex2_submission_special_instructions 'No special instructions were received'
