# Electronic Supplementary Material (ESI) 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_exp_4361_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2k15ph
_database_code_depnum_ccdc_archive 'CCDC 2354626'
loop_
_audit_author_name
_audit_author_address
'XY W'
;Wuyi University
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.333(C36 H30 Cu2 I3 P2), 0.333(C12 H24 Cu N4), 0.333(C6 H12 N2)'
_chemical_formula_sum            'C18 H22 Cu I N2 P0.67'
_chemical_formula_weight         477.46
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   10.7977(2)
_cell_length_b                   10.7977(2)
_cell_length_c                   26.3492(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2660.48(11)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.9350
_cell_measurement_theta_min      4.7210
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    15.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.592
_diffrn_reflns_theta_min         4.729
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  25.00   0.50    3.56    --  -48.45   7.00-142.00  102
  2  ω   -119.00 -27.00   0.50    3.56    --  -48.45  -7.00  41.00  184
  3  ω     30.00 100.00   0.50    3.56    --   48.45   7.00-142.00  140
  4  ω   -165.00 -71.00   0.50   14.25    --  -91.75  -7.00  41.00  188
  5  ω    118.00 144.00   0.50   14.25    --  108.86   7.00-142.00   52
  6  ω    -61.00  19.00   0.50    3.56    --  -48.45  57.00-120.00  160
  7  ω     69.00  94.00   0.50    3.56    --   48.45-125.00-120.00   50
  8  ω    -61.00 -31.00   0.50   14.25    --  -91.75  57.00  90.00   60
  9  ω    -61.00 -20.00   0.50   14.25    --  -91.75 125.00 -90.00   82
 10  ω   -141.00 -86.00   0.50   14.25    --  -91.75 -99.00-150.00  110
 11  ω    -54.00 -23.00   0.50   14.25    --  -91.75  77.00 -90.00   62
 12  ω     82.00 110.00   0.50   14.25    --  108.86-125.00-120.00   56
 13  ω     37.00  65.00   0.50   14.25    --  108.86 -77.00 -30.00   56
 14  ω     38.00  63.00   0.50   14.25    --  108.86-125.00-120.00   50
 15  ω     79.00 112.00   0.50   14.25    --  108.86-125.00 -90.00   66
 16  ω     38.00  63.00   0.50   14.25    --  108.86-125.00 -90.00   50
 17  ω     36.00  63.00   0.50   14.25    --  108.86 -99.00 -60.00   54
 18  ω     80.00 105.00   0.50   14.25    --  108.86 -77.00 -30.00   50
 19  ω    100.00 176.00   0.50   14.25    --  108.86 125.00 -90.00  152
 20  ω     37.00  62.00   0.50   14.25    --  108.86 -57.00  60.00   50
 21  ω     36.00 112.00   0.50   14.25    --  108.86-125.00   0.00  152
 22  ω     37.00  62.00   0.50   14.25    --  108.86 -57.00 -90.00   50
 23  ω     87.00 112.00   0.50   14.25    --  108.86-125.00  30.00   50
 24  ω     39.00 105.00   0.50   14.25    --  108.86 -77.00-150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344654000
_diffrn_orient_matrix_UB_12      0.1564042000
_diffrn_orient_matrix_UB_13      -0.0036375000
_diffrn_orient_matrix_UB_21      0.1607796000
_diffrn_orient_matrix_UB_22      0.0512647000
_diffrn_orient_matrix_UB_23      0.0043243000
_diffrn_orient_matrix_UB_31      0.0098318000
_diffrn_orient_matrix_UB_32      -0.0059532000
_diffrn_orient_matrix_UB_33      -0.0582310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1793
_reflns_number_total             1901
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.065
_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)+(0.0399P)²+9.0198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C2(H2), C5(H5)
;
_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
I1 I 0.48211(4) 0.92363(4) 0.750000 0.03305(14) Uani 1 2 d S T P . .
Cu1 Cu 0.333333 0.666667 0.70258(3) 0.0253(2) Uani 1 3 d S T P . .
Cu2 Cu 0.666667 0.333333 0.750000 0.0681(7) Uani 1 6 d S T P . .
P1 P 0.333333 0.666667 0.61861(5) 0.0152(3) Uani 1 3 d S T P . .
N1 N 0.000000 0.000000 0.7008(2) 0.0239(11) Uani 1 3 d S T P . .
N2 N 0.666667 0.333333 0.6769(2) 0.0390(15) Uani 1 3 d S T P . .
C1 C 0.2835(4) 0.4938(4) 0.59014(13) 0.0162(6) Uani 1 1 d . . . . .
C6 C 0.1914(4) 0.3729(4) 0.61854(14) 0.0221(7) Uani 1 1 d . . . . .
H6 H 0.157728 0.383939 0.650591 0.026 Uiso 1 1 calc R U . . .
N3 N 0.666667 0.333333 0.5789(2) 0.0409(16) Uani 1 3 d S T P . .
C4 C 0.1988(4) 0.2209(4) 0.55353(15) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.170283 0.127974 0.540984 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2903(4) 0.3404(4) 0.52522(13) 0.0208(7) Uani 1 1 d . . . . .
H3 H 0.324553 0.329084 0.493357 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1472(4) 0.0654(5) 0.72089(15) 0.0308(9) Uani 1 1 d . . . . .
H7A H 0.203769 0.164943 0.708379 0.037 Uiso 1 1 calc R U . . .
H7B H 0.192832 0.011390 0.708379 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3319(4) 0.4762(4) 0.54317(13) 0.0185(7) Uani 1 1 d . . . . .
H2 H 0.393635 0.557552 0.523394 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1488(4) 0.2370(4) 0.60018(15) 0.0254(8) Uani 1 1 d . . . . .
H5 H 0.085556 0.155179 0.619492 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5201(5) 0.2387(5) 0.65618(19) 0.0408(11) Uani 1 1 d . . . . .
H8A H 0.459137 0.281375 0.662850 0.049 Uiso 1 1 calc R U . . .
H8B H 0.476101 0.144049 0.672986 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5304(5) 0.2211(6) 0.59914(19) 0.0430(11) Uani 1 1 d . . . . .
H9A H 0.520755 0.126544 0.592255 0.052 Uiso 1 1 calc R U . . .
H9B H 0.450993 0.224722 0.581763 0.052 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
I1 Cu1 2.7171(5) 10_557 ?
I1 Cu1 2.7172(5) . ?
Cu1 Cu1 2.4989(18) 10_557 ?
Cu1 P1 2.2125(17) . ?
Cu2 N2 1.925(6) . ?
Cu2 N2 1.926(6) 10_557 ?
P1 C1 1.825(3) 3_565 ?
P1 C1 1.825(4) 2_665 ?
P1 C1 1.825(3) . ?
N1 C7 1.477(5) 3 ?
N1 C7 1.477(4) 2 ?
N1 C7 1.477(4) . ?
N2 C8 1.494(5) 3_665 ?
N2 C8 1.494(5) 2_655 ?
N2 C8 1.494(5) . ?
C1 C6 1.398(5) . ?
C1 C2 1.393(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
N3 C9 1.460(6) 2_655 ?
N3 C9 1.460(6) 3_665 ?
N3 C9 1.460(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(5) . ?
C4 C5 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(5) . ?
C7 C7 1.534(8) 10_557 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
Cu1 I1 Cu1 54.75(3) 10_557 . ?
I1 Cu1 I1 100.53(2) . 3_565 ?
I1 Cu1 I1 100.53(2) 2_665 . ?
I1 Cu1 I1 100.53(2) 2_665 3_565 ?
Cu1 Cu1 I1 62.622(17) 10_557 . ?
Cu1 Cu1 I1 62.623(17) 10_557 3_565 ?
Cu1 Cu1 I1 62.622(17) 10_557 2_665 ?
P1 Cu1 I1 117.378(17) . 3_565 ?
P1 Cu1 I1 117.378(17) . . ?
P1 Cu1 I1 117.378(17) . 2_665 ?
P1 Cu1 Cu1 180.0 . 10_557 ?
N2 Cu2 N2 180.0 . 10_557 ?
C1 P1 Cu1 114.27(11) . . ?
C1 P1 Cu1 114.27(11) 3_565 . ?
C1 P1 Cu1 114.27(11) 2_665 . ?
C1 P1 C1 104.28(13) 3_565 2_665 ?
C1 P1 C1 104.28(13) 2_665 . ?
C1 P1 C1 104.28(13) 3_565 . ?
C7 N1 C7 107.9(3) 3 2 ?
C7 N1 C7 107.9(3) 3 . ?
C7 N1 C7 107.9(3) 2 . ?
C8 N2 Cu2 111.5(3) 2_655 . ?
C8 N2 Cu2 111.5(3) . . ?
C8 N2 Cu2 111.5(3) 3_665 . ?
C8 N2 C8 107.4(3) 2_655 3_665 ?
C8 N2 C8 107.4(3) 3_665 . ?
C8 N2 C8 107.4(3) 2_655 . ?
C6 C1 P1 116.3(3) . . ?
C2 C1 P1 124.5(3) . . ?
C2 C1 C6 119.2(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C9 N3 C9 107.5(3) . 3_665 ?
C9 N3 C9 107.5(3) 2_655 3_665 ?
C9 N3 C9 107.5(3) 2_655 . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
N1 C7 C7 111.0(3) . 10_557 ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C7 C7 H7A 109.4 10_557 . ?
C7 C7 H7B 109.4 10_557 . ?
H7A C7 H7B 108.0 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N2 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
N2 C8 C9 109.1(4) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N3 C9 C8 111.2(4) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?

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
Cu1 P1 C1 C6 28.6(3) . . . . ?
Cu1 P1 C1 C2 -150.8(3) . . . . ?
Cu2 N2 C8 C9 -169.7(3) . . . . ?
P1 C1 C6 C5 -179.3(3) . . . . ?
P1 C1 C2 C3 178.7(3) . . . . ?
N2 C8 C9 N3 -18.4(5) . . . . ?
C1 P1 C1 C6 154.1(3) 2_665 . . . ?
C1 P1 C1 C6 -96.8(3) 3_565 . . . ?
C1 P1 C1 C2 83.8(2) 3_565 . . . ?
C1 P1 C1 C2 -25.3(3) 2_665 . . . ?
C1 C6 C5 C4 0.5(6) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C4 C3 C2 C1 0.8(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C7 N1 C7 C7 58.2(3) 2 . . 10_557 ?
C7 N1 C7 C7 -58.2(3) 3 . . 10_557 ?
C2 C1 C6 C5 0.1(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C8 N2 C8 C9 67.9(4) 3_665 . . . ?
C8 N2 C8 C9 -47.3(5) 2_655 . . . ?
C9 N3 C9 C8 -47.1(5) 3_665 . . . ?
C9 N3 C9 C8 68.4(4) 2_655 . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.570
_oxdiff_exptl_absorpt_empirical_full_min 0.595
####################################################################### 
# 
# 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_exp_4321_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2k15qj
_database_code_depnum_ccdc_archive 'CCDC 2354627'
loop_
_audit_author_name
_audit_author_address
'XY W'
;Wuyi University
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C6 H5 Cu0.333 I0.5 P0.333, C H2 N0.333, C2 H4 Cu0.144 N0.667'
_chemical_formula_sum            'C9 H11 Cu0.48 I0.50 N P0.33'
_chemical_formula_weight         237.30
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   10.8743(2)
_cell_length_b                   10.8743(2)
_cell_length_c                   26.5205(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2715.91(11)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    298.49(10)
_cell_measurement_theta_max      75.3950
_cell_measurement_theta_min      4.6920
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    15.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       'set aside'
_exptl_crystal_recrystallization_method 'fast crystallisation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10711
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.521
_diffrn_reflns_theta_max         66.521
_diffrn_reflns_theta_min         4.696
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.49(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   5.00   0.50    0.58    --   48.55 -19.00 120.00   62
  2  ω     59.00  85.00   0.50    2.30    --  108.86 -71.00 -62.00   52
  3  ω     47.00 103.00   0.50    2.30    --  108.86 -77.00-120.00  112
  4  ω     37.00  62.00   0.50    2.30    --  108.86 -57.00-120.00   50
  5  ω    100.00 177.00   0.50    2.30    --  108.86  38.00  30.00  154
  6  ω     -4.00  27.00   0.50    0.58    --  -48.55  19.00   0.00   62
  7  ω    -89.00 -20.00   0.50    2.30    --  -91.75  71.00  68.00  138
  8  ω     -8.00  27.00   0.50    0.58    --  -48.55  19.00-120.00   70
  9  ω   -121.00 -73.00   0.50    0.58    --  -48.55-125.00 150.00   96
 10  ω   -160.00 -80.00   0.50    2.30    --  -91.75 -50.00  98.00  160
 11  ω   -143.00 -92.00   0.50    2.30    --  -91.75 -99.00 -90.00  102
 12  ω   -137.00 -84.00   0.50    2.30    --  -91.75 -93.00-121.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0679072000
_diffrn_orient_matrix_UB_12      -0.0625950000
_diffrn_orient_matrix_UB_13      0.0349988000
_diffrn_orient_matrix_UB_21      0.1444126000
_diffrn_orient_matrix_UB_22      0.1376506000
_diffrn_orient_matrix_UB_23      -0.0049495000
_diffrn_orient_matrix_UB_31      -0.0360719000
_diffrn_orient_matrix_UB_32      0.0623450000
_diffrn_orient_matrix_UB_33      0.0460967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1487
_reflns_number_total             1625
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+7.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cu1
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
3. Uiso/Uaniso restraints and constraints
Cu1: within 3.6A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
3.6A
Uanis(N00B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.001
Uanis(C00F) \\sim Ueq, Uanis(C00G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00D(H00g,H00h), C00F(H00d,H00b), C00G(H00e,H00f)
4.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00C(H00C)
;
_atom_sites_solution_hydrogens   mixed
_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
I2 I 0.92216(5) 0.47707(7) 0.750000 0.0618(2) Uani 1 2 d S T P . .
Cu2 Cu 0.666667 0.333333 0.70268(4) 0.0470(3) Uani 1 3 d S T P . .
P1 P 0.666667 0.333333 0.61917(6) 0.0269(4) Uani 1 3 d S T P . .
N005 N 0.000000 0.000000 0.7015(2) 0.0434(16) Uani 1 3 d S T P . .
C006 C 0.4951(4) 0.2829(4) 0.59094(15) 0.0284(8) Uani 1 1 d . . . . .
C007 C 0.4773(5) 0.3329(5) 0.54438(16) 0.0347(9) Uani 1 1 d . . . . .
H007 H 0.556324 0.395129 0.525525 0.042 Uiso 1 1 calc R U . . .
C008 C 0.2249(5) 0.1977(5) 0.55397(19) 0.0403(10) Uani 1 1 d . . . . .
C009 C 0.3752(5) 0.1910(5) 0.61819(17) 0.0400(10) Uani 1 1 d . . . . .
H009 H 0.385153 0.157815 0.649390 0.048 Uiso 1 1 calc R U . . .
C00A C 0.3428(5) 0.2901(5) 0.52652(18) 0.0396(10) Uani 1 1 d . . . . .
N00B N 0.333333 0.666667 0.6780(4) 0.0701(6) Uani 1 3 d S TU P . .
C00C C 0.2406(5) 0.1478(6) 0.5995(2) 0.0461(12) Uani 1 1 d . . . . .
H00C H 0.160843 0.084827 0.617888 0.055 Uiso 1 1 calc R U . . .
C00D C 0.0654(7) 0.1446(6) 0.7209(2) 0.0582(15) Uani 1 1 d . . . . .
H00G H 0.013505 0.189682 0.708639 0.070 Uiso 1 1 calc R U . . .
H00H H 0.162264 0.198830 0.708640 0.070 Uiso 1 1 calc R U . . .
N00E N 0.333333 0.666667 0.5820(3) 0.086(3) Uani 1 3 d S T P . .
C00F C 0.2428(8) 0.5220(8) 0.6573(3) 0.081(2) Uani 1 1 d . U . . .
H00D H 0.149410 0.478525 0.672689 0.097 Uiso 1 1 calc R U . . .
H00B H 0.284590 0.463504 0.664774 0.097 Uiso 1 1 calc R U . . .
C00G C 0.2297(11) 0.5317(10) 0.6009(3) 0.101(3) Uani 1 1 d . U . . .
H00E H 0.241139 0.458184 0.584570 0.121 Uiso 1 1 calc R U . . .
H00F H 0.135664 0.515264 0.592930 0.121 Uiso 1 1 calc R U . . .
H008 H 0.137(6) 0.174(5) 0.5415(19) 0.036(13) Uiso 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.750000 0.157(3) Uani 0.867(14) 6 d S TU . . .
H00A H 0.329(6) 0.318(6) 0.499(2) 0.053(17) Uiso 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
I2 Cu2 2.7192(7) 10_557 ?
I2 Cu2 2.7193(7) . ?
Cu2 Cu2 2.510(2) 10_557 ?
Cu2 P1 2.2148(19) . ?
P1 C006 1.822(4) 2_655 ?
P1 C006 1.822(4) . ?
P1 C006 1.822(4) 3_665 ?
N005 C00D 1.457(6) . ?
N005 C00D 1.457(6) 2 ?
N005 C00D 1.457(6) 3 ?
C006 C007 1.401(6) . ?
C006 C009 1.384(6) . ?
C007 H007 0.9300 . ?
C007 C00A 1.378(7) . ?
C008 C00A 1.377(7) . ?
C008 C00C 1.369(7) . ?
C008 H008 0.91(5) . ?
C009 H009 0.9300 . ?
C009 C00C 1.387(7) . ?
C00A H00A 0.84(6) . ?
N00B C00F 1.482(9) . ?
N00B C00F 1.482(9) 2_665 ?
N00B C00F 1.482(9) 3_565 ?
N00B Cu1 1.909(10) . ?
C00C H00C 0.9300 . ?
C00D C00D 1.546(11) 10_557 ?
C00D H00G 0.9700 . ?
C00D H00H 0.9700 . ?
N00E C00G 1.423(10) 2_665 ?
N00E C00G 1.423(10) . ?
N00E C00G 1.423(10) 3_565 ?
C00F H00D 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00G 1.510(11) . ?
C00G H00E 0.9700 . ?
C00G H00F 0.9700 . ?

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 I2 Cu2 54.97(4) 10_557 . ?
I2 Cu2 I2 100.40(3) 3_665 . ?
I2 Cu2 I2 100.40(3) . 2_655 ?
I2 Cu2 I2 100.40(3) 3_665 2_655 ?
Cu2 Cu2 I2 62.52(2) 10_557 3_665 ?
Cu2 Cu2 I2 62.52(2) 10_557 2_655 ?
Cu2 Cu2 I2 62.52(2) 10_557 . ?
P1 Cu2 I2 117.48(2) . 3_665 ?
P1 Cu2 I2 117.48(2) . . ?
P1 Cu2 I2 117.48(2) . 2_655 ?
P1 Cu2 Cu2 180.0 . 10_557 ?
C006 P1 Cu2 114.26(13) . . ?
C006 P1 Cu2 114.26(13) 2_655 . ?
C006 P1 Cu2 114.26(13) 3_665 . ?
C006 P1 C006 104.29(15) 2_655 3_665 ?
C006 P1 C006 104.29(15) 2_655 . ?
C006 P1 C006 104.29(15) 3_665 . ?
C00D N005 C00D 108.2(3) . 3 ?
C00D N005 C00D 108.2(3) 2 3 ?
C00D N005 C00D 108.2(3) . 2 ?
C007 C006 P1 124.4(3) . . ?
C009 C006 P1 117.1(3) . . ?
C009 C006 C007 118.5(4) . . ?
C006 C007 H007 120.0 . . ?
C00A C007 C006 120.1(4) . . ?
C00A C007 H007 120.0 . . ?
C00A C008 H008 118(3) . . ?
C00C C008 C00A 120.0(5) . . ?
C00C C008 H008 122(3) . . ?
C006 C009 H009 119.6 . . ?
C006 C009 C00C 120.7(4) . . ?
C00C C009 H009 119.6 . . ?
C007 C00A H00A 122(4) . . ?
C008 C00A C007 120.6(4) . . ?
C008 C00A H00A 117(4) . . ?
C00F N00B C00F 107.1(5) 3_565 . ?
C00F N00B C00F 107.1(5) . 2_665 ?
C00F N00B C00F 107.1(5) 3_565 2_665 ?
C00F N00B Cu1 111.8(5) . . ?
C00F N00B Cu1 111.8(5) 2_665 . ?
C00F N00B Cu1 111.8(5) 3_565 . ?
C008 C00C C009 120.1(5) . . ?
C008 C00C H00C 120.0 . . ?
C009 C00C H00C 120.0 . . ?
N005 C00D C00D 110.7(3) . 10_557 ?
N005 C00D H00G 109.5 . . ?
N005 C00D H00H 109.5 . . ?
C00D C00D H00G 109.5 10_557 . ?
C00D C00D H00H 109.5 10_557 . ?
H00G C00D H00H 108.1 . . ?
C00G N00E C00G 108.2(5) 3_565 2_665 ?
C00G N00E C00G 108.2(5) 2_665 . ?
C00G N00E C00G 108.2(5) 3_565 . ?
N00B C00F H00D 109.8 . . ?
N00B C00F H00B 109.8 . . ?
N00B C00F C00G 109.2(7) . . ?
H00D C00F H00B 108.3 . . ?
C00G C00F H00D 109.8 . . ?
C00G C00F H00B 109.8 . . ?
N00E C00G C00F 111.6(7) . . ?
N00E C00G H00E 109.3 . . ?
N00E C00G H00F 109.3 . . ?
C00F C00G H00E 109.3 . . ?
C00F C00G H00F 109.3 . . ?
H00E C00G H00F 108.0 . . ?
N00B Cu1 N00B 180.0 . 10_557 ?

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
Cu2 P1 C006 C007 149.6(3) . . . . ?
Cu2 P1 C006 C009 -29.1(4) . . . . ?
P1 C006 C007 C00A -179.0(4) . . . . ?
P1 C006 C009 C00C 179.7(4) . . . . ?
C006 P1 C006 C007 24.2(4) 3_665 . . . ?
C006 P1 C006 C007 -84.9(3) 2_655 . . . ?
C006 P1 C006 C009 96.3(4) 2_655 . . . ?
C006 P1 C006 C009 -154.5(4) 3_665 . . . ?
C006 C007 C00A C008 -0.2(7) . . . . ?
C006 C009 C00C C008 -1.0(8) . . . . ?
C007 C006 C009 C00C 0.9(7) . . . . ?
C009 C006 C007 C00A -0.3(7) . . . . ?
C00A C008 C00C C009 0.5(8) . . . . ?
N00B C00F C00G N00E 14.9(10) . . . . ?
C00C C008 C00A C007 0.2(7) . . . . ?
C00D N005 C00D C00D -58.6(4) 3 . . 10_557 ?
C00D N005 C00D C00D 58.6(4) 2 . . 10_557 ?
C00F N00B C00F C00G 49.0(8) 3_565 . . . ?
C00F N00B C00F C00G -65.6(8) 2_665 . . . ?
C00G N00E C00G C00F 49.8(8) 2_665 . . . ?
C00G N00E C00G C00F -67.2(8) 3_565 . . . ?
Cu1 N00B C00F C00G 171.7(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.707
