# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_liszocui-i2
_database_code_depnum_ccdc_archive 'CCDC 2094147'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu4 I6, I2, C16 H14 N4 S2'
_chemical_formula_sum            'C16 H14 Cu4 I8 N4 S2'
_chemical_formula_weight         1595.79
_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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9584(3)
_cell_length_b                   11.7691(7)
_cell_length_c                   12.0851(6)
_cell_angle_alpha                110.950(5)
_cell_angle_beta                 97.265(5)
_cell_angle_gamma                94.237(5)
_cell_volume                     778.57(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3230
_cell_measurement_theta_min      2.9920
_shelx_estimated_absorpt_T_max   0.479
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  77.00   0.50    6.00    --    5.00  55.00-180.00   92
  2  ω    -12.00  77.00   0.50    6.00    --   -9.60  55.00-150.00  178
  3  ω    -21.00  75.00   0.50    6.00    --   -9.60  55.00   0.00  192
  4  ω    -96.00 -60.00   0.50    6.00    --   -9.60  43.00 -90.00   72
  5  ω    -15.00  11.00   0.50    6.00    --   -9.60  43.00 -90.00   52
  6  ω     43.00  68.00   0.50    6.00    --   -9.60  43.00 -90.00   50
  7  ω    -85.00 -38.00   0.50    6.00    --   -9.60  55.00-150.00   94
  8  ω    -97.00  63.00   0.50    6.00    --   -9.60  55.00 120.00  320
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1169400000
_diffrn_orient_matrix_UB_12      0.0032155000
_diffrn_orient_matrix_UB_13      0.0228398000
_diffrn_orient_matrix_UB_21      0.0227054000
_diffrn_orient_matrix_UB_22      -0.0272709000
_diffrn_orient_matrix_UB_23      -0.0594173000
_diffrn_orient_matrix_UB_31      0.0212800000
_diffrn_orient_matrix_UB_32      0.0589966000
_diffrn_orient_matrix_UB_33      -0.0026475000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2807
_reflns_number_total             3599
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         1.919
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.027
_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)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.27686(6) 0.97179(4) 1.11903(3) 0.03500(13) Uani 1 1 d . . . . .
I3 I 1.15364(7) 0.77136(4) 0.73638(3) 0.03634(13) Uani 1 1 d . . . . .
I2 I 0.69893(7) 0.68165(4) 0.96077(4) 0.03880(13) Uani 1 1 d . . . . .
I4 I 0.68597(7) 0.58167(4) 0.57367(4) 0.04358(14) Uani 1 1 d . . . . .
Cu2 Cu 0.95487(17) 0.85305(9) 0.92489(8) 0.0584(3) Uani 1 1 d . . . . .
Cu1 Cu 0.47686(16) 0.85425(9) 0.92879(9) 0.0580(3) Uani 1 1 d . . . . .
S1 S -0.1575(3) -0.07504(16) 0.32336(14) 0.0387(4) Uani 1 1 d . . . . .
N2 N 0.2357(9) 0.0787(5) 0.4686(4) 0.0352(12) Uani 1 1 d . . . . .
N1 N 0.9328(8) 0.3655(5) 0.7241(5) 0.0375(12) Uani 1 1 d . . . . .
C5 C 0.5300(10) 0.2042(5) 0.6345(5) 0.0301(13) Uani 1 1 d . . . . .
C6 C 0.6671(10) 0.2290(6) 0.5575(5) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.623798 0.190824 0.474781 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0366(10) 0.0074(5) 0.4513(5) 0.0311(13) Uani 1 1 d . . . . .
C4 C 0.6083(10) 0.2625(6) 0.7582(5) 0.0350(14) Uani 1 1 d . . . . .
H4 H 0.523828 0.247876 0.812448 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3184(10) 0.1216(6) 0.5849(5) 0.0331(14) Uani 1 1 d . . . . .
C2 C 0.8634(11) 0.3088(6) 0.6034(6) 0.0394(15) Uani 1 1 d . . . . .
H2 H 0.951687 0.324768 0.551212 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8065(11) 0.3403(6) 0.7994(6) 0.0410(15) Uani 1 1 d . . . . .
H3 H 0.856237 0.377195 0.881757 0.049 Uiso 1 1 calc R U . . .
C1 C 1.1396(12) 0.4551(7) 0.7719(7) 0.0498(18) Uani 1 1 d . . . . .
H1A H 1.238508 0.440077 0.712744 0.075 Uiso 1 1 calc R U . . .
H1B H 1.217196 0.447390 0.843022 0.075 Uiso 1 1 calc R U . . .
H1C H 1.098402 0.536529 0.791365 0.075 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 Cu2 2.6943(11) 1_455 ?
I1 Cu2 2.7305(10) 2_677 ?
I1 Cu1 2.7010(11) 2_677 ?
I1 Cu1 2.6984(11) . ?
I3 Cu2 2.6079(10) . ?
I3 Cu1 2.6524(10) 1_655 ?
I2 Cu2 2.6307(11) . ?
I2 Cu1 2.6183(10) . ?
I4 I4 2.7753(9) 2_666 ?
Cu2 Cu1 2.8555(15) . ?
S1 C8 1.726(6) . ?
S1 C7 1.753(6) 2_556 ?
N2 C8 1.349(8) . ?
N2 C7 1.325(7) . ?
N1 C2 1.361(8) . ?
N1 C3 1.348(8) . ?
N1 C1 1.469(9) . ?
C5 C6 1.403(8) . ?
C5 C4 1.402(8) . ?
C5 C7 1.451(9) . ?
C6 H6 0.9300 . ?
C6 C2 1.363(9) . ?
C8 C8 1.368(11) 2_556 ?
C4 H4 0.9300 . ?
C4 C3 1.359(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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 Cu2 73.51(4) 1_455 2_677 ?
Cu2 I1 Cu1 107.22(3) 1_455 2_677 ?
Cu2 I1 Cu1 70.27(3) 1_455 . ?
Cu1 I1 Cu2 109.74(3) . 2_677 ?
Cu1 I1 Cu2 63.43(3) 2_677 2_677 ?
Cu1 I1 Cu1 73.04(4) . 2_677 ?
Cu2 I3 Cu1 72.31(3) . 1_655 ?
Cu1 I2 Cu2 65.91(3) . . ?
I1 Cu2 I1 106.50(4) 1_655 2_677 ?
I1 Cu2 Cu1 123.48(4) 1_655 . ?
I1 Cu2 Cu1 57.78(3) 2_677 . ?
I3 Cu2 I1 108.73(4) . 1_655 ?
I3 Cu2 I1 102.23(3) . 2_677 ?
I3 Cu2 I2 113.95(4) . . ?
I3 Cu2 Cu1 127.16(4) . . ?
I2 Cu2 I1 114.56(4) . 2_677 ?
I2 Cu2 I1 110.32(4) . 1_655 ?
I2 Cu2 Cu1 56.84(3) . . ?
I1 Cu1 I1 106.96(4) . 2_677 ?
I1 Cu1 Cu2 126.79(4) . . ?
I1 Cu1 Cu2 58.79(3) 2_677 . ?
I3 Cu1 I1 107.30(4) 1_455 . ?
I3 Cu1 I1 100.38(3) 1_455 2_677 ?
I3 Cu1 Cu2 125.15(4) 1_455 . ?
I2 Cu1 I1 112.12(3) . . ?
I2 Cu1 I1 115.98(4) . 2_677 ?
I2 Cu1 I3 113.14(4) . 1_455 ?
I2 Cu1 Cu2 57.25(3) . . ?
C8 S1 C7 87.5(3) . 2_556 ?
C7 N2 C8 107.7(5) . . ?
C2 N1 C1 120.7(5) . . ?
C3 N1 C2 119.1(6) . . ?
C3 N1 C1 120.2(6) . . ?
C6 C5 C7 120.0(5) . . ?
C4 C5 C6 116.8(6) . . ?
C4 C5 C7 123.2(5) . . ?
C5 C6 H6 119.8 . . ?
C2 C6 C5 120.3(6) . . ?
C2 C6 H6 119.8 . . ?
N2 C8 S1 131.8(4) . . ?
N2 C8 C8 118.5(7) . 2_556 ?
C8 C8 S1 109.6(6) 2_556 . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.7 . . ?
N2 C7 S1 116.7(5) . 2_556 ?
N2 C7 C5 121.8(5) . . ?
C5 C7 S1 121.5(4) . 2_556 ?
N1 C2 C6 121.4(6) . . ?
N1 C2 H2 119.3 . . ?
C6 C2 H2 119.3 . . ?
N1 C3 C4 121.8(6) . . ?
N1 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
C5 C6 C2 N1 0.5(9) . . . . ?
C5 C4 C3 N1 0.9(9) . . . . ?
C6 C5 C4 C3 0.8(8) . . . . ?
C6 C5 C7 S1 173.1(4) . . . 2_556 ?
C6 C5 C7 N2 -7.8(8) . . . . ?
C8 N2 C7 S1 0.6(6) . . . 2_556 ?
C8 N2 C7 C5 -178.6(5) . . . . ?
C4 C5 C6 C2 -1.5(8) . . . . ?
C4 C5 C7 S1 -7.0(8) . . . 2_556 ?
C4 C5 C7 N2 172.1(5) . . . . ?
C7 S1 C8 N2 179.6(6) 2_556 . . . ?
C7 S1 C8 C8 0.0(6) 2_556 . . 2_556 ?
C7 N2 C8 S1 179.8(5) . . . . ?
C7 N2 C8 C8 -0.6(9) . . . 2_556 ?
C7 C5 C6 C2 178.4(5) . . . . ?
C7 C5 C4 C3 -179.1(6) . . . . ?
C2 N1 C3 C4 -1.9(9) . . . . ?
C3 N1 C2 C6 1.2(9) . . . . ?
C1 N1 C2 C6 -177.4(6) . . . . ?
C1 N1 C3 C4 176.7(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 3.502
_oxdiff_exptl_absorpt_empirical_full_min 0.637
# start Validation Reply Form

_vrf_PLAT434_liszocui-i2         
;
PROBLEM:  Short Inter HL..HL Contact I3 ..I4 3.34 Ang.
RESPONSE: This error is mainly attributed to the strong halogen 
bonding interaction.
;
####################################################################### 
# 
# 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_liszcui-bei
_database_code_depnum_ccdc_archive 'CCDC 2094149'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu3 I5, C16 H14 N4 S2, C20 H12'
_chemical_formula_sum            'C36 H26 Cu3 I5 N4 S2'
_chemical_formula_weight         1403.85
_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'
S S 0.1246 0.1234 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.4877(5)
_cell_length_b                   13.3252(4)
_cell_length_c                   18.3914(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3795.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.401
_shelx_estimated_absorpt_T_min   0.255
_exptl_absorpt_coefficient_mu    5.877
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0679 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16565
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2835
_reflns_number_total             3480
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00013(2)
_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   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0346
_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)+(0.0071P)²+15.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cu2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C16(H16), C26(H26), C23(H23), C22(H22), C18(H18),
 C19(H19), C9(H9), C1(H1), C25(H25), C8(H8), C2(H2), C7(H7), C6(H6), C20(H20)
3.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_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
I2 I 0.09427(2) 0.46665(3) 0.40881(2) 0.02947(12) Uani 1 1 d . . . . .
I3 I 0.23464(3) 0.750000 0.33080(3) 0.02977(16) Uani 1 2 d S T P . .
I1 I 0.11078(4) 0.750000 0.53452(3) 0.03344(17) Uani 1 2 d S T P . .
I4 I -0.03871(4) 0.750000 0.34570(3) 0.03650(17) Uani 1 2 d S T P . .
Cu1 Cu 0.10229(6) 0.65717(6) 0.39586(6) 0.0589(3) Uani 1 1 d . . . . .
S1 S 0.62917(9) 0.49161(11) 0.52485(8) 0.0264(3) Uani 1 1 d . . . . .
Cu2 Cu 0.02466(10) 0.58694(12) 0.49846(9) 0.0381(4) Uani 0.5 1 d . . P . .
N2 N 0.1744(3) 0.4938(4) 0.7145(3) 0.0323(12) Uani 1 1 d . . . . .
N1 N 0.4659(3) 0.4952(3) 0.5929(3) 0.0242(11) Uani 1 1 d . . . . .
C13 C 0.6459(5) 0.750000 0.5536(4) 0.0196(17) Uani 1 2 d S T P . .
C3 C 0.6058(5) 0.750000 0.6257(4) 0.0204(17) Uani 1 2 d S T P . .
C15 C 0.7720(6) 0.750000 0.4755(5) 0.035(2) Uani 1 2 d S T P . .
H15 H 0.831846 0.750000 0.470887 0.042 Uiso 1 2 calc R U P . .
C14 C 0.7349(5) 0.750000 0.5447(5) 0.031(2) Uani 1 2 d S T P . .
H14 H 0.770353 0.750000 0.585480 0.037 Uiso 1 2 calc R U P . .
C12 C 0.5936(5) 0.750000 0.4906(4) 0.0198(17) Uani 1 2 d S T P . .
C16 C 0.7220(5) 0.750000 0.4147(5) 0.031(2) Uani 1 2 d S T P . .
H16 H 0.748149 0.750000 0.369166 0.037 Uiso 1 2 calc R U P . .
C26 C 0.2560(4) 0.4908(4) 0.7397(3) 0.0326(15) Uani 1 1 d . . . . .
H26 H 0.265218 0.486374 0.789580 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3119(4) 0.4993(4) 0.6192(3) 0.0230(13) Uani 1 1 d . . . . .
C23 C 0.2276(4) 0.5031(4) 0.5945(3) 0.0352(16) Uani 1 1 d . . . . .
H23 H 0.216602 0.507893 0.544946 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4603(5) 0.750000 0.5681(4) 0.0216(18) Uani 1 2 d S T P . .
C17 C 0.6305(5) 0.750000 0.4195(5) 0.027(2) Uani 1 2 d S T P . .
C21 C 0.1015(4) 0.4866(5) 0.7656(3) 0.0421(17) Uani 1 1 d . . . . .
H21A H 0.108431 0.428235 0.795608 0.063 Uiso 1 1 calc R U . . .
H21B H 0.048455 0.481459 0.738795 0.063 Uiso 1 1 calc R U . . .
H21C H 0.099922 0.545465 0.795688 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1597(4) 0.4999(5) 0.6430(3) 0.0381(16) Uani 1 1 d . . . . .
H22 H 0.103199 0.501938 0.625887 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5783(6) 0.750000 0.3574(4) 0.026(2) Uani 1 2 d S T P . .
H18 H 0.603301 0.750000 0.311427 0.031 Uiso 1 2 calc R U P . .
C5 C 0.4744(5) 0.750000 0.7010(5) 0.027(2) Uani 1 2 d S T P . .
C19 C 0.4910(6) 0.750000 0.3643(5) 0.028(2) Uani 1 2 d S T P . .
H19 H 0.456716 0.750000 0.322765 0.033 Uiso 1 2 calc R U P . .
C9 C 0.3712(5) 0.750000 0.5764(5) 0.0252(19) Uani 1 2 d S T P . .
H9 H 0.335901 0.750000 0.535567 0.030 Uiso 1 2 calc R U P . .
C1 C 0.6134(6) 0.750000 0.7575(5) 0.046(3) Uani 1 2 d S T P . .
H1 H 0.647628 0.750000 0.799036 0.055 Uiso 1 2 calc R U P . .
C25 C 0.3254(4) 0.4940(4) 0.6942(3) 0.0286(14) Uani 1 1 d . . . . .
H25 H 0.381163 0.492654 0.712922 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3340(5) 0.750000 0.6461(5) 0.033(2) Uani 1 2 d S T P . .
H8 H 0.274139 0.750000 0.650240 0.040 Uiso 1 2 calc R U P . .
C27 C 0.3852(4) 0.5005(4) 0.5697(3) 0.0253(14) Uani 1 1 d . . . . .
C11 C 0.5006(5) 0.750000 0.4956(4) 0.0236(19) Uani 1 2 d S T P . .
C4 C 0.5136(5) 0.750000 0.6314(4) 0.0219(18) Uani 1 2 d S T P . .
C28 C 0.5191(3) 0.4975(4) 0.5342(3) 0.0226(13) Uani 1 1 d . . . . .
C2 C 0.6523(6) 0.750000 0.6896(5) 0.040(2) Uani 1 2 d S T P . .
H2 H 0.712262 0.750000 0.687094 0.048 Uiso 1 2 calc R U P . .
C7 C 0.3821(6) 0.750000 0.7074(5) 0.034(2) Uani 1 2 d S T P . .
H7 H 0.355902 0.750000 0.752859 0.041 Uiso 1 2 calc R U P . .
C6 C 0.5260(6) 0.750000 0.7641(5) 0.042(2) Uani 1 2 d S T P . .
H6 H 0.500435 0.750000 0.809884 0.050 Uiso 1 2 calc R U P . .
C20 C 0.4524(6) 0.750000 0.4321(5) 0.030(2) Uani 1 2 d S T P . .
H20 H 0.392450 0.750000 0.435238 0.036 Uiso 1 2 calc R U P . .


_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 Cu1 2.5528(9) . ?
I2 Cu2 2.5397(16) . ?
I2 Cu2 2.6099(15) 5_566 ?
I3 Cu1 2.6765(11) . ?
I3 Cu1 2.6765(11) 7_575 ?
I1 Cu1 2.8374(12) 7_575 ?
I1 Cu1 2.8373(12) . ?
I1 Cu2 2.6343(16) . ?
I1 Cu2 2.6344(15) 7_575 ?
I4 Cu1 2.6739(10) 7_575 ?
I4 Cu1 2.6740(10) . ?
Cu1 Cu1 2.4740(17) 7_575 ?
Cu1 Cu2 2.4252(18) . ?
S1 C27 1.757(6) 5_666 ?
S1 C28 1.715(6) . ?
Cu2 Cu2 2.440(3) 5_566 ?
N2 C26 1.346(7) . ?
N2 C21 1.473(7) . ?
N2 C22 1.337(8) . ?
N1 C27 1.322(7) . ?
N1 C28 1.359(7) . ?
C13 C3 1.464(10) . ?
C13 C14 1.388(11) . ?
C13 C12 1.413(10) . ?
C3 C4 1.431(10) . ?
C3 C2 1.379(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.397(11) . ?
C15 C16 1.361(11) . ?
C14 H14 0.9300 . ?
C12 C17 1.427(11) . ?
C12 C11 1.443(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.419(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.363(8) . ?
C24 C23 1.383(8) . ?
C24 C25 1.397(8) . ?
C24 C27 1.456(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.380(8) . ?
C10 C9 1.388(10) . ?
C10 C11 1.473(11) . ?
C10 C4 1.428(11) . ?
C17 C18 1.400(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.357(11) . ?
C5 C4 1.417(11) . ?
C5 C7 1.434(11) . ?
C5 C6 1.409(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.406(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(12) . ?
C1 C6 1.360(13) . ?
C25 H25 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.351(12) . ?
C11 C20 1.386(11) . ?
C28 C28 1.391(10) 5_666 ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?

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 I2 Cu2 111.55(4) . 5_566 ?
Cu2 I2 Cu1 56.88(4) . . ?
Cu2 I2 Cu2 56.55(6) . 5_566 ?
Cu1 I3 Cu1 55.05(4) . 7_575 ?
Cu1 I1 Cu1 51.69(4) . 7_575 ?
Cu2 I1 Cu1 52.46(4) . . ?
Cu2 I1 Cu1 96.31(4) . 7_575 ?
Cu2 I1 Cu1 52.46(4) 7_575 7_575 ?
Cu2 I1 Cu1 96.31(4) 7_575 . ?
Cu2 I1 Cu2 111.14(8) . 7_575 ?
Cu1 I4 Cu1 55.11(4) 7_575 . ?
I2 Cu1 I3 122.59(4) . . ?
I2 Cu1 I1 110.61(4) . . ?
I2 Cu1 I4 116.90(3) . . ?
I3 Cu1 I1 99.49(3) . . ?
I4 Cu1 I3 104.92(3) . . ?
I4 Cu1 I1 98.41(4) . . ?
Cu1 Cu1 I2 173.96(3) 7_575 . ?
Cu1 Cu1 I3 62.47(2) 7_575 . ?
Cu1 Cu1 I1 64.153(18) 7_575 . ?
Cu1 Cu1 I4 62.443(19) 7_575 . ?
Cu2 Cu1 I2 61.29(4) . . ?
Cu2 Cu1 I3 154.94(6) . . ?
Cu2 Cu1 I1 59.46(5) . . ?
Cu2 Cu1 I4 92.41(5) . . ?
Cu2 Cu1 Cu1 112.70(4) . 7_575 ?
C28 S1 C27 88.3(3) . 5_666 ?
I2 Cu2 I2 123.44(6) . 5_566 ?
I2 Cu2 I1 114.74(6) 5_566 . ?
I2 Cu2 I1 117.98(6) . . ?
Cu1 Cu2 I2 164.55(8) . 5_566 ?
Cu1 Cu2 I2 61.84(4) . . ?
Cu1 Cu2 I1 68.08(5) . . ?
Cu1 Cu2 Cu2 122.66(10) . 5_566 ?
Cu2 Cu2 I2 63.17(6) 5_566 . ?
Cu2 Cu2 I2 60.27(6) 5_566 5_566 ?
Cu2 Cu2 I1 159.35(12) 5_566 . ?
C26 N2 C21 119.9(5) . . ?
C22 N2 C26 120.1(5) . . ?
C22 N2 C21 120.0(5) . . ?
C27 N1 C28 108.4(5) . . ?
C14 C13 C3 121.9(7) . . ?
C14 C13 C12 118.2(7) . . ?
C12 C13 C3 120.0(6) . . ?
C4 C3 C13 119.3(7) . . ?
C2 C3 C13 123.4(7) . . ?
C2 C3 C4 117.2(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(8) . . ?
C13 C14 C15 121.1(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C13 C12 C17 121.5(7) . . ?
C13 C12 C11 121.2(7) . . ?
C17 C12 C11 117.3(7) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
N2 C26 H26 119.1 . . ?
N2 C26 C25 121.9(6) . . ?
C25 C26 H26 119.1 . . ?
C23 C24 C25 117.9(6) . . ?
C23 C24 C27 122.0(5) . . ?
C25 C24 C27 120.1(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C9 C10 C11 121.4(7) . . ?
C9 C10 C4 119.0(7) . . ?
C4 C10 C11 119.5(7) . . ?
C16 C17 C12 117.2(8) . . ?
C18 C17 C12 121.0(8) . . ?
C18 C17 C16 121.8(8) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 120.5(6) . . ?
N2 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C4 C5 C7 120.1(8) . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 C7 119.9(8) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.6(8) . . ?
C8 C9 H9 119.7 . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 120.9(9) . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.3(8) . . ?
C7 C8 H8 118.9 . . ?
N1 C27 S1 116.2(4) . 5_666 ?
N1 C27 C24 122.4(5) . . ?
C24 C27 S1 121.4(4) . 5_666 ?
C12 C11 C10 118.8(7) . . ?
C20 C11 C12 118.9(8) . . ?
C20 C11 C10 122.3(7) . . ?
C10 C4 C3 121.1(7) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 C10 119.2(7) . . ?
N1 C28 S1 132.9(4) . . ?
N1 C28 C28 117.4(6) . 5_666 ?
C28 C28 S1 109.6(6) 5_666 . ?
C3 C2 C1 122.8(8) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C5 C7 H7 120.6 . . ?
C8 C7 C5 118.8(8) . . ?
C8 C7 H7 120.6 . . ?
C5 C6 H6 120.3 . . ?
C1 C6 C5 119.4(8) . . ?
C1 C6 H6 120.3 . . ?
C19 C20 C11 121.8(8) . . ?
C19 C20 H20 119.1 . . ?
C11 C20 H20 119.1 . . ?

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
N2 C26 C25 C24 -0.8(9) . . . . ?
C13 C3 C4 C10 0.000(2) . . . . ?
C13 C3 C4 C5 180.000(2) . . . . ?
C13 C3 C2 C1 180.000(2) . . . . ?
C13 C12 C17 C16 0.000(2) . . . . ?
C13 C12 C17 C18 180.000(1) . . . . ?
C13 C12 C11 C10 0.000(2) . . . . ?
C13 C12 C11 C20 180.000(1) . . . . ?
C3 C13 C14 C15 180.000(2) . . . . ?
C3 C13 C12 C17 180.000(1) . . . . ?
C3 C13 C12 C11 0.000(2) . . . . ?
C15 C16 C17 C12 0.000(2) . . . . ?
C15 C16 C17 C18 180.000(1) . . . . ?
C14 C13 C3 C4 180.000(2) . . . . ?
C14 C13 C3 C2 0.000(2) . . . . ?
C14 C13 C12 C17 0.000(2) . . . . ?
C14 C13 C12 C11 180.000(1) . . . . ?
C14 C15 C16 C17 0.000(2) . . . . ?
C12 C13 C3 C4 0.000(2) . . . . ?
C12 C13 C3 C2 180.000(2) . . . . ?
C12 C13 C14 C15 0.000(2) . . . . ?
C12 C17 C18 C19 0.000(1) . . . . ?
C12 C11 C20 C19 0.000(2) . . . . ?
C16 C15 C14 C13 0.000(2) . . . . ?
C16 C17 C18 C19 180.000(1) . . . . ?
C26 N2 C22 C23 0.0(9) . . . . ?
C24 C23 C22 N2 0.5(9) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C23 C24 C27 S1 0.7(7) . . . 5_666 ?
C23 C24 C27 N1 -178.8(5) . . . . ?
C10 C9 C8 C7 0.000(2) . . . . ?
C10 C11 C20 C19 180.000(1) . . . . ?
C17 C12 C11 C10 180.000(1) . . . . ?
C17 C12 C11 C20 0.000(1) . . . . ?
C17 C18 C19 C20 0.000(1) . . . . ?
C21 N2 C26 C25 177.9(6) . . . . ?
C21 N2 C22 C23 -177.7(6) . . . . ?
C22 N2 C26 C25 0.2(9) . . . . ?
C18 C19 C20 C11 0.000(1) . . . . ?
C9 C10 C11 C12 180.000(1) . . . . ?
C9 C10 C11 C20 0.000(2) . . . . ?
C9 C10 C4 C3 180.000(1) . . . . ?
C9 C10 C4 C5 0.000(2) . . . . ?
C9 C8 C7 C5 0.000(3) . . . . ?
C25 C24 C23 C22 -1.1(9) . . . . ?
C25 C24 C27 S1 -179.4(4) . . . 5_666 ?
C25 C24 C27 N1 1.1(8) . . . . ?
C27 S1 C28 N1 179.1(5) 5_666 . . . ?
C27 S1 C28 C28 1.4(5) 5_666 . . 5_666 ?
C27 N1 C28 S1 -178.9(5) . . . . ?
C27 N1 C28 C28 -1.3(8) . . . 5_666 ?
C27 C24 C23 C22 178.8(5) . . . . ?
C27 C24 C25 C26 -178.6(5) . . . . ?
C11 C12 C17 C16 180.000(1) . . . . ?
C11 C12 C17 C18 0.000(2) . . . . ?
C11 C10 C9 C8 180.000(2) . . . . ?
C11 C10 C4 C3 0.000(2) . . . . ?
C11 C10 C4 C5 180.000(2) . . . . ?
C4 C3 C2 C1 0.000(3) . . . . ?
C4 C10 C9 C8 0.000(2) . . . . ?
C4 C10 C11 C12 0.000(2) . . . . ?
C4 C10 C11 C20 180.000(1) . . . . ?
C4 C5 C7 C8 0.000(3) . . . . ?
C4 C5 C6 C1 0.000(3) . . . . ?
C28 N1 C27 S1 0.1(5) . . . 5_666 ?
C28 N1 C27 C24 179.7(5) . . . . ?
C2 C3 C4 C10 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C2 C1 C6 C5 0.000(3) . . . . ?
C7 C5 C4 C3 180.000(2) . . . . ?
C7 C5 C4 C10 0.000(2) . . . . ?
C7 C5 C6 C1 180.000(2) . . . . ?
C6 C5 C4 C3 0.000(2) . . . . ?
C6 C5 C4 C10 180.000(2) . . . . ?
C6 C5 C7 C8 180.000(2) . . . . ?
C6 C1 C2 C3 0.000(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_liszcui-bi
_database_code_depnum_ccdc_archive 'CCDC 2094148'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2021-07-03 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-07-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu3 I5, C16 H14 N4 S2, C16 H10'
_chemical_formula_sum            'C32 H24 Cu3 I5 N4 S2'
_chemical_formula_weight         1353.79
_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'
S S 0.1246 0.1234 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.4744(7)
_cell_length_b                   13.3303(5)
_cell_length_c                   17.5587(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3622.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1546 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.6708.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.320
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2944
_reflns_number_total             3343
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.465
_refine_diff_density_min         -4.109
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.080
_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)+(0.0529P)²+118.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12, C10, C11, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C22(H22), C19(H19), C4(H4), C1(H1), C2(H2), C12(H12),
 C5(H5), C16(H16), C13(H13), C8(H8), C9(H9), C7(H7)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I -0.09158(4) 0.46728(6) 0.40735(4) 0.0295(2) Uani 1 1 d . . . . .
I3 I -0.13480(8) 0.750000 0.54246(7) 0.0455(3) Uani 1 2 d S T P . .
I2 I 0.05468(8) 0.750000 0.37803(8) 0.0484(4) Uani 1 2 d S T P . .
I4 I -0.21629(10) 0.750000 0.30950(10) 0.0658(5) Uani 1 2 d S T P . .
Cu1 Cu -0.1060(2) 0.65797(18) 0.40111(19) 0.1000(10) Uani 1 1 d . U . . .
S1 S 0.62850(15) 0.50067(19) 0.47065(14) 0.0189(5) Uani 1 1 d . . . . .
Cu2 Cu -0.0117(2) 0.6156(3) 0.49146(19) 0.0481(9) Uani 0.5 1 d . . P . .
N1 N 0.1660(6) 0.5048(7) 0.2854(5) 0.0252(19) Uani 1 1 d . . . . .
N2 N 0.4628(5) 0.4992(6) 0.4035(5) 0.0176(17) Uani 1 1 d . . . . .
C20 C 0.3079(6) 0.4989(7) 0.3804(5) 0.0170(19) Uani 1 1 d . . . . .
C18 C 0.1554(7) 0.5071(10) 0.3607(6) 0.034(3) Uani 1 1 d . . . . .
H18 H 0.099797 0.510857 0.380625 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0927(7) 0.5129(11) 0.2345(7) 0.036(3) Uani 1 1 d . . . . .
H17A H 0.040269 0.503394 0.262843 0.054 Uiso 1 1 calc R U . . .
H17B H 0.096940 0.462480 0.195672 0.054 Uiso 1 1 calc R U . . .
H17C H 0.092337 0.578121 0.211393 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3188(7) 0.4953(10) 0.3020(6) 0.030(3) Uani 1 1 d . . . . .
H21 H 0.373704 0.490195 0.280774 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3838(6) 0.4990(7) 0.4308(6) 0.018(2) Uani 1 1 d . . . . .
C22 C 0.2466(7) 0.4994(10) 0.2564(7) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.253658 0.498508 0.203835 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5178(6) 0.4994(8) 0.4642(6) 0.018(2) Uani 1 1 d . . . . .
C19 C 0.2248(7) 0.5039(11) 0.4096(6) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.216018 0.505200 0.461949 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6826(15) 0.250000 0.4024(13) 0.050(5) Uani 1 2 d S T P . .
C4 C 0.7291(13) 0.250000 0.4761(14) 0.048(5) Uani 1 2 d S T P . .
H4 H 0.789187 0.250000 0.477484 0.057 Uiso 1 2 calc R U P . .
C15 C 0.5872(15) 0.250000 0.4037(12) 0.047(5) Uani 1 2 d S T P . .
C1 C 0.6745(19) 0.250000 0.2692(18) 0.074(8) Uani 1 2 d S T P . .
H1 H 0.704573 0.250000 0.223294 0.089 Uiso 1 2 calc R U P . .
C6 C 0.5934(17) 0.250000 0.5443(15) 0.064(7) Uani 1 2 d S T P . .
C11 C 0.5470(15) 0.250000 0.4763(14) 0.050(5) Uani 1 2 d S TU P . .
C2 C 0.7221(16) 0.250000 0.3344(16) 0.064(6) Uani 1 2 d S T P . .
H2 H 0.782141 0.250000 0.331837 0.076 Uiso 1 2 calc R U P . .
C14 C 0.5415(14) 0.250000 0.3332(15) 0.055(6) Uani 1 2 d S T P . .
C12 C 0.4078(15) 0.250000 0.4059(13) 0.052(4) Uani 1 2 d S TU P . .
H12 H 0.347667 0.250000 0.405203 0.062 Uiso 1 2 calc R U P . .
C5 C 0.6830(19) 0.250000 0.5412(15) 0.065(7) Uani 1 2 d S T P . .
H5 H 0.713149 0.250000 0.586985 0.078 Uiso 1 2 calc R U P . .
C16 C 0.5855(19) 0.250000 0.2653(14) 0.065(7) Uani 1 2 d S T P . .
H16 H 0.556629 0.250000 0.218901 0.078 Uiso 1 2 calc R U P . .
C10 C 0.4508(15) 0.250000 0.4765(14) 0.055(5) Uani 1 2 d S TU P . .
C13 C 0.4515(17) 0.250000 0.3383(16) 0.067(6) Uani 1 2 d S TU P . .
H13 H 0.419621 0.250000 0.293346 0.081 Uiso 1 2 calc R U P . .
C8 C 0.4600(18) 0.250000 0.6141(15) 0.060(6) Uani 1 2 d S T P . .
H8 H 0.430264 0.250000 0.660108 0.072 Uiso 1 2 calc R U P . .
C9 C 0.4106(18) 0.250000 0.5437(18) 0.073(8) Uani 1 2 d S T P . .
H9 H 0.350537 0.250000 0.545504 0.088 Uiso 1 2 calc R U P . .
C7 C 0.545(2) 0.250000 0.6154(18) 0.079(9) Uani 1 2 d S T P . .
H7 H 0.573888 0.250000 0.661765 0.095 Uiso 1 2 calc R U P . .


_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 2.554(3) . ?
I1 Cu2 2.633(3) 5_566 ?
I1 Cu2 2.761(4) . ?
I3 Cu1 2.804(3) . ?
I3 Cu1 2.804(3) 7_575 ?
I3 Cu2 2.764(4) 7_575 ?
I3 Cu2 2.764(4) . ?
I2 Cu1 2.802(4) 7_575 ?
I2 Cu1 2.802(4) . ?
I2 Cu2 2.869(4) . ?
I2 Cu2 2.869(4) 7_575 ?
I4 Cu1 2.647(3) 7_575 ?
I4 Cu1 2.647(3) . ?
Cu1 Cu1 2.454(5) 7_575 ?
Cu1 Cu2 2.228(5) . ?
S1 C23 1.741(10) 5_666 ?
S1 C24 1.717(9) . ?
N1 C18 1.333(14) . ?
N1 C17 1.447(14) . ?
N1 C22 1.350(14) . ?
N2 C23 1.313(13) . ?
N2 C24 1.365(12) . ?
C20 C21 1.387(14) . ?
C20 C23 1.470(13) . ?
C20 C19 1.386(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(16) . ?
C22 H22 0.9300 . ?
C24 C24 1.371(19) 5_666 ?
C19 H19 0.9300 . ?
C3 C4 1.48(3) . ?
C3 C15 1.48(3) . ?
C3 C2 1.34(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.35(3) . ?
C15 C11 1.42(3) . ?
C15 C14 1.43(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(4) . ?
C1 C16 1.38(4) . ?
C6 C11 1.39(4) . ?
C6 C5 1.39(4) . ?
C6 C7 1.46(4) . ?
C11 C10 1.49(3) . ?
C2 H2 0.9300 . ?
C14 C16 1.37(3) . ?
C14 C13 1.40(3) . ?
C12 H12 0.9300 . ?
C12 C10 1.41(3) . ?
C12 C13 1.37(3) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C10 C9 1.33(4) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.45(4) . ?
C8 C7 1.31(4) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?

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 Cu2 119.98(12) . 5_566 ?
Cu1 I1 Cu2 49.39(11) . . ?
Cu2 I1 Cu2 70.60(13) 5_566 . ?
Cu1 I3 Cu1 51.89(11) 7_575 . ?
Cu2 I3 Cu1 83.53(10) 7_575 . ?
Cu2 I3 Cu1 47.17(10) . . ?
Cu2 I3 Cu1 83.53(10) . 7_575 ?
Cu2 I3 Cu1 47.17(10) 7_575 7_575 ?
Cu2 I3 Cu2 80.79(17) 7_575 . ?
Cu1 I2 Cu1 51.93(11) . 7_575 ?
Cu1 I2 Cu2 46.26(9) . . ?
Cu1 I2 Cu2 81.68(9) . 7_575 ?
Cu1 I2 Cu2 81.68(10) 7_575 . ?
Cu1 I2 Cu2 46.26(9) 7_575 7_575 ?
Cu2 I2 Cu2 77.27(15) . 7_575 ?
Cu1 I4 Cu1 55.23(13) . 7_575 ?
I1 Cu1 I3 114.29(11) . . ?
I1 Cu1 I2 111.37(11) . . ?
I1 Cu1 I4 122.94(13) . . ?
I2 Cu1 I3 94.45(10) . . ?
I4 Cu1 I3 103.45(10) . . ?
I4 Cu1 I2 106.34(10) . . ?
Cu1 Cu1 I1 174.41(8) 7_575 . ?
Cu1 Cu1 I3 64.05(5) 7_575 . ?
Cu1 Cu1 I2 64.04(5) 7_575 . ?
Cu1 Cu1 I4 62.39(6) 7_575 . ?
Cu2 Cu1 I1 70.13(13) . . ?
Cu2 Cu1 I3 65.47(13) . . ?
Cu2 Cu1 I2 68.45(14) . . ?
Cu2 Cu1 I4 166.52(16) . . ?
Cu2 Cu1 Cu1 104.67(12) . 7_575 ?
C24 S1 C23 87.5(5) . 5_666 ?
I1 Cu2 I1 109.41(13) 5_566 . ?
I1 Cu2 I3 118.15(13) 5_566 . ?
I1 Cu2 I3 109.20(12) . . ?
I1 Cu2 I2 120.89(13) 5_566 . ?
I1 Cu2 I2 103.66(11) . . ?
I3 Cu2 I2 93.84(11) . . ?
Cu1 Cu2 I1 169.8(2) . 5_566 ?
Cu1 Cu2 I1 60.48(11) . . ?
Cu1 Cu2 I3 67.35(12) . . ?
Cu1 Cu2 I2 65.29(12) . . ?
C18 N1 C17 120.9(9) . . ?
C18 N1 C22 119.2(9) . . ?
C22 N1 C17 119.8(9) . . ?
C23 N2 C24 107.2(8) . . ?
C21 C20 C23 120.0(9) . . ?
C19 C20 C21 118.8(9) . . ?
C19 C20 C23 121.2(9) . . ?
N1 C18 H18 119.3 . . ?
N1 C18 C19 121.5(10) . . ?
C19 C18 H18 119.3 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.5(10) . . ?
C22 C21 H21 120.7 . . ?
N2 C23 S1 117.7(7) . 5_666 ?
N2 C23 C20 121.5(9) . . ?
C20 C23 S1 120.8(7) . 5_666 ?
N1 C22 C21 122.3(10) . . ?
N1 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N2 C24 S1 132.3(7) . . ?
N2 C24 C24 117.8(10) . 5_666 ?
C24 C24 S1 109.9(9) 5_666 . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(10) . . ?
C18 C19 H19 120.2 . . ?
C15 C3 C4 118.2(18) . . ?
C2 C3 C4 124(2) . . ?
C2 C3 C15 118(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119(2) . . ?
C5 C4 H4 120.5 . . ?
C11 C15 C3 116.9(19) . . ?
C11 C15 C14 124(2) . . ?
C14 C15 C3 119(2) . . ?
C2 C1 H1 117.2 . . ?
C2 C1 C16 126(3) . . ?
C16 C1 H1 117.2 . . ?
C11 C6 C7 118(3) . . ?
C5 C6 C11 119(2) . . ?
C5 C6 C7 123(3) . . ?
C15 C11 C10 116(2) . . ?
C6 C11 C15 123(2) . . ?
C6 C11 C10 121(2) . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C16 C14 C15 121(2) . . ?
C16 C14 C13 123(2) . . ?
C13 C14 C15 116(2) . . ?
C10 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C13 C12 C10 122(2) . . ?
C4 C5 C6 124(3) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C16 H16 121.5 . . ?
C14 C16 C1 117(3) . . ?
C14 C16 H16 121.5 . . ?
C12 C10 C11 118(2) . . ?
C9 C10 C11 118(2) . . ?
C9 C10 C12 124(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 C14 123(3) . . ?
C12 C13 H13 118.3 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 123(3) . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120(3) . . ?
C8 C7 H7 120.0 . . ?

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
N1 C18 C19 C20 0(2) . . . . ?
C20 C21 C22 N1 -1(2) . . . . ?
C18 N1 C22 C21 0.6(19) . . . . ?
C17 N1 C18 C19 -177.1(12) . . . . ?
C17 N1 C22 C21 177.6(12) . . . . ?
C21 C20 C23 S1 -177.9(9) . . . 5_666 ?
C21 C20 C23 N2 2.3(16) . . . . ?
C21 C20 C19 C18 -1.2(19) . . . . ?
C23 S1 C24 N2 179.5(11) 5_666 . . . ?
C23 S1 C24 C24 0.7(11) 5_666 . . 5_666 ?
C23 N2 C24 S1 -179.4(9) . . . . ?
C23 N2 C24 C24 -0.7(15) . . . 5_666 ?
C23 C20 C21 C22 -177.4(11) . . . . ?
C23 C20 C19 C18 177.8(11) . . . . ?
C22 N1 C18 C19 -0.1(19) . . . . ?
C24 N2 C23 S1 0.1(11) . . . 5_666 ?
C24 N2 C23 C20 179.9(9) . . . . ?
C19 C20 C21 C22 1.6(18) . . . . ?
C19 C20 C23 S1 3.2(14) . . . 5_666 ?
C19 C20 C23 N2 -176.6(11) . . . . ?
C3 C4 C5 C6 0.000(7) . . . . ?
C3 C15 C11 C6 0.000(5) . . . . ?
C3 C15 C11 C10 180.000(3) . . . . ?
C3 C15 C14 C16 0.000(3) . . . . ?
C3 C15 C14 C13 180.000(3) . . . . ?
C4 C3 C15 C11 0.000(4) . . . . ?
C4 C3 C15 C14 180.000(3) . . . . ?
C4 C3 C2 C1 180.000(3) . . . . ?
C15 C3 C4 C5 0.000(5) . . . . ?
C15 C3 C2 C1 0.000(4) . . . . ?
C15 C11 C10 C12 0.000(4) . . . . ?
C15 C11 C10 C9 180.000(5) . . . . ?
C15 C14 C16 C1 0.000(3) . . . . ?
C15 C14 C13 C12 0.000(4) . . . . ?
C6 C11 C10 C12 180.000(4) . . . . ?
C6 C11 C10 C9 0.000(6) . . . . ?
C11 C15 C14 C16 180.000(3) . . . . ?
C11 C15 C14 C13 0.000(4) . . . . ?
C11 C6 C5 C4 0.000(7) . . . . ?
C11 C6 C7 C8 0.000(7) . . . . ?
C11 C10 C9 C8 0.000(6) . . . . ?
C2 C3 C4 C5 180.000(4) . . . . ?
C2 C3 C15 C11 180.000(3) . . . . ?
C2 C3 C15 C14 0.000(4) . . . . ?
C2 C1 C16 C14 0.000(3) . . . . ?
C14 C15 C11 C6 180.000(5) . . . . ?
C14 C15 C11 C10 0.000(4) . . . . ?
C12 C10 C9 C8 180.000(5) . . . . ?
C5 C6 C11 C15 0.000(5) . . . . ?
C5 C6 C11 C10 180.000(5) . . . . ?
C5 C6 C7 C8 180.000(6) . . . . ?
C16 C1 C2 C3 0.000(4) . . . . ?
C16 C14 C13 C12 180.000(3) . . . . ?
C10 C12 C13 C14 0.000(4) . . . . ?
C13 C14 C16 C1 180.000(3) . . . . ?
C13 C12 C10 C11 0.000(4) . . . . ?
C13 C12 C10 C9 180.000(5) . . . . ?
C9 C8 C7 C6 0.000(9) . . . . ?
C7 C6 C11 C15 180.000(5) . . . . ?
C7 C6 C11 C10 0.000(6) . . . . ?
C7 C6 C5 C4 180.000(6) . . . . ?
C7 C8 C9 C10 0.000(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_liszcui-bi          
;
PROBLEM:  Check Calcd Resid. Dens. 0.89A From I4 5.61 eA-3
RESPONSE: The crystals all showed strong diffuse scattering in theform
of diffuse Bragg peaks and scattering between them. As the modeldoes
not account for this type of disorder this is believe to be the source ofthe 
high electron density on the I/Cu.
;
_vrf_PLAT972_liszcui-bi          
;
PROBLEM: Check Calcd Resid. Dens. 0.75A From I4 -3.81 eA-3
RESPONSE: The crystals all showed strong diffuse scattering in theform
of diffuse Bragg peaks and scattering between them. As the modeldoes
not account for this type of disorder this is believe to be the source ofthe 
high electron density on the I/Cu.
;
_vrf_PLAT097_liszcui-bi          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 5.47 eA-3
RESPONSE: The crystals all showed strong diffuse scattering in theform
of diffuse Bragg peaks and scattering between them. As the modeldoes
not account for this type of disorder this is believe to be the source ofthe 
high electron density on the I/Cu.
;
_vrf_PLAT241_liszcui-bi          
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of Cu1 Check
RESPONSE: This problem can be attributed to the disorder of  Cu1. 
;
_vrf_PLAT342_liszcui-bi          
;
PROBLEM: Low Bond Precision on C-C Bonds 0.03108 Ang
RESPONSE: this problem results from the disorder of guest pyrene. Because
of the strong pi-pi interaction between the host molecule and pyrene,  
the pyrene molecule is disorder serious.
;
