# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1M293K
_database_code_depnum_ccdc_archive 'CCDC 1914081'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.02 svn.r3582 for OlexSys, GUI svn.r5725)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H48 Cu28 I16 N60)'
_chemical_formula_sum            'C18 H12 Cu7 I4 N15'
_chemical_formula_weight         1390.81
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'x-y, -y, -z'
8 '-x, -x+y, -z'
9 'y, x, -z'
10 '-y, -x, -z+1/2'
11 '-x+y, y, -z+1/2'
12 'x, x-y, -z+1/2'

_cell_length_a                   14.8073(6)
_cell_length_b                   14.8073(6)
_cell_length_c                   21.8280(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4144.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.288
_cell_measurement_theta_min      2.450
_exptl_absorpt_coefficient_mu    6.532
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0828 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.5998.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22224
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2278
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+58.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(7)
 0.15(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(Cu3A)=0.33333*(1-FVAR(2))
 Sof(Cu3)=0.33333*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.3333 0.6667 0.33733(6) 0.0193(3) Uani 1 d . . 3 S T P
I2 I 0.52704(5) 0.71127(5) 0.49245(3) 0.0186(2) Uani 1 d . . 1 . . .
Cu1 Cu 0.37843(11) 0.51593(11) 0.50046(6) 0.0230(3) Uani 1 d . . 1 . . .
Cu2 Cu 0.53440(10) 0.76818(12) 0.36745(6) 0.0227(3) Uani 1 d . . 1 . . .
Cu3 Cu 0.3333 0.6667 0.4588(2) 0.0225(13) Uani 0.566(9) d . 1 3 S T P
Cu3A Cu 0.3333 0.6667 0.5268(2) 0.0155(16) Uani 0.434(9) d . 2 3 S T P
C4 C 0.6158(8) 0.9931(9) 0.2695(5) 0.019(2) Uani 1 d . . 1 . U .
N4 N 0.5707(7) 0.9169(7) 0.3715(4) 0.0133(19) Uani 1 d . . 1 . U .
C6 C 0.6055(9) 0.9946(9) 0.3356(5) 0.021(2) Uani 1 d . . 1 . U .
C1 C 0.6467(10) 0.9930(11) 0.1445(5) 0.025(3) Uani 1 d . . 1 . U .
H1 H 0.6593 0.9931 0.1027 0.030 Uiso 1 calc . . 1 R . .
N1 N 0.6256(7) 1.0837(7) 0.3638(4) 0.018(2) Uani 1 d . . 1 . U .
C5 C 0.5836(9) 0.9111(9) 0.2339(5) 0.021(2) Uani 1 d . . 1 . U .
H5 H 0.5462 0.8472 0.2537 0.025 Uiso 1 calc . . 1 R . .
C2 C 0.6830(16) 1.0894(15) 0.1767(7) 0.056(5) Uani 1 d . . 1 . U .
H2 H 0.7202 1.1514 0.1551 0.067 Uiso 1 calc . . 1 R . .
C3 C 0.6658(12) 1.0944(12) 0.2369(6) 0.047(4) Uani 1 d . . 1 . U .
H3 H 0.6840 1.1570 0.2565 0.056 Uiso 1 calc . . 1 R . .
N2 N 0.5977(7) 1.0512(7) 0.4233(4) 0.019(2) Uani 1 d . . 1 . U .
N3 N 0.5653(7) 0.9528(7) 0.4271(4) 0.0147(19) Uani 1 d . . 1 . U .
N5 N 0.5958(8) 0.9049(8) 0.1743(4) 0.020(2) Uani 1 d . . 1 . . .


_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 2.6608(13) 3_665 ?
I1 Cu2 2.6609(14) . ?
I1 Cu2 2.6609(14) 5_565 ?
I1 Cu3 2.651(4) . ?
I2 Cu1 2.6219(16) . ?
I2 Cu1 2.6220(15) 3_665 ?
I2 Cu2 2.8417(15) . ?
I2 Cu3 2.7036(14) . ?
I2 Cu3A 2.7078(15) . ?
Cu1 I2 2.6220(15) 5_565 ?
Cu1 Cu3 2.7832(19) . ?
Cu1 Cu3A 2.6925(17) . ?
Cu1 N2 2.019(8) 8_656 ?
Cu1 N3 2.047(8) 5_565 ?
Cu2 N4 1.991(9) . ?
Cu2 N5 2.001(10) 12_565 ?
Cu3 I2 2.7036(14) 3_665 ?
Cu3 I2 2.7035(14) 5_565 ?
Cu3 Cu1 2.7832(19) 5_565 ?
Cu3 Cu1 2.7832(19) 3_665 ?
Cu3A I2 2.7078(15) 5_565 ?
Cu3A I2 2.7079(15) 3_665 ?
Cu3A Cu1 2.6926(17) 3_665 ?
Cu3A Cu1 2.6926(17) 5_565 ?
C4 C6 1.452(15) . ?
C4 C5 1.314(16) . ?
C4 C3 1.482(18) . ?
N4 C6 1.268(15) . ?
N4 N3 1.343(11) . ?
C6 N1 1.348(15) . ?
C1 C2 1.43(2) . ?
C1 N5 1.308(16) . ?
N1 N2 1.373(12) . ?
C5 N5 1.323(14) . ?
C2 C3 1.35(2) . ?
N2 Cu1 2.019(8) 8_666 ?
N2 N3 1.289(12) . ?
N3 Cu1 2.047(8) 3_665 ?
N5 Cu2 2.001(10) 12_565 ?

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 114.11(3) 5_565 . ?
Cu2 I1 Cu2 114.11(3) 3_665 . ?
Cu2 I1 Cu2 114.11(3) 3_665 5_565 ?
Cu3 I1 Cu2 75.70(4) . 5_565 ?
Cu3 I1 Cu2 75.70(4) . 3_665 ?
Cu3 I1 Cu2 75.70(4) . . ?
Cu1 I2 Cu1 120.63(6) . 3_665 ?
Cu1 I2 Cu2 106.12(5) . . ?
Cu1 I2 Cu2 78.49(4) 3_665 . ?
Cu1 I2 Cu3 62.99(4) . . ?
Cu1 I2 Cu3 62.99(4) 3_665 . ?
Cu1 I2 Cu3A 60.66(3) 3_665 . ?
Cu1 I2 Cu3A 60.66(3) . . ?
Cu3 I2 Cu2 71.95(9) . . ?
Cu3 I2 Cu3A 31.86(13) . . ?
Cu3A I2 Cu2 102.55(10) . . ?
I2 Cu1 I2 118.49(5) . 5_565 ?
I2 Cu1 Cu3 59.93(3) 5_565 . ?
I2 Cu1 Cu3 59.94(3) . . ?
I2 Cu1 Cu3A 61.24(4) 5_565 . ?
I2 Cu1 Cu3A 61.25(4) . . ?
Cu3A Cu1 Cu3 31.42(13) . . ?
N2 Cu1 I2 111.5(3) 8_656 5_565 ?
N2 Cu1 I2 108.5(3) 8_656 . ?
N2 Cu1 Cu3 143.5(3) 8_656 . ?
N2 Cu1 Cu3A 112.1(3) 8_656 . ?
N2 Cu1 N3 107.3(3) 8_656 5_565 ?
N3 Cu1 I2 109.3(3) 5_565 . ?
N3 Cu1 I2 101.0(3) 5_565 5_565 ?
N3 Cu1 Cu3 109.2(3) 5_565 . ?
N3 Cu1 Cu3A 140.4(3) 5_565 . ?
I1 Cu2 I2 101.75(5) . . ?
N4 Cu2 I1 104.0(3) . . ?
N4 Cu2 I2 103.6(2) . . ?
N4 Cu2 N5 134.8(4) . 12_565 ?
N5 Cu2 I1 105.3(3) 12_565 . ?
N5 Cu2 I2 103.2(3) 12_565 . ?
I1 Cu3 I2 105.77(9) . 3_665 ?
I1 Cu3 I2 105.77(9) . 5_565 ?
I1 Cu3 I2 105.78(9) . . ?
I1 Cu3 Cu1 109.08(9) . 5_565 ?
I1 Cu3 Cu1 109.08(9) . . ?
I1 Cu3 Cu1 109.08(9) . 3_665 ?
I2 Cu3 I2 112.90(8) 3_665 5_565 ?
I2 Cu3 I2 112.90(8) 3_665 . ?
I2 Cu3 I2 112.90(8) 5_565 . ?
I2 Cu3 Cu1 57.07(4) 3_665 5_565 ?
I2 Cu3 Cu1 57.07(4) . . ?
I2 Cu3 Cu1 145.15(17) 3_665 . ?
I2 Cu3 Cu1 57.07(4) 5_565 5_565 ?
I2 Cu3 Cu1 145.15(17) . 5_565 ?
I2 Cu3 Cu1 57.07(4) 5_565 . ?
I2 Cu3 Cu1 57.07(4) 3_665 3_665 ?
I2 Cu3 Cu1 145.15(17) 5_565 3_665 ?
I2 Cu3 Cu1 57.07(4) . 3_665 ?
Cu1 Cu3 Cu1 109.86(9) 3_665 . ?
Cu1 Cu3 Cu1 109.86(9) 5_565 3_665 ?
Cu1 Cu3 Cu1 109.86(9) 5_565 . ?
I2 Cu3A I2 112.63(9) 5_565 . ?
I2 Cu3A I2 112.63(9) 3_665 . ?
I2 Cu3A I2 112.63(9) 3_665 5_565 ?
Cu1 Cu3A I2 151.6(2) 3_665 5_565 ?
Cu1 Cu3A I2 58.09(4) 3_665 3_665 ?
Cu1 Cu3A I2 151.6(2) . 3_665 ?
Cu1 Cu3A I2 58.09(4) . 5_565 ?
Cu1 Cu3A I2 58.09(4) . . ?
Cu1 Cu3A I2 58.09(4) 5_565 3_665 ?
Cu1 Cu3A I2 58.09(4) 5_565 5_565 ?
Cu1 Cu3A I2 151.6(2) 5_565 . ?
Cu1 Cu3A I2 58.09(4) 3_665 . ?
Cu1 Cu3A Cu1 115.56(7) 5_565 3_665 ?
Cu1 Cu3A Cu1 115.56(7) 3_665 . ?
Cu1 Cu3A Cu1 115.56(7) 5_565 . ?
C6 C4 C3 117.7(10) . . ?
C5 C4 C6 127.6(11) . . ?
C5 C4 C3 114.7(10) . . ?
C6 N4 Cu2 137.5(7) . . ?
C6 N4 N3 106.1(9) . . ?
N3 N4 Cu2 116.2(6) . . ?
N4 C6 C4 126.7(10) . . ?
N4 C6 N1 113.3(10) . . ?
N1 C6 C4 119.7(11) . . ?
N5 C1 C2 119.4(10) . . ?
C6 N1 N2 102.1(9) . . ?
C4 C5 N5 130.3(11) . . ?
C3 C2 C1 123.2(16) . . ?
C2 C3 C4 115.2(14) . . ?
N1 N2 Cu1 129.1(7) . 8_666 ?
N3 N2 Cu1 120.6(6) . 8_666 ?
N3 N2 N1 109.5(8) . . ?
N4 N3 Cu1 125.4(7) . 3_665 ?
N2 N3 Cu1 123.7(7) . 3_665 ?
N2 N3 N4 109.0(8) . . ?
C1 N5 Cu2 122.5(7) . 12_565 ?
C1 N5 C5 116.8(10) . . ?
C5 N5 Cu2 120.7(8) . 12_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(7)
2 0.15(7)

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 1276 332 ' '
2 0.333 0.667 0.750 69 40 ' '
3 0.667 0.333 0.250 69 41 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_1P100K
_database_code_depnum_ccdc_archive 'CCDC 1914084'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.02 svn.r3582 for OlexSys, GUI svn.r5725)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H48 Cu28 I16 N60)'
_chemical_formula_sum            'C18 H12 Cu7 I4 N15'
_chemical_formula_weight         1390.81
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/2'
6 'x-y, x, z+1/2'
7 'y, x, -z'
8 'x-y, -y, -z'
9 '-x, -x+y, -z'
10 '-y, -x, -z+1/2'
11 '-x+y, y, -z+1/2'
12 'x, x-y, -z+1/2'

_cell_length_a                   14.7057(7)
_cell_length_b                   14.7057(7)
_cell_length_c                   21.8415(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4090.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.474
_cell_measurement_theta_min      2.457
_exptl_absorpt_coefficient_mu    6.619
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24572
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2707
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+29.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.72(7)
 0.28(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cu3A)=0.33333*(1-FVAR(2))
 Sof(Cu3)=0.33333*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.3333 0.6667 0.33666(5) 0.0246(2) Uani 1 d . . 3 S T P
I2 I 0.28931(5) 0.47179(5) 0.49200(3) 0.02545(18) Uani 1 d . . 1 . . .
Cu1 Cu 0.13843(9) 0.51610(10) 0.50004(5) 0.0291(3) Uani 1 d . . 1 . . .
Cu3 Cu 0.3333 0.6667 0.45839(10) 0.0242(7) Uani 0.876(8) d . 1 3 S T P
Cu3A Cu 0.3333 0.6667 0.5269(7) 0.022(5) Uani 0.124(8) d . 2 3 S T P
Cu2 Cu 0.23079(11) 0.46259(10) 0.36715(5) 0.0307(3) Uani 1 d . . 1 . . .
N3 N 0.0476(6) 0.4338(7) 0.4269(3) 0.0214(17) Uani 1 d . . 1 . U .
N2 N -0.0528(7) 0.4011(7) 0.4240(3) 0.030(2) Uani 1 d . . 1 . U .
N4 N 0.0812(7) 0.4300(7) 0.3711(3) 0.0212(17) Uani 1 d . . 1 . U .
C6 C 0.0020(10) 0.3920(9) 0.3356(5) 0.038(3) Uani 1 d . . 1 . . .
C4 C 0.0018(10) 0.3773(9) 0.2695(5) 0.036(2) Uani 1 d . . 1 . U .
N1 N -0.0871(8) 0.3723(8) 0.3652(4) 0.040(2) Uani 1 d . . 1 . U .
C5 C 0.0887(8) 0.4187(9) 0.2345(4) 0.030(2) Uani 1 d . . 1 . U .
H5 H 0.1522 0.4619 0.2541 0.036 Uiso 1 calc . . 1 R . .
C3 C -0.0967(11) 0.3318(11) 0.2366(6) 0.057(4) Uani 1 d . . 1 . U .
H3 H -0.1597 0.3112 0.2567 0.068 Uiso 1 calc . . 1 R . .
C1 C 0.0011(13) 0.3491(11) 0.1448(5) 0.047(3) Uani 1 d . . 1 . U .
H1 H 0.0007 0.3302 0.1041 0.056 Uiso 1 calc . . 1 R . .
N5 N 0.0931(7) 0.4036(8) 0.1738(4) 0.032(2) Uani 1 d . . 1 . . .
C2 C -0.0934(13) 0.3199(14) 0.1735(7) 0.061(4) Uani 1 d . . 1 . U .
H2 H -0.1549 0.2923 0.1507 0.073 Uiso 1 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3 2.659(2) . ?
I1 Cu2 2.6830(13) . ?
I1 Cu2 2.6831(13) 3_565 ?
I1 Cu2 2.6830(13) 2_665 ?
I2 Cu1 2.6049(15) 2_665 ?
I2 Cu1 2.6124(14) . ?
I2 Cu3 2.7047(9) . ?
I2 Cu3A 2.712(5) . ?
I2 Cu2 2.8423(14) . ?
Cu1 I2 2.6049(15) 3_565 ?
Cu1 Cu3 2.7567(14) . ?
Cu1 Cu3A 2.668(4) . ?
Cu1 N3 2.045(8) . ?
Cu1 N2 2.005(8) 9_556 ?
Cu3 I2 2.7047(9) 3_565 ?
Cu3 I2 2.7047(9) 2_665 ?
Cu3 Cu1 2.7566(14) 2_665 ?
Cu3 Cu1 2.7567(14) 3_565 ?
Cu3A I2 2.712(5) 2_665 ?
Cu3A I2 2.712(5) 3_565 ?
Cu3A Cu1 2.668(4) 3_565 ?
Cu3A Cu1 2.667(4) 2_665 ?
Cu2 N4 2.006(9) . ?
Cu2 N5 1.986(10) 11 ?
N3 N2 1.306(12) . ?
N3 N4 1.327(10) . ?
N2 Cu1 2.005(8) 9_556 ?
N2 N1 1.366(11) . ?
N4 C6 1.271(15) . ?
C6 C4 1.460(14) . ?
C6 N1 1.357(15) . ?
C4 C5 1.346(15) . ?
C4 C3 1.448(18) . ?
C5 H5 0.9300 . ?
C5 N5 1.351(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.391(19) . ?
C1 H1 0.9300 . ?
C1 N5 1.337(17) . ?
C1 C2 1.38(2) . ?
N5 Cu2 1.986(9) 11 ?
C2 H2 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
Cu3 I1 Cu2 75.63(3) . 3_565 ?
Cu3 I1 Cu2 75.63(3) . . ?
Cu3 I1 Cu2 75.63(3) . 2_665 ?
Cu2 I1 Cu2 114.05(3) 2_665 . ?
Cu2 I1 Cu2 114.05(3) 3_565 2_665 ?
Cu2 I1 Cu2 114.05(3) 3_565 . ?
Cu1 I2 Cu1 119.52(5) 2_665 . ?
Cu1 I2 Cu3 62.43(3) . . ?
Cu1 I2 Cu3 62.52(3) 2_665 . ?
Cu1 I2 Cu3A 60.09(4) . . ?
Cu1 I2 Cu3A 60.18(4) 2_665 . ?
Cu1 I2 Cu2 78.56(4) . . ?
Cu1 I2 Cu2 106.44(4) 2_665 . ?
Cu3 I2 Cu3A 32.1(3) . . ?
Cu3 I2 Cu2 72.33(5) . . ?
Cu3A I2 Cu2 103.1(3) . . ?
I2 Cu1 I2 119.58(5) 3_565 . ?
I2 Cu1 Cu3 60.51(3) 3_565 . ?
I2 Cu1 Cu3 60.43(3) . . ?
I2 Cu1 Cu3A 61.91(8) 3_565 . ?
I2 Cu1 Cu3A 61.82(8) . . ?
Cu3A Cu1 Cu3 32.0(3) . . ?
N3 Cu1 I2 109.1(2) . 3_565 ?
N3 Cu1 I2 100.6(2) . . ?
N3 Cu1 Cu3 109.1(2) . . ?
N3 Cu1 Cu3A 140.9(4) . . ?
N2 Cu1 I2 108.1(3) 9_556 3_565 ?
N2 Cu1 I2 111.1(3) 9_556 . ?
N2 Cu1 Cu3 143.4(3) 9_556 . ?
N2 Cu1 Cu3A 111.4(4) 9_556 . ?
N2 Cu1 N3 107.5(3) 9_556 . ?
I1 Cu3 I2 105.75(5) . 3_565 ?
I1 Cu3 I2 105.75(5) . . ?
I1 Cu3 I2 105.75(5) . 2_665 ?
I1 Cu3 Cu1 109.27(5) . 2_665 ?
I1 Cu3 Cu1 109.27(5) . . ?
I1 Cu3 Cu1 109.27(5) . 3_565 ?
I2 Cu3 I2 112.93(4) 2_665 . ?
I2 Cu3 I2 112.92(4) 3_565 2_665 ?
I2 Cu3 I2 112.93(4) 3_565 . ?
I2 Cu3 Cu1 144.99(10) . 3_565 ?
I2 Cu3 Cu1 56.96(3) 2_665 3_565 ?
I2 Cu3 Cu1 144.98(10) 3_565 2_665 ?
I2 Cu3 Cu1 56.97(3) 3_565 . ?
I2 Cu3 Cu1 57.14(3) 3_565 3_565 ?
I2 Cu3 Cu1 144.98(10) 2_665 . ?
I2 Cu3 Cu1 57.14(3) 2_665 2_665 ?
I2 Cu3 Cu1 56.97(3) . 2_665 ?
I2 Cu3 Cu1 57.14(3) . . ?
Cu1 Cu3 Cu1 109.67(5) 3_565 2_665 ?
Cu1 Cu3 Cu1 109.67(5) 3_565 . ?
Cu1 Cu3 Cu1 109.67(5) . 2_665 ?
I2 Cu3A I2 112.4(3) 2_665 . ?
I2 Cu3A I2 112.4(3) 3_565 2_665 ?
I2 Cu3A I2 112.4(3) 3_565 . ?
Cu1 Cu3A I2 57.91(10) 3_565 2_665 ?
Cu1 Cu3A I2 151.0(7) 3_565 . ?
Cu1 Cu3A I2 57.91(10) . 3_565 ?
Cu1 Cu3A I2 57.91(10) 2_665 . ?
Cu1 Cu3A I2 151.0(7) 2_665 3_565 ?
Cu1 Cu3A I2 58.09(10) 3_565 3_565 ?
Cu1 Cu3A I2 151.0(7) . 2_665 ?
Cu1 Cu3A I2 58.09(10) 2_665 2_665 ?
Cu1 Cu3A I2 58.09(10) . . ?
Cu1 Cu3A Cu1 115.3(2) . 2_665 ?
Cu1 Cu3A Cu1 115.3(2) 3_565 2_665 ?
Cu1 Cu3A Cu1 115.3(2) 3_565 . ?
I1 Cu2 I2 101.38(5) . . ?
N4 Cu2 I1 102.3(2) . . ?
N4 Cu2 I2 103.9(2) . . ?
N5 Cu2 I1 104.6(3) 11 . ?
N5 Cu2 I2 102.8(2) 11 . ?
N5 Cu2 N4 137.0(4) 11 . ?
N2 N3 Cu1 122.6(6) . . ?
N2 N3 N4 108.4(7) . . ?
N4 N3 Cu1 126.6(6) . . ?
N3 N2 Cu1 121.3(6) . 9_556 ?
N3 N2 N1 109.5(8) . . ?
N1 N2 Cu1 128.4(7) . 9_556 ?
N3 N4 Cu2 114.5(6) . . ?
C6 N4 Cu2 137.1(7) . . ?
C6 N4 N3 107.5(8) . . ?
N4 C6 C4 126.9(11) . . ?
N4 C6 N1 112.2(9) . . ?
N1 C6 C4 120.6(11) . . ?
C5 C4 C6 124.3(11) . . ?
C5 C4 C3 115.5(9) . . ?
C3 C4 C6 119.2(10) . . ?
C6 N1 N2 102.4(9) . . ?
C4 C5 H5 116.7 . . ?
C4 C5 N5 126.6(10) . . ?
N5 C5 H5 116.7 . . ?
C4 C3 H3 121.3 . . ?
C2 C3 C4 117.4(12) . . ?
C2 C3 H3 121.3 . . ?
N5 C1 H1 119.0 . . ?
N5 C1 C2 122.0(11) . . ?
C2 C1 H1 119.0 . . ?
C5 N5 Cu2 119.5(7) . 11 ?
C1 N5 Cu2 124.0(8) . 11 ?
C1 N5 C5 116.5(10) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.1(14) . . ?
C1 C2 H2 119.9 . . ?

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
I1 Cu2 N4 N3 -96.8(7) . . . . ?
I1 Cu2 N4 C6 95.4(11) . . . . ?
I2 Cu1 Cu3 I1 96.69(3) . . . . ?
I2 Cu1 Cu3 I1 -96.64(3) 3_565 . . . ?
I2 Cu1 Cu3 I2 -83.47(6) . . . 2_665 ?
I2 Cu1 Cu3 I2 -166.67(6) . . . 3_565 ?
I2 Cu1 Cu3 I2 83.20(6) 3_565 . . 2_665 ?
I2 Cu1 Cu3 I2 166.67(6) 3_565 . . . ?
I2 Cu1 Cu3 Cu1 23.11(6) 3_565 . . 3_565 ?
I2 Cu1 Cu3 Cu1 143.61(8) 3_565 . . 2_665 ?
I2 Cu1 Cu3 Cu1 -143.56(8) . . . 3_565 ?
I2 Cu1 Cu3 Cu1 -23.06(6) . . . 2_665 ?
I2 Cu1 Cu3A I2 -157.1(4) 3_565 . . . ?
I2 Cu1 Cu3A I2 78.71(19) . . . 2_665 ?
I2 Cu1 Cu3A I2 -78.35(18) 3_565 . . 2_665 ?
I2 Cu1 Cu3A I2 157.1(4) . . . 3_565 ?
I2 Cu1 Cu3A Cu1 -147.7(7) 3_565 . . 2_665 ?
I2 Cu1 Cu3A Cu1 -9.4(3) 3_565 . . 3_565 ?
I2 Cu1 Cu3A Cu1 9.4(3) . . . 2_665 ?
I2 Cu1 Cu3A Cu1 147.7(7) . . . 3_565 ?
I2 Cu1 N3 N2 -78.3(8) 3_565 . . . ?
I2 Cu1 N3 N2 155.1(7) . . . . ?
I2 Cu1 N3 N4 -44.6(8) . . . . ?
I2 Cu1 N3 N4 82.0(8) 3_565 . . . ?
I2 Cu2 N4 N3 8.4(7) . . . . ?
I2 Cu2 N4 C6 -159.4(11) . . . . ?
Cu1 I2 Cu1 I2 13.31(9) 2_665 . . 3_565 ?
Cu1 I2 Cu1 Cu3 26.65(8) 2_665 . . . ?
Cu1 I2 Cu1 Cu3A -10.0(4) 2_665 . . . ?
Cu1 I2 Cu1 N3 132.7(2) 2_665 . . . ?
Cu1 I2 Cu1 N2 -113.7(3) 2_665 . . 9_556 ?
Cu1 I2 Cu3 I1 103.04(4) 2_665 . . . ?
Cu1 I2 Cu3 I1 -103.07(4) . . . . ?
Cu1 I2 Cu3 I2 -141.78(9) 2_665 . . 3_565 ?
Cu1 I2 Cu3 I2 -12.14(5) 2_665 . . 2_665 ?
Cu1 I2 Cu3 I2 12.11(5) . . . 3_565 ?
Cu1 I2 Cu3 I2 141.76(9) . . . 2_665 ?
Cu1 I2 Cu3 Cu1 77.09(6) . . . 3_565 ?
Cu1 I2 Cu3 Cu1 153.90(8) . . . 2_665 ?
Cu1 I2 Cu3 Cu1 -153.90(8) 2_665 . . . ?
Cu1 I2 Cu3 Cu1 -76.80(6) 2_665 . . 3_565 ?
Cu1 I2 Cu3A I2 -149.0(6) . . . 2_665 ?
Cu1 I2 Cu3A I2 21.0(3) 2_665 . . 2_665 ?
Cu1 I2 Cu3A I2 -20.9(3) . . . 3_565 ?
Cu1 I2 Cu3A I2 149.1(6) 2_665 . . 3_565 ?
Cu1 I2 Cu3A Cu1 -85.2(2) . . . 3_565 ?
Cu1 I2 Cu3A Cu1 84.8(2) 2_665 . . 3_565 ?
Cu1 I2 Cu3A Cu1 -170.0(4) . . . 2_665 ?
Cu1 I2 Cu3A Cu1 170.0(4) 2_665 . . . ?
Cu1 I2 Cu2 I1 80.98(5) . . . . ?
Cu1 I2 Cu2 I1 -36.69(6) 2_665 . . . ?
Cu1 I2 Cu2 N4 -142.6(3) 2_665 . . . ?
Cu1 I2 Cu2 N4 -24.9(3) . . . . ?
Cu1 I2 Cu2 N5 -171.0(3) . . . 11 ?
Cu1 I2 Cu2 N5 71.3(3) 2_665 . . 11 ?
Cu1 N3 N2 Cu1 -24.1(11) . . . 9_556 ?
Cu1 N3 N2 N1 165.2(7) . . . . ?
Cu1 N3 N4 Cu2 23.6(10) . . . . ?
Cu1 N3 N4 C6 -165.1(8) . . . . ?
Cu1 N2 N1 C6 -170.3(8) 9_556 . . . ?
Cu3 I1 Cu2 I2 -16.53(3) . . . . ?
Cu3 I1 Cu2 N4 90.6(2) . . . . ?
Cu3 I1 Cu2 N5 -123.2(3) . . . 11 ?
Cu3 I2 Cu1 I2 -13.34(6) . . . 3_565 ?
Cu3 I2 Cu1 Cu3A -36.6(4) . . . . ?
Cu3 I2 Cu1 N3 106.0(2) . . . . ?
Cu3 I2 Cu1 N2 -140.4(3) . . . 9_556 ?
Cu3 I2 Cu3A I2 64.0(4) . . . 3_565 ?
Cu3 I2 Cu3A I2 -64.0(4) . . . 2_665 ?
Cu3 I2 Cu3A Cu1 -0.19(6) . . . 3_565 ?
Cu3 I2 Cu3A Cu1 -85.0(2) . . . 2_665 ?
Cu3 I2 Cu3A Cu1 85.0(2) . . . . ?
Cu3 I2 Cu2 I1 16.52(4) . . . . ?
Cu3 I2 Cu2 N4 -89.4(3) . . . . ?
Cu3 I2 Cu2 N5 124.6(3) . . . 11 ?
Cu3 Cu1 Cu3A I2 -78.52(18) . . . . ?
Cu3 Cu1 Cu3A I2 0.19(6) . . . 2_665 ?
Cu3 Cu1 Cu3A I2 78.54(18) . . . 3_565 ?
Cu3 Cu1 Cu3A Cu1 -69.1(5) . . . 2_665 ?
Cu3 Cu1 Cu3A Cu1 69.2(5) . . . 3_565 ?
Cu3 Cu1 N3 N2 -142.7(7) . . . . ?
Cu3 Cu1 N3 N4 17.6(9) . . . . ?
Cu3A I2 Cu1 I2 23.3(4) . . . 3_565 ?
Cu3A I2 Cu1 Cu3 36.6(4) . . . . ?
Cu3A I2 Cu1 N3 142.6(5) . . . . ?
Cu3A I2 Cu1 N2 -103.8(5) . . . 9_556 ?
Cu3A I2 Cu3 I1 180.0 . . . . ?
Cu3A I2 Cu3 I2 64.82(7) . . . 2_665 ?
Cu3A I2 Cu3 I2 -64.82(7) . . . 3_565 ?
Cu3A I2 Cu3 Cu1 -76.93(4) . . . . ?
Cu3A I2 Cu3 Cu1 0.16(5) . . . 3_565 ?
Cu3A I2 Cu3 Cu1 76.96(4) . . . 2_665 ?
Cu3A I2 Cu2 I1 25.68(11) . . . . ?
Cu3A I2 Cu2 N4 -80.2(3) . . . . ?
Cu3A I2 Cu2 N5 133.7(3) . . . 11 ?
Cu3A Cu1 Cu3 I1 180.0 . . . . ?
Cu3A Cu1 Cu3 I2 -83.36(3) . . . 3_565 ?
Cu3A Cu1 Cu3 I2 -0.16(5) . . . 2_665 ?
Cu3A Cu1 Cu3 I2 83.31(3) . . . . ?
Cu3A Cu1 Cu3 Cu1 -60.25(6) . . . 3_565 ?
Cu3A Cu1 Cu3 Cu1 60.25(6) . . . 2_665 ?
Cu3A Cu1 N3 N2 -147.0(6) . . . . ?
Cu3A Cu1 N3 N4 13.4(10) . . . . ?
Cu2 I1 Cu3 I2 137.73(4) . . . 2_665 ?
Cu2 I1 Cu3 I2 137.73(4) 3_565 . . . ?
Cu2 I1 Cu3 I2 -102.27(4) . . . 3_565 ?
Cu2 I1 Cu3 I2 -102.27(4) 3_565 . . 2_665 ?
Cu2 I1 Cu3 I2 -102.27(4) 2_665 . . . ?
Cu2 I1 Cu3 I2 17.73(4) . . . . ?
Cu2 I1 Cu3 I2 137.73(4) 2_665 . . 3_565 ?
Cu2 I1 Cu3 I2 17.73(4) 3_565 . . 3_565 ?
Cu2 I1 Cu3 I2 17.73(4) 2_665 . . 2_665 ?
Cu2 I1 Cu3 Cu1 77.63(5) 2_665 . . 3_565 ?
Cu2 I1 Cu3 Cu1 -162.37(5) 3_565 . . 2_665 ?
Cu2 I1 Cu3 Cu1 77.63(4) 3_565 . . . ?
Cu2 I1 Cu3 Cu1 -42.37(5) 3_565 . . 3_565 ?
Cu2 I1 Cu3 Cu1 -42.37(5) 2_665 . . 2_665 ?
Cu2 I1 Cu3 Cu1 -42.37(4) . . . . ?
Cu2 I1 Cu3 Cu1 -162.37(4) 2_665 . . . ?
Cu2 I1 Cu3 Cu1 -162.37(5) . . . 3_565 ?
Cu2 I1 Cu3 Cu1 77.63(5) . . . 2_665 ?
Cu2 I1 Cu2 I2 -83.26(5) 3_565 . . . ?
Cu2 I1 Cu2 I2 50.21(6) 2_665 . . . ?
Cu2 I1 Cu2 N4 157.4(2) 2_665 . . . ?
Cu2 I1 Cu2 N4 23.9(2) 3_565 . . . ?
Cu2 I1 Cu2 N5 -56.4(3) 2_665 . . 11 ?
Cu2 I1 Cu2 N5 170.1(3) 3_565 . . 11 ?
Cu2 I2 Cu1 I2 -89.23(5) . . . 3_565 ?
Cu2 I2 Cu1 Cu3 -75.89(6) . . . . ?
Cu2 I2 Cu1 Cu3A -112.5(4) . . . . ?
Cu2 I2 Cu1 N3 30.1(2) . . . . ?
Cu2 I2 Cu1 N2 143.7(3) . . . 9_556 ?
Cu2 I2 Cu3 I1 -16.99(3) . . . . ?
Cu2 I2 Cu3 I2 -132.17(8) . . . 2_665 ?
Cu2 I2 Cu3 I2 98.19(7) . . . 3_565 ?
Cu2 I2 Cu3 Cu1 163.17(6) . . . 3_565 ?
Cu2 I2 Cu3 Cu1 -120.03(5) . . . 2_665 ?
Cu2 I2 Cu3 Cu1 86.07(5) . . . . ?
Cu2 I2 Cu3A I2 47.4(5) . . . 3_565 ?
Cu2 I2 Cu3A I2 -80.7(4) . . . 2_665 ?
Cu2 I2 Cu3A Cu1 -101.63(17) . . . 2_665 ?
Cu2 I2 Cu3A Cu1 68.4(2) . . . . ?
Cu2 I2 Cu3A Cu1 -16.80(8) . . . 3_565 ?
Cu2 N4 C6 C4 -14(2) . . . . ?
Cu2 N4 C6 N1 170.6(8) . . . . ?
N3 Cu1 Cu3 I1 5.1(3) . . . . ?
N3 Cu1 Cu3 I2 -91.6(3) . . . . ?
N3 Cu1 Cu3 I2 101.7(3) . . . 3_565 ?
N3 Cu1 Cu3 I2 -175.1(2) . . . 2_665 ?
N3 Cu1 Cu3 Cu1 124.8(3) . . . 3_565 ?
N3 Cu1 Cu3 Cu1 -114.7(3) . . . 2_665 ?
N3 Cu1 Cu3A I2 86.1(4) . . . 3_565 ?
N3 Cu1 Cu3A I2 -70.9(5) . . . . ?
N3 Cu1 Cu3A I2 7.8(4) . . . 2_665 ?
N3 Cu1 Cu3A Cu1 76.7(6) . . . 3_565 ?
N3 Cu1 Cu3A Cu1 -61.6(7) . . . 2_665 ?
N3 N2 N1 C6 -0.4(12) . . . . ?
N3 N4 C6 C4 177.3(11) . . . . ?
N3 N4 C6 N1 2.3(13) . . . . ?
N2 Cu1 Cu3 I1 -177.4(5) 9_556 . . . ?
N2 Cu1 Cu3 I2 -80.7(5) 9_556 . . 3_565 ?
N2 Cu1 Cu3 I2 86.0(5) 9_556 . . . ?
N2 Cu1 Cu3 I2 2.5(5) 9_556 . . 2_665 ?
N2 Cu1 Cu3 Cu1 62.9(5) 9_556 . . 2_665 ?
N2 Cu1 Cu3 Cu1 -57.6(5) 9_556 . . 3_565 ?
N2 Cu1 Cu3A I2 103.2(3) 9_556 . . . ?
N2 Cu1 Cu3A I2 -178.1(3) 9_556 . . 2_665 ?
N2 Cu1 Cu3A I2 -99.8(3) 9_556 . . 3_565 ?
N2 Cu1 Cu3A Cu1 112.5(6) 9_556 . . 2_665 ?
N2 Cu1 Cu3A Cu1 -109.2(6) 9_556 . . 3_565 ?
N2 Cu1 N3 N2 38.8(7) 9_556 . . . ?
N2 Cu1 N3 N4 -160.9(8) 9_556 . . . ?
N2 N3 N4 Cu2 -173.8(7) . . . . ?
N2 N3 N4 C6 -2.5(12) . . . . ?
N4 N3 N2 Cu1 172.5(6) . . . 9_556 ?
N4 N3 N2 N1 1.7(12) . . . . ?
N4 C6 C4 C5 -12(2) . . . . ?
N4 C6 C4 C3 179.5(12) . . . . ?
N4 C6 N1 N2 -1.2(13) . . . . ?
C6 C4 C5 N5 176.9(12) . . . . ?
C6 C4 C3 C2 179.4(14) . . . . ?
C4 C6 N1 N2 -176.6(10) . . . . ?
C4 C5 N5 Cu2 -174.6(10) . . . 11 ?
C4 C5 N5 C1 5.8(18) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
N1 C6 C4 C5 162.6(12) . . . . ?
N1 C6 C4 C3 -5.9(18) . . . . ?
C5 C4 C3 C2 10.0(19) . . . . ?
C3 C4 C5 N5 -14.2(18) . . . . ?
N5 Cu2 N4 N3 135.3(7) 11 . . . ?
N5 Cu2 N4 C6 -32.4(13) 11 . . . ?
N5 C1 C2 C3 -10(2) . . . . ?
C2 C1 N5 Cu2 -172.4(12) . . . 11 ?
C2 C1 N5 C5 7.3(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.72(7)
2 0.28(7)

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 1248 214 ' '
2 0.333 0.667 0.750 61 23 ' '
3 0.667 0.333 0.250 61 23 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_1P293K
_database_code_depnum_ccdc_archive 'CCDC 1914082'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.02 svn.r3582 for OlexSys, GUI svn.r5725)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H48 Cu28 I16 N60)'
_chemical_formula_sum            'C18 H12 Cu7 I4 N15'
_chemical_formula_weight         1390.81
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/2'
6 'x-y, x, z+1/2'
7 'y, x, -z'
8 'x-y, -y, -z'
9 '-x, -x+y, -z'
10 '-y, -x, -z+1/2'
11 '-x+y, y, -z+1/2'
12 'x, x-y, -z+1/2'

_cell_length_a                   14.8107(5)
_cell_length_b                   14.8107(5)
_cell_length_c                   21.9159(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4163.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4224
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.224
_cell_measurement_theta_min      2.897
_exptl_absorpt_coefficient_mu    6.503
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27835
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2896
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+4.2815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Others
 Sof(Cu3A)=0.33333*(1-FVAR(2))
 Sof(Cu3)=0.33333*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I2 I -0.18124(3) 0.29283(3) 0.492524(18) 0.03942(12) Uani 1 d . . 1 . . .
I1 I 0.3333 0.6667 0.66359(3) 0.03914(17) Uani 1 d . . 3 S T P
Cu1 Cu -0.13720(6) 0.48856(6) 0.50057(3) 0.0438(2) Uani 1 d . . 1 . . .
Cu2 Cu 0.23179(7) 0.76833(7) 0.63288(3) 0.0482(2) Uani 1 d . . 1 . . .
Cu3 Cu 0.3333 0.6667 0.54251(9) 0.0521(6) Uani 0.836(5) d . 1 3 S T P
Cu3A Cu 0.3333 0.6667 0.4744(4) 0.047(3) Uani 0.164(5) d . 2 3 S T P
N3 N 0.0484(4) 0.6162(4) 0.5730(2) 0.0353(12) Uani 1 d . . 1 . . .
N4 N 0.0834(4) 0.6553(4) 0.6288(2) 0.0322(11) Uani 1 d . . 1 . . .
N2 N -0.0529(4) 0.5515(4) 0.57593(19) 0.0394(13) Uani 1 d . . 1 . . .
N5 N 0.0947(4) 0.6921(5) 0.8252(2) 0.0453(15) Uani 1 d . . 1 . . .
N1 N -0.0861(5) 0.5456(5) 0.6341(2) 0.0507(16) Uani 1 d . . 1 . . .
C5 C 0.0916(5) 0.6743(5) 0.7645(3) 0.0416(16) Uani 1 d . . 1 . U .
H5 H 0.1547 0.6977 0.7444 0.050 Uiso 1 calc . . 1 R . .
C4 C 0.0025(6) 0.6245(6) 0.7308(3) 0.0469(16) Uani 1 d . . 1 . U .
C6 C 0.0027(5) 0.6117(5) 0.6648(3) 0.0381(13) Uani 1 d . . 1 . . .
C1 C 0.0066(8) 0.6568(8) 0.8541(3) 0.069(2) Uani 1 d . . 1 . U .
H1 H 0.0076 0.6732 0.8951 0.082 Uiso 1 calc . . 1 R . .
C3 C -0.0918(7) 0.5806(8) 0.7630(4) 0.087(3) Uani 1 d . . 1 . U .
H3 H -0.1546 0.5426 0.7423 0.104 Uiso 1 calc . . 1 R . .
C2 C -0.0917(8) 0.5936(9) 0.8249(4) 0.086(3) Uani 1 d . . 1 . U .
H2 H -0.1534 0.5624 0.8471 0.103 Uiso 1 calc . . 1 R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.6317(9) 3_455 ?
I2 Cu1 2.6399(9) . ?
I2 Cu2 2.8728(9) 7_456 ?
I2 Cu3 2.7156(7) 7_456 ?
I2 Cu3A 2.704(3) 7_456 ?
I1 Cu2 2.6919(9) 3_565 ?
I1 Cu2 2.6920(9) 2_665 ?
I1 Cu2 2.6919(9) . ?
I1 Cu3 2.654(2) . ?
Cu1 I2 2.6317(9) 2_565 ?
Cu1 Cu3 2.8172(10) 7_456 ?
Cu1 Cu3A 2.710(2) 7_456 ?
Cu1 N3 2.041(5) 9_556 ?
Cu1 N2 1.998(4) . ?
Cu2 I2 2.8729(9) 7_566 ?
Cu2 N4 1.991(5) . ?
Cu2 N5 1.985(6) 10_666 ?
Cu3 I2 2.7156(7) 8_666 ?
Cu3 I2 2.7155(7) 9_556 ?
Cu3 I2 2.7155(7) 7_566 ?
Cu3 Cu1 2.8172(10) 9_556 ?
Cu3 Cu1 2.8173(10) 8_666 ?
Cu3 Cu1 2.8172(10) 7_566 ?
Cu3A I2 2.703(3) 7_566 ?
Cu3A I2 2.704(3) 9_556 ?
Cu3A I2 2.704(3) 8_666 ?
Cu3A Cu1 2.710(2) 9_556 ?
Cu3A Cu1 2.710(2) 8_666 ?
Cu3A Cu1 2.710(2) 7_566 ?
N3 Cu1 2.041(5) 9_556 ?
N3 N4 1.341(6) . ?
N3 N2 1.318(7) . ?
N4 C6 1.302(8) . ?
N2 N1 1.354(7) . ?
N5 Cu2 1.985(6) 10_666 ?
N5 C5 1.353(7) . ?
N5 C1 1.301(11) . ?
N1 C6 1.361(8) . ?
C5 C4 1.363(9) . ?
C4 C6 1.460(8) . ?
C4 C3 1.402(11) . ?
C1 C2 1.429(13) . ?
C3 C2 1.369(12) . ?

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 Cu1 121.41(3) 3_455 . ?
Cu1 I2 Cu2 77.93(3) 3_455 7_456 ?
Cu1 I2 Cu2 106.98(3) . 7_456 ?
Cu1 I2 Cu3 63.56(2) 3_455 7_456 ?
Cu1 I2 Cu3 63.46(2) . 7_456 ?
Cu1 I2 Cu3A 60.94(2) . 7_456 ?
Cu1 I2 Cu3A 61.04(2) 3_455 7_456 ?
Cu3 I2 Cu2 71.65(4) 7_456 7_456 ?
Cu3A I2 Cu2 102.22(19) 7_456 7_456 ?
Cu3A I2 Cu3 32.0(2) 7_456 7_456 ?
Cu2 I1 Cu2 113.967(18) 3_565 2_665 ?
Cu2 I1 Cu2 113.967(18) . 3_565 ?
Cu2 I1 Cu2 113.969(18) . 2_665 ?
Cu3 I1 Cu2 75.52(2) . . ?
Cu3 I1 Cu2 75.52(2) . 3_565 ?
Cu3 I1 Cu2 75.52(2) . 2_665 ?
I2 Cu1 I2 117.70(3) 2_565 . ?
I2 Cu1 Cu3 59.668(18) 2_565 7_456 ?
I2 Cu1 Cu3 59.580(18) . 7_456 ?
I2 Cu1 Cu3A 60.69(4) . 7_456 ?
I2 Cu1 Cu3A 60.79(4) 2_565 7_456 ?
Cu3A Cu1 Cu3 31.2(2) 7_456 7_456 ?
N3 Cu1 I2 101.91(15) 9_556 2_565 ?
N3 Cu1 I2 108.24(16) 9_556 . ?
N3 Cu1 Cu3 108.02(14) 9_556 7_456 ?
N3 Cu1 Cu3A 139.2(2) 9_556 7_456 ?
N2 Cu1 I2 108.73(17) . . ?
N2 Cu1 I2 111.47(16) . 2_565 ?
N2 Cu1 Cu3 143.76(17) . 7_456 ?
N2 Cu1 Cu3A 112.5(3) . 7_456 ?
N2 Cu1 N3 108.21(19) . 9_556 ?
I1 Cu2 I2 101.15(3) . 7_566 ?
N4 Cu2 I2 104.33(13) . 7_566 ?
N4 Cu2 I1 103.37(16) . . ?
N5 Cu2 I2 103.45(15) 10_666 7_566 ?
N5 Cu2 I1 105.41(18) 10_666 . ?
N5 Cu2 N4 134.8(2) 10_666 . ?
I2 Cu3 I2 112.34(3) 9_556 8_666 ?
I2 Cu3 I2 112.34(3) 7_566 9_556 ?
I2 Cu3 I2 112.34(3) 7_566 8_666 ?
I2 Cu3 Cu1 56.77(2) 7_566 9_556 ?
I2 Cu3 Cu1 144.00(8) 9_556 7_566 ?
I2 Cu3 Cu1 144.00(8) 7_566 8_666 ?
I2 Cu3 Cu1 56.96(2) 9_556 9_556 ?
I2 Cu3 Cu1 56.77(2) 8_666 7_566 ?
I2 Cu3 Cu1 56.96(2) 8_666 8_666 ?
I2 Cu3 Cu1 56.77(2) 9_556 8_666 ?
I2 Cu3 Cu1 56.96(2) 7_566 7_566 ?
I2 Cu3 Cu1 144.00(8) 8_666 9_556 ?
I1 Cu3 I2 106.42(4) . 7_566 ?
I1 Cu3 I2 106.42(4) . 8_666 ?
I1 Cu3 I2 106.42(4) . 9_556 ?
I1 Cu3 Cu1 109.58(4) . 9_556 ?
I1 Cu3 Cu1 109.58(4) . 8_666 ?
I1 Cu3 Cu1 109.58(4) . 7_566 ?
Cu1 Cu3 Cu1 109.36(4) 9_556 7_566 ?
Cu1 Cu3 Cu1 109.36(4) 9_556 8_666 ?
Cu1 Cu3 Cu1 109.36(4) 7_566 8_666 ?
I2 Cu3A I2 113.10(16) 7_566 9_556 ?
I2 Cu3A I2 113.10(16) 7_566 8_666 ?
I2 Cu3A I2 113.10(16) 9_556 8_666 ?
I2 Cu3A Cu1 58.17(6) 9_556 8_666 ?
I2 Cu3A Cu1 58.17(6) 8_666 7_566 ?
I2 Cu3A Cu1 152.8(4) 9_556 7_566 ?
I2 Cu3A Cu1 58.37(6) 9_556 9_556 ?
I2 Cu3A Cu1 152.8(4) 7_566 8_666 ?
I2 Cu3A Cu1 58.37(6) 7_566 7_566 ?
I2 Cu3A Cu1 58.37(6) 8_666 8_666 ?
I2 Cu3A Cu1 58.17(6) 7_566 9_556 ?
I2 Cu3A Cu1 152.8(4) 8_666 9_556 ?
Cu1 Cu3A Cu1 116.02(13) 7_566 8_666 ?
Cu1 Cu3A Cu1 116.02(13) 9_556 7_566 ?
Cu1 Cu3A Cu1 116.02(13) 9_556 8_666 ?
N4 N3 Cu1 126.5(4) . 9_556 ?
N2 N3 Cu1 123.3(4) . 9_556 ?
N2 N3 N4 108.9(4) . . ?
N3 N4 Cu2 115.4(4) . . ?
C6 N4 Cu2 138.1(4) . . ?
C6 N4 N3 106.1(5) . . ?
N3 N2 Cu1 121.2(4) . . ?
N3 N2 N1 109.7(5) . . ?
N1 N2 Cu1 128.8(4) . . ?
C5 N5 Cu2 119.4(4) . 10_666 ?
C1 N5 Cu2 122.6(5) . 10_666 ?
C1 N5 C5 118.0(6) . . ?
N2 N1 C6 103.2(5) . . ?
N5 C5 C4 124.7(6) . . ?
C5 C4 C6 123.0(6) . . ?
C5 C4 C3 116.6(6) . . ?
C3 C4 C6 120.4(7) . . ?
N4 C6 N1 112.1(5) . . ?
N4 C6 C4 126.6(6) . . ?
N1 C6 C4 121.2(6) . . ?
N5 C1 C2 122.3(6) . . ?
C2 C3 C4 120.2(8) . . ?
C3 C2 C1 117.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 1270 308 ' '
2 0.333 0.667 0.250 71 15 ' '
3 0.667 0.333 0.750 71 15 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_100K
_database_code_depnum_ccdc_archive 'CCDC 1914085'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.02 svn.r3582 for OlexSys, GUI svn.r5725)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H60 Cu28 I16 N64)'
_chemical_formula_sum            'C18 H15 Cu7 I4 N16'
_chemical_formula_weight         1407.91
_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 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z+1/2'
5 '-x, -x+y, -z+1/2'
6 'x-y, -y, -z+1/2'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-y, -x, z-1/2'
11 'x, x-y, z-1/2'
12 '-x+y, y, z-1/2'

_cell_length_a                   14.6710(9)
_cell_length_b                   14.6710(9)
_cell_length_c                   21.6350(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4032.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.471
_exptl_absorpt_coefficient_mu    6.716
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2599
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20905
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2255
_reflns_number_total             2372
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.137
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+41.6901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N6) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H1A(0.33333) H1B(0.33333) H1C(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C1(H1)
4.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.52638(4) 0.71131(4) 0.259101(18) 0.01738(17) Uani 1 d . . 1 . . .
I2 I 0.3333 0.6667 0.43007(3) 0.0214(2) Uani 1 d . . 3 S T P
Cu1 Cu 0.37892(7) 0.51533(7) 0.24824(4) 0.0188(2) Uani 1 d . . 1 . . .
Cu2 Cu 0.52583(8) 0.75993(7) 0.38173(4) 0.0208(2) Uani 1 d . . 1 . . .
Cu3 Cu 0.3333 0.6667 0.21675(6) 0.0185(4) Uani 1 d . . 3 S T P
N6 N 0.4359(5) 0.3476(5) 0.1207(2) 0.0170(12) Uani 1 d . . 1 . U .
N2 N 0.4385(5) 0.3898(5) 0.1761(2) 0.0165(12) Uani 1 d . . 1 . U .
N3 N 0.4038(5) 0.4564(5) 0.1714(2) 0.0159(12) Uani 1 d . . 1 . U .
N4 N 0.3779(5) 0.4612(5) 0.1124(3) 0.0204(13) Uani 1 d . . 1 . U .
N5 N 0.3150(5) 0.4048(5) -0.0784(3) 0.0191(13) Uani 1 d . . 1 . . .
C6 C 0.3989(6) 0.3931(5) 0.0825(3) 0.0159(14) Uani 1 d . . 1 . . .
C4 C 0.3833(7) 0.3740(6) 0.0153(3) 0.0231(17) Uani 1 d . . 1 . . .
C5 C 0.3394(6) 0.4235(6) -0.0180(3) 0.0217(16) Uani 1 d . . 1 . . .
H5 H 0.3263 0.4716 0.0022 0.026 Uiso 1 calc . . 1 R . .
C3 C 0.4105(9) 0.3092(7) -0.0163(3) 0.036(2) Uani 1 d . . 1 . . .
H3 H 0.4417 0.2759 0.0040 0.043 Uiso 1 calc . . 1 R . .
C2 C 0.3898(9) 0.2952(8) -0.0790(4) 0.043(2) Uani 1 d . . 1 . . .
H2 H 0.4102 0.2546 -0.1018 0.051 Uiso 1 calc . . 1 R . .
C1 C 0.3392(7) 0.3413(7) -0.1080(3) 0.0288(19) Uani 1 d . . 1 . . .
H1 H 0.3217 0.3271 -0.1495 0.035 Uiso 1 calc . . 1 R . .
N1 N 0.3333 0.6667 0.1220(5) 0.031(3) Uani 1 d . . 3 S TU P
H1A H 0.2723 0.6581 0.1083 0.037 Uiso 0.33 calc A -1 1 GR . .
H1B H 0.3419 0.6142 0.1083 0.037 Uiso 0.33 calc A -1 1 GR . .
H1C H 0.3858 0.7277 0.1083 0.037 Uiso 0.33 calc A -1 1 GR . .


_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 2.6043(10) . ?
I1 Cu1 2.6054(10) 2_665 ?
I1 Cu2 2.7484(9) . ?
I1 Cu3 2.7267(7) . ?
I2 Cu2 2.6602(10) 3_565 ?
I2 Cu2 2.6603(10) . ?
I2 Cu2 2.6603(10) 2_665 ?
Cu1 I1 2.6053(10) 3_565 ?
Cu1 Cu1 3.4671(18) 4 ?
Cu1 Cu2 3.4549(12) 3_565 ?
Cu1 Cu3 2.7067(10) . ?
Cu1 N2 2.037(6) 4 ?
Cu1 N3 1.990(6) . ?
Cu2 Cu1 3.4549(12) 2_665 ?
Cu2 N6 2.007(6) 5_665 ?
Cu2 N5 2.027(6) 10_666 ?
Cu3 I1 2.7267(7) 2_665 ?
Cu3 I1 2.7267(7) 3_565 ?
Cu3 Cu1 2.7067(10) 2_665 ?
Cu3 Cu1 2.7067(10) 3_565 ?
Cu3 N1 2.049(10) . ?
N6 Cu2 2.007(6) 5_655 ?
N6 N2 1.341(8) . ?
N6 C6 1.336(9) . ?
N2 Cu1 2.037(6) 4 ?
N2 N3 1.312(8) . ?
N3 N4 1.344(8) . ?
N4 C6 1.351(9) . ?
N5 Cu2 2.027(6) 10_665 ?
N5 C5 1.345(9) . ?
N5 C1 1.317(10) . ?
C6 C4 1.475(9) . ?
C4 C5 1.389(11) . ?
C4 C3 1.382(12) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.383(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.378(12) . ?
C1 H1 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?

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 121.13(4) . 2_665 ?
Cu1 I1 Cu2 80.33(3) 2_665 . ?
Cu1 I1 Cu2 105.37(3) . . ?
Cu1 I1 Cu3 60.97(2) . . ?
Cu1 I1 Cu3 60.96(2) 2_665 . ?
Cu3 I1 Cu2 104.43(4) . . ?
Cu2 I2 Cu2 105.56(3) 2_665 3_565 ?
Cu2 I2 Cu2 105.56(3) 3_565 . ?
Cu2 I2 Cu2 105.56(3) 2_665 . ?
I1 Cu1 I1 117.26(4) . 3_565 ?
I1 Cu1 Cu1 137.77(2) 3_565 4 ?
I1 Cu1 Cu1 103.57(2) . 4 ?
I1 Cu1 Cu2 51.64(2) 3_565 3_565 ?
I1 Cu1 Cu2 102.49(3) . 3_565 ?
I1 Cu1 Cu3 61.74(2) 3_565 . ?
I1 Cu1 Cu3 61.75(2) . . ?
Cu2 Cu1 Cu1 111.27(4) 3_565 4 ?
Cu3 Cu1 Cu1 158.39(3) . 4 ?
Cu3 Cu1 Cu2 88.35(4) . 3_565 ?
N2 Cu1 I1 106.65(17) 4 . ?
N2 Cu1 I1 100.13(17) 4 3_565 ?
N2 Cu1 Cu1 55.66(16) 4 4 ?
N2 Cu1 Cu2 56.18(16) 4 3_565 ?
N2 Cu1 Cu3 140.84(17) 4 . ?
N3 Cu1 I1 112.93(17) . 3_565 ?
N3 Cu1 I1 108.89(18) . . ?
N3 Cu1 Cu1 58.87(17) . 4 ?
N3 Cu1 Cu2 148.50(18) . 3_565 ?
N3 Cu1 Cu3 108.71(17) . . ?
N3 Cu1 N2 110.4(2) . 4 ?
I1 Cu2 Cu1 48.02(2) . 2_665 ?
I2 Cu2 I1 112.71(4) . . ?
I2 Cu2 Cu1 100.41(3) . 2_665 ?
N6 Cu2 I1 103.14(15) 5_665 . ?
N6 Cu2 I2 102.54(18) 5_665 . ?
N6 Cu2 Cu1 60.21(16) 5_665 2_665 ?
N6 Cu2 N5 132.5(2) 5_665 10_666 ?
N5 Cu2 I1 101.70(17) 10_666 . ?
N5 Cu2 I2 104.20(18) 10_666 . ?
N5 Cu2 Cu1 147.18(17) 10_666 2_665 ?
I1 Cu3 I1 109.31(3) 2_665 3_565 ?
I1 Cu3 I1 109.30(3) 2_665 . ?
I1 Cu3 I1 109.30(3) 3_565 . ?
Cu1 Cu3 I1 57.28(2) 2_665 2_665 ?
Cu1 Cu3 I1 57.31(2) 2_665 . ?
Cu1 Cu3 I1 57.28(2) 3_565 3_565 ?
Cu1 Cu3 I1 57.30(2) . 3_565 ?
Cu1 Cu3 I1 57.28(2) . . ?
Cu1 Cu3 I1 145.78(6) . 2_665 ?
Cu1 Cu3 I1 145.78(6) 3_565 . ?
Cu1 Cu3 I1 145.78(6) 2_665 3_565 ?
Cu1 Cu3 I1 57.31(2) 3_565 2_665 ?
Cu1 Cu3 Cu1 113.89(3) 3_565 . ?
Cu1 Cu3 Cu1 113.89(3) 3_565 2_665 ?
Cu1 Cu3 Cu1 113.89(3) 2_665 . ?
N1 Cu3 I1 109.64(3) . 3_565 ?
N1 Cu3 I1 109.64(3) . . ?
N1 Cu3 I1 109.64(3) . 2_665 ?
N1 Cu3 Cu1 104.58(3) . 2_665 ?
N1 Cu3 Cu1 104.58(3) . 3_565 ?
N1 Cu3 Cu1 104.58(3) . . ?
N2 N6 Cu2 116.8(4) . 5_655 ?
C6 N6 Cu2 138.6(5) . 5_655 ?
C6 N6 N2 104.4(6) . . ?
N6 N2 Cu1 124.9(5) . 4 ?
N3 N2 Cu1 123.8(4) . 4 ?
N3 N2 N6 110.0(5) . . ?
N2 N3 Cu1 118.9(4) . . ?
N2 N3 N4 109.8(5) . . ?
N4 N3 Cu1 130.7(5) . . ?
N3 N4 C6 103.9(6) . . ?
C5 N5 Cu2 117.9(5) . 10_665 ?
C1 N5 Cu2 123.6(5) . 10_665 ?
C1 N5 C5 118.5(7) . . ?
N6 C6 N4 111.8(6) . . ?
N6 C6 C4 125.3(6) . . ?
N4 C6 C4 122.8(6) . . ?
C5 C4 C6 118.8(7) . . ?
C3 C4 C6 123.2(7) . . ?
C3 C4 C5 118.1(6) . . ?
N5 C5 C4 123.0(7) . . ?
N5 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(8) . . ?
C2 C3 H3 121.0 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2 119.8 . . ?
N5 C1 C2 121.9(7) . . ?
N5 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
Cu3 N1 H1A 109.5 . . ?
Cu3 N1 H1B 109.5 . . ?
Cu3 N1 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
I1 Cu1 Cu3 I1 151.56(4) 3_565 . . . ?
I1 Cu1 Cu3 I1 -151.56(4) . . . 3_565 ?
I1 Cu1 Cu3 I1 75.80(4) 3_565 . . 2_665 ?
I1 Cu1 Cu3 I1 -75.76(4) . . . 2_665 ?
I1 Cu1 Cu3 Cu1 9.34(4) 3_565 . . 3_565 ?
I1 Cu1 Cu3 Cu1 -142.22(6) . . . 3_565 ?
I1 Cu1 Cu3 Cu1 -9.34(4) . . . 2_665 ?
I1 Cu1 Cu3 Cu1 142.22(6) 3_565 . . 2_665 ?
I1 Cu1 Cu3 N1 -104.22(2) 3_565 . . . ?
I1 Cu1 Cu3 N1 104.22(2) . . . . ?
I1 Cu1 N3 N2 106.9(5) . . . . ?
I1 Cu1 N3 N2 -121.0(5) 3_565 . . . ?
I1 Cu1 N3 N4 48.7(7) 3_565 . . . ?
I1 Cu1 N3 N4 -83.4(6) . . . . ?
Cu1 I1 Cu1 I1 -17.78(6) 2_665 . . 3_565 ?
Cu1 I1 Cu1 Cu1 173.320(14) 2_665 . . 4 ?
Cu1 I1 Cu1 Cu2 -70.85(5) 2_665 . . 3_565 ?
Cu1 I1 Cu1 Cu3 10.38(5) 2_665 . . . ?
Cu1 I1 Cu1 N2 -128.92(17) 2_665 . . 4 ?
Cu1 I1 Cu1 N3 111.98(18) 2_665 . . . ?
Cu1 I1 Cu2 I2 -36.29(4) . . . . ?
Cu1 I1 Cu2 I2 83.51(4) 2_665 . . . ?
Cu1 I1 Cu2 Cu1 -119.80(4) . . . 2_665 ?
Cu1 I1 Cu2 N6 -26.33(18) 2_665 . . 5_665 ?
Cu1 I1 Cu2 N6 -146.13(18) . . . 5_665 ?
Cu1 I1 Cu2 N5 74.71(19) . . . 10_666 ?
Cu1 I1 Cu2 N5 -165.49(19) 2_665 . . 10_666 ?
Cu1 I1 Cu3 I1 -144.71(5) 2_665 . . 3_565 ?
Cu1 I1 Cu3 I1 25.13(3) . . . 3_565 ?
Cu1 I1 Cu3 I1 -25.12(3) 2_665 . . 2_665 ?
Cu1 I1 Cu3 I1 144.72(5) . . . 2_665 ?
Cu1 I1 Cu3 Cu1 169.84(5) . . . 2_665 ?
Cu1 I1 Cu3 Cu1 -84.94(4) 2_665 . . 3_565 ?
Cu1 I1 Cu3 Cu1 -169.84(5) 2_665 . . . ?
Cu1 I1 Cu3 Cu1 84.90(4) . . . 3_565 ?
Cu1 I1 Cu3 N1 -95.07(3) . . . . ?
Cu1 I1 Cu3 N1 95.08(3) 2_665 . . . ?
Cu1 Cu1 Cu3 I1 -126.48(11) 4 . . 2_665 ?
Cu1 Cu1 Cu3 I1 157.71(11) 4 . . 3_565 ?
Cu1 Cu1 Cu3 I1 -50.72(11) 4 . . . ?
Cu1 Cu1 Cu3 Cu1 167.05(8) 4 . . 3_565 ?
Cu1 Cu1 Cu3 Cu1 -60.07(15) 4 . . 2_665 ?
Cu1 Cu1 Cu3 N1 53.49(11) 4 . . . ?
Cu1 Cu1 N3 N2 12.1(4) 4 . . . ?
Cu1 Cu1 N3 N4 -178.1(7) 4 . . . ?
Cu1 N2 N3 Cu1 -21.6(7) 4 . . . ?
Cu1 N2 N3 N4 166.6(5) 4 . . . ?
Cu1 N3 N4 C6 -170.2(5) . . . . ?
Cu2 I1 Cu1 I1 70.07(4) . . . 3_565 ?
Cu2 I1 Cu1 Cu1 -98.83(4) . . . 4 ?
Cu2 I1 Cu1 Cu2 17.00(4) . . . 3_565 ?
Cu2 I1 Cu1 Cu3 98.23(4) . . . . ?
Cu2 I1 Cu1 N2 -41.07(17) . . . 4 ?
Cu2 I1 Cu1 N3 -160.17(18) . . . . ?
Cu2 I1 Cu3 I1 44.93(4) . . . 2_665 ?
Cu2 I1 Cu3 I1 -74.67(4) . . . 3_565 ?
Cu2 I1 Cu3 Cu1 -14.90(5) . . . 3_565 ?
Cu2 I1 Cu3 Cu1 70.05(3) . . . 2_665 ?
Cu2 I1 Cu3 Cu1 -99.80(3) . . . . ?
Cu2 I1 Cu3 N1 165.13(2) . . . . ?
Cu2 I2 Cu2 I1 -72.18(3) 2_665 . . . ?
Cu2 I2 Cu2 I1 39.32(4) 3_565 . . . ?
Cu2 I2 Cu2 Cu1 88.00(2) 3_565 . . 2_665 ?
Cu2 I2 Cu2 Cu1 -23.50(4) 2_665 . . 2_665 ?
Cu2 I2 Cu2 N6 38.03(17) 2_665 . . 5_665 ?
Cu2 I2 Cu2 N6 149.53(16) 3_565 . . 5_665 ?
Cu2 I2 Cu2 N5 -70.12(18) 3_565 . . 10_666 ?
Cu2 I2 Cu2 N5 178.38(17) 2_665 . . 10_666 ?
Cu2 Cu1 Cu3 I1 105.14(3) 3_565 . . . ?
Cu2 Cu1 Cu3 I1 29.38(5) 3_565 . . 2_665 ?
Cu2 Cu1 Cu3 I1 -46.42(3) 3_565 . . 3_565 ?
Cu2 Cu1 Cu3 Cu1 -37.08(5) 3_565 . . 3_565 ?
Cu2 Cu1 Cu3 Cu1 95.80(5) 3_565 . . 2_665 ?
Cu2 Cu1 Cu3 N1 -150.643(19) 3_565 . . . ?
Cu2 Cu1 N3 N2 -67.8(6) 3_565 . . . ?
Cu2 Cu1 N3 N4 101.9(6) 3_565 . . . ?
Cu2 N6 N2 Cu1 18.0(7) 5_655 . . 4 ?
Cu2 N6 N2 N3 -175.0(4) 5_655 . . . ?
Cu2 N6 C6 N4 173.6(6) 5_655 . . . ?
Cu2 N6 C6 C4 -7.2(12) 5_655 . . . ?
Cu2 N5 C5 C4 174.9(6) 10_665 . . . ?
Cu2 N5 C1 C2 -179.7(7) 10_665 . . . ?
Cu3 I1 Cu1 I1 -28.16(4) . . . 3_565 ?
Cu3 I1 Cu1 Cu1 162.94(5) . . . 4 ?
Cu3 I1 Cu1 Cu2 -81.23(4) . . . 3_565 ?
Cu3 I1 Cu1 N2 -139.30(17) . . . 4 ?
Cu3 I1 Cu1 N3 101.60(18) . . . . ?
Cu3 I1 Cu2 I2 27.04(4) . . . . ?
Cu3 I1 Cu2 Cu1 -56.47(2) . . . 2_665 ?
Cu3 I1 Cu2 N6 -82.80(18) . . . 5_665 ?
Cu3 I1 Cu2 N5 138.03(18) . . . 10_666 ?
Cu3 Cu1 N3 N2 172.6(5) . . . . ?
Cu3 Cu1 N3 N4 -17.7(7) . . . . ?
N6 N2 N3 Cu1 171.1(4) . . . . ?
N6 N2 N3 N4 -0.6(8) . . . . ?
N6 C6 C4 C5 177.0(7) . . . . ?
N6 C6 C4 C3 -3.1(13) . . . . ?
N2 Cu1 Cu3 I1 81.7(3) 4 . . . ?
N2 Cu1 Cu3 I1 5.9(3) 4 . . 2_665 ?
N2 Cu1 Cu3 I1 -69.9(3) 4 . . 3_565 ?
N2 Cu1 Cu3 Cu1 72.3(3) 4 . . 2_665 ?
N2 Cu1 Cu3 Cu1 -60.5(3) 4 . . 3_565 ?
N2 Cu1 Cu3 N1 -174.1(3) 4 . . . ?
N2 Cu1 N3 N2 -9.8(5) 4 . . . ?
N2 Cu1 N3 N4 159.9(6) 4 . . . ?
N2 N6 C6 N4 -0.5(8) . . . . ?
N2 N6 C6 C4 178.7(7) . . . . ?
N2 N3 N4 C6 0.3(8) . . . . ?
N3 Cu1 Cu3 I1 -177.64(18) . . . 2_665 ?
N3 Cu1 Cu3 I1 106.55(19) . . . 3_565 ?
N3 Cu1 Cu3 I1 -101.89(19) . . . . ?
N3 Cu1 Cu3 Cu1 -111.23(19) . . . 2_665 ?
N3 Cu1 Cu3 Cu1 115.89(19) . . . 3_565 ?
N3 Cu1 Cu3 N1 2.33(19) . . . . ?
N3 N4 C6 N6 0.1(8) . . . . ?
N3 N4 C6 C4 -179.1(7) . . . . ?
N4 C6 C4 C5 -3.9(11) . . . . ?
N4 C6 C4 C3 176.0(9) . . . . ?
C6 N6 N2 Cu1 -166.4(5) . . . 4 ?
C6 N6 N2 N3 0.6(8) . . . . ?
C6 C4 C5 N5 -174.9(7) . . . . ?
C6 C4 C3 C2 178.5(9) . . . . ?
C4 C3 C2 C1 -2.9(16) . . . . ?
C5 N5 C1 C2 -1.0(13) . . . . ?
C5 C4 C3 C2 -1.6(14) . . . . ?
C3 C4 C5 N5 5.2(13) . . . . ?
C3 C2 C1 N5 4.4(16) . . . . ?
C1 N5 C5 C4 -3.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 1197 386 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_293K
_database_code_depnum_ccdc_archive 'CCDC 1914083'
loop_
_audit_author_name
_audit_author_address
'Wei-Ming Liao'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.02 svn.r3582 for OlexSys, GUI svn.r5725)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C72 H60 Cu28 I16 N64)'
_chemical_formula_sum            'C18 H15 Cu7 I4 N16'
_chemical_formula_weight         1407.84
_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'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, -z+1/2'
5 '-x, -x+y, -z+1/2'
6 'y, x, -z+1/2'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-x+y, y, z-1/2'
11 'x, x-y, z-1/2'
12 '-y, -x, z-1/2'

_cell_length_a                   14.7747(6)
_cell_length_b                   14.7747(6)
_cell_length_c                   21.6485(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4092.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.225
_cell_measurement_theta_min      3.014
_exptl_absorpt_coefficient_mu    6.618
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24000
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2353
_reflns_number_total             2690
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+1.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.02
3. Others
 Fixed Sof: H1A(0.33333) H1B(0.33333) H1C(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C5(H5), C6(H6)
4.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.81516(2) 0.29028(2) 0.241070(12) 0.03207(11) Uani 1 d . . 1 . . .
I2 I 0.6667 0.3333 0.06911(2) 0.03380(14) Uani 1 d . . 3 S T P
Cu1 Cu 0.86415(4) 0.48670(4) 0.25168(2) 0.03396(16) Uani 1 d . . 1 . . .
Cu2 Cu 0.76523(4) 0.23982(4) 0.11773(2) 0.03578(16) Uani 1 d . . 1 . . .
Cu3 Cu 0.6667 0.3333 0.28512(5) 0.0405(2) Uani 1 d . . 3 S T P
N5 N 0.6538(3) 0.0879(3) 0.12078(14) 0.0277(7) Uani 1 d . . 1 . . .
C7 C 0.6092(3) 0.0057(3) 0.08263(19) 0.0288(9) Uani 1 d . . 1 . . .
C9 C 0.6276(3) 0.0075(3) 0.01584(18) 0.0332(10) Uani 1 d . . 1 . U .
C12 C 0.6913(5) 0.0977(4) -0.0161(2) 0.0609(15) Uani 1 d . . 1 . U .
H12 H 0.7238 0.1619 0.0041 0.073 Uiso 1 calc . . 1 R . .
N3 N 0.6122(3) 0.0499(2) 0.17582(15) 0.0277(7) Uani 1 d . . 1 . . .
N4 N 0.5428(3) -0.0819(3) 0.11257(15) 0.0330(8) Uani 1 d . . 1 . . .
N8 N 0.5463(3) -0.0517(3) 0.17113(15) 0.0305(8) Uani 1 d . . 1 . . .
N1 N 0.6667 0.3333 0.3792(3) 0.054(2) Uani 1 d . . 3 S T P
H1A H 0.6096 0.3328 0.3929 0.064 Uiso 0.33 calc A -1 1 GR . .
H1B H 0.7232 0.3904 0.3929 0.064 Uiso 0.33 calc A -1 1 GR . .
H1C H 0.6672 0.2768 0.3929 0.064 Uiso 0.33 calc A -1 1 GR . .
C4 C 0.5791(3) -0.0842(3) -0.01730(19) 0.0311(9) Uani 1 d . . 1 . U .
H4 H 0.5322 -0.1449 0.0035 0.037 Uiso 1 calc . . 1 R . .
C5 C 0.6596(4) -0.0038(4) -0.1078(2) 0.0475(12) Uani 1 d . . 1 . U .
H5 H 0.6730 -0.0075 -0.1494 0.057 Uiso 1 calc . . 1 R . .
C6 C 0.7065(5) 0.0916(5) -0.0792(3) 0.0685(17) Uani 1 d . . 1 . U .
H6 H 0.7482 0.1521 -0.1017 0.082 Uiso 1 calc . . 1 R . .
N2 N 0.5950(3) -0.0919(3) -0.07763(16) 0.0328(8) Uani 1 d . . 1 . . .


_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 2.6199(6) 3_665 ?
I1 Cu1 2.6264(6) . ?
I1 Cu2 2.7712(6) . ?
I1 Cu3 2.7428(5) . ?
I2 Cu2 2.6738(6) 2_655 ?
I2 Cu2 2.6738(6) 3_665 ?
I2 Cu2 2.6738(6) . ?
Cu1 I1 2.6200(6) 2_655 ?
Cu1 Cu3 2.7497(6) . ?
Cu1 N3 2.035(3) 2_655 ?
Cu1 N8 2.005(3) 6_655 ?
Cu2 N5 2.014(3) . ?
Cu2 N2 2.024(4) 8_665 ?
Cu3 I1 2.7428(5) 2_655 ?
Cu3 I1 2.7428(5) 3_665 ?
Cu3 Cu1 2.7497(6) 2_655 ?
Cu3 Cu1 2.7497(6) 3_665 ?
Cu3 N1 2.037(7) . ?
N5 C7 1.339(5) . ?
N5 N3 1.330(4) . ?
C7 C9 1.469(6) . ?
C7 N4 1.337(5) . ?
C9 C12 1.373(7) . ?
C9 C4 1.377(6) . ?
C12 C6 1.395(7) . ?
N3 Cu1 2.035(3) 3_665 ?
N3 N8 1.322(4) . ?
N4 N8 1.337(5) . ?
N8 Cu1 2.005(3) 6_545 ?
C4 N2 1.342(5) . ?
C5 C6 1.370(8) . ?
C5 N2 1.338(6) . ?
N2 Cu2 2.024(4) 9_545 ?

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 122.27(2) 3_665 . ?
Cu1 I1 Cu2 105.709(19) . . ?
Cu1 I1 Cu2 79.808(17) 3_665 . ?
Cu1 I1 Cu3 61.644(13) 3_665 . ?
Cu1 I1 Cu3 61.565(12) . . ?
Cu3 I1 Cu2 105.14(2) . . ?
Cu2 I2 Cu2 105.519(17) . 2_655 ?
Cu2 I2 Cu2 105.519(17) . 3_665 ?
Cu2 I2 Cu2 105.518(17) 2_655 3_665 ?
I1 Cu1 I1 116.21(2) 2_655 . ?
I1 Cu1 Cu3 61.302(14) . . ?
I1 Cu1 Cu3 61.377(13) 2_655 . ?
N3 Cu1 I1 100.52(9) 2_655 2_655 ?
N3 Cu1 I1 106.74(10) 2_655 . ?
N3 Cu1 Cu3 141.17(10) 2_655 . ?
N8 Cu1 I1 109.01(11) 6_655 . ?
N8 Cu1 I1 113.23(10) 6_655 2_655 ?
N8 Cu1 Cu3 108.19(10) 6_655 . ?
N8 Cu1 N3 110.59(13) 6_655 2_655 ?
I2 Cu2 I1 112.38(2) . . ?
N5 Cu2 I1 103.15(9) . . ?
N5 Cu2 I2 103.64(10) . . ?
N5 Cu2 N2 131.53(14) . 8_665 ?
N2 Cu2 I1 101.72(10) 8_665 . ?
N2 Cu2 I2 104.27(11) 8_665 . ?
I1 Cu3 I1 108.58(2) . 3_665 ?
I1 Cu3 I1 108.58(2) . 2_655 ?
I1 Cu3 I1 108.58(2) 3_665 2_655 ?
I1 Cu3 Cu1 144.39(4) 2_655 3_665 ?
I1 Cu3 Cu1 56.979(14) . 3_665 ?
I1 Cu3 Cu1 56.979(14) 3_665 2_655 ?
I1 Cu3 Cu1 57.132(14) 2_655 2_655 ?
I1 Cu3 Cu1 144.39(4) . 2_655 ?
I1 Cu3 Cu1 57.133(14) . . ?
I1 Cu3 Cu1 57.134(14) 3_665 3_665 ?
I1 Cu3 Cu1 144.39(4) 3_665 . ?
I1 Cu3 Cu1 56.981(14) 2_655 . ?
Cu1 Cu3 Cu1 113.328(19) . 3_665 ?
Cu1 Cu3 Cu1 113.329(19) . 2_655 ?
Cu1 Cu3 Cu1 113.328(19) 3_665 2_655 ?
N1 Cu3 I1 110.35(2) . 3_665 ?
N1 Cu3 I1 110.35(2) . . ?
N1 Cu3 I1 110.35(2) . 2_655 ?
N1 Cu3 Cu1 105.27(2) . 2_655 ?
N1 Cu3 Cu1 105.27(2) . 3_665 ?
N1 Cu3 Cu1 105.27(2) . . ?
C7 N5 Cu2 138.5(3) . . ?
N3 N5 Cu2 116.6(2) . . ?
N3 N5 C7 104.8(3) . . ?
N5 C7 C9 126.0(4) . . ?
N4 C7 N5 111.7(4) . . ?
N4 C7 C9 122.3(4) . . ?
C12 C9 C7 122.9(4) . . ?
C12 C9 C4 117.5(4) . . ?
C4 C9 C7 119.6(4) . . ?
C9 C12 C6 119.0(5) . . ?
N5 N3 Cu1 125.8(2) . 3_665 ?
N8 N3 Cu1 123.6(2) . 3_665 ?
N8 N3 N5 109.5(3) . . ?
N8 N4 C7 104.4(3) . . ?
N3 N8 Cu1 119.1(3) . 6_545 ?
N3 N8 N4 109.6(3) . . ?
N4 N8 Cu1 130.6(3) . 6_545 ?
N2 C4 C9 124.3(4) . . ?
N2 C5 C6 121.9(4) . . ?
C5 C6 C12 119.7(5) . . ?
C4 N2 Cu2 119.1(3) . 9_545 ?
C5 N2 Cu2 123.3(3) . 9_545 ?
C5 N2 C4 117.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version = 260918)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 1213 265 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
