# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xn_a
_database_code_depnum_ccdc_archive 'CCDC 2260238'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu6 I8, C12 H11 N, C12 H12 N'
_chemical_formula_sum            'C24 H23 Cu6 I8 N2'
_chemical_formula_weight         1735.88
_chemical_absolute_configuration ?
_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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.3825(4)
_cell_length_b                   14.7650(5)
_cell_length_c                   17.2330(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3659.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.374
_exptl_absorpt_coefficient_mu    10.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1179 before and 0.0740 after correction. The Ratio of minimum to maximum transmission is 0.6396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5594
_reflns_number_total             6436
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.00047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.028
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.01(5)
 -0.01(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Rigid bond restraints
 C6, C3, C2, C4, C1, C5, N1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C14, N2, C17, C13, C16, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C20, C18, C19, C15, C24, C16, C14, C23, C21, C17, C13, C22, N2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C3, C12, C7, C11, C6, C8, C10, C9, C2, C4, C1, C5, N1
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C12 \\sim C7 \\sim C11 \\sim C8 \\sim C10 \\sim C3 \\sim C9 \\sim C2
\\sim C4 \\sim C1 \\sim C5 \\sim N1: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C22 \\sim C18 \\sim C19 \\sim C15 \\sim C24 \\sim C20 \\sim C16 \\sim C14 \\sim
C23 \\sim C21 \\sim C17 \\sim C13 \\sim N2: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C11(H11), C9(H9), C22(H22), C23(H23), C24(H24), C20(H20),
 C21(H21), N2(H2), C17(H17), C16(H16), C14(H14), C13(H13), C2(H2A), C1(H1),
 N1(H1A), C5(H5), C4(H4)
5.c Fitted hexagon refined as free rotating group:
 C22(C23,C24,C19,C20,C21), N2(C17,C16,C15,C14,C13), C2(C1,N1,C5,C4,C3)
;
_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
I3 I 0.51378(6) 0.10944(5) 0.47073(5) 0.0356(2) Uani 1 1 d . . . . .
I7 I 0.50280(6) 0.40241(5) 0.47778(5) 0.0348(2) Uani 1 1 d . . . . .
I6 I 0.63833(5) 0.27020(6) 0.27917(6) 0.0358(2) Uani 1 1 d . . . . .
I8 I 0.34046(5) 0.28434(6) 0.27640(6) 0.0368(2) Uani 1 1 d . . . . .
I5 I 0.76358(6) 0.26541(6) 0.50174(6) 0.0397(2) Uani 1 1 d . . . . .
I4 I 0.74107(7) -0.02025(6) 0.60274(6) 0.0429(3) Uani 1 1 d . . . . .
I1 I 0.48946(6) 0.02258(6) 0.24541(5) 0.0447(3) Uani 1 1 d . . . . .
Cu5 Cu 0.60132(11) 0.25974(12) 0.43164(11) 0.0455(5) Uani 1 1 d . . . . .
Cu6 Cu 0.49301(12) 0.36284(12) 0.32591(10) 0.0458(5) Uani 1 1 d . . . . .
Cu4 Cu 0.83611(12) 0.13201(12) 0.58420(12) 0.0474(5) Uani 1 1 d . . . . .
Cu2 Cu 0.61051(12) 0.10644(12) 0.33642(12) 0.0485(5) Uani 1 1 d . . . . .
Cu3 Cu 0.69622(12) 0.09902(13) 0.48620(12) 0.0516(5) Uani 1 1 d . . . . .
Cu1 Cu 0.66693(12) -0.03233(13) 0.22958(12) 0.0549(5) Uani 1 1 d . . . . .
C12 C 1.0332(11) 0.7000(9) 0.4585(9) 0.052(4) Uani 1 1 d . U . . .
H12 H 1.0388 0.6746 0.4094 0.062 Uiso 1 1 calc R . . . .
C6 C 1.0053(13) 0.8557(10) 0.4039(8) 0.067(4) Uani 1 1 d . U . . .
H6A H 1.0549 0.8999 0.4090 0.081 Uiso 1 1 calc R . . . .
H6B H 0.9471 0.8880 0.4107 0.081 Uiso 1 1 calc R . . . .
C8 C 1.0048(9) 0.8233(8) 0.5438(8) 0.039(3) Uani 1 1 d . U . . .
H8 H 0.9901 0.8837 0.5531 0.046 Uiso 1 1 calc R . . . .
C7 C 1.0143(10) 0.7909(8) 0.4684(8) 0.040(3) Uani 1 1 d . U . . .
C18 C 0.7711(10) 0.5019(10) 0.3720(9) 0.054(4) Uani 1 1 d . U . . .
H18A H 0.7845 0.4432 0.3948 0.065 Uiso 1 1 calc R . . . .
H18B H 0.7087 0.4997 0.3507 0.065 Uiso 1 1 calc R . . . .
C10 C 1.0358(9) 0.6792(9) 0.5944(8) 0.036(3) Uani 1 1 d . U . . .
C11 C 1.0434(11) 0.6484(9) 0.5251(11) 0.059(4) Uani 1 1 d . U . . .
H11 H 1.0567 0.5872 0.5191 0.071 Uiso 1 1 calc R . . . .
C9 C 1.0176(9) 0.7638(10) 0.6043(8) 0.049(3) Uani 1 1 d . U . . .
H9 H 1.0128 0.7858 0.6548 0.058 Uiso 1 1 calc R . . . .
C22 C 0.7835(6) 0.7055(6) 0.5494(5) 0.062(4) Uani 1 1 d . U . . .
H22 H 0.7862 0.7496 0.5879 0.075 Uiso 1 1 calc R . . . .
C23 C 0.7940(6) 0.6147(7) 0.5687(4) 0.060(4) Uani 1 1 d G U . . .
H23 H 0.8037 0.5980 0.6201 0.071 Uiso 1 1 calc R . . . .
C24 C 0.7900(6) 0.5488(5) 0.5112(6) 0.053(4) Uani 1 1 d G U . . .
H24 H 0.7970 0.4881 0.5241 0.063 Uiso 1 1 calc R . . . .
C19 C 0.7755(6) 0.5738(6) 0.4344(5) 0.042(3) Uani 1 1 d G U . . .
C20 C 0.7650(6) 0.6646(6) 0.4151(4) 0.051(4) Uani 1 1 d G U . . .
H20 H 0.7553 0.6813 0.3637 0.061 Uiso 1 1 calc R . . . .
C21 C 0.7691(6) 0.7305(5) 0.4726(6) 0.057(4) Uani 1 1 d G U . . .
H21 H 0.7621 0.7913 0.4596 0.068 Uiso 1 1 calc R . . . .
N2 N 0.9663(7) 0.5609(6) 0.1923(5) 0.066(4) Uani 1 1 d . U . . .
H2 H 1.0058 0.5736 0.1564 0.080 Uiso 1 1 calc R . . . .
C17 C 0.8715(8) 0.5688(6) 0.1778(4) 0.066(4) Uani 1 1 d G U . . .
H17 H 0.8509 0.5878 0.1293 0.080 Uiso 1 1 calc R . . . .
C16 C 0.8077(5) 0.5483(6) 0.2357(6) 0.058(4) Uani 1 1 d G U . . .
H16 H 0.7443 0.5536 0.2260 0.070 Uiso 1 1 calc R . . . .
C15 C 0.8386(6) 0.5199(6) 0.3082(5) 0.041(3) Uani 1 1 d G U . . .
C14 C 0.9333(7) 0.5120(6) 0.3227(5) 0.056(4) Uani 1 1 d G U . . .
H14 H 0.9540 0.4930 0.3711 0.068 Uiso 1 1 calc R . . . .
C13 C 0.9971(5) 0.5325(6) 0.2647(6) 0.065(4) Uani 1 1 d G U . . .
H13 H 1.0605 0.5272 0.2744 0.078 Uiso 1 1 calc R . . . .
C2 C 1.0926(5) 0.7962(6) 0.2893(5) 0.054(4) Uani 1 1 d . U . . .
H2A H 1.1463 0.7972 0.3194 0.065 Uiso 1 1 calc R . . . .
C1 C 1.0975(5) 0.7710(6) 0.2117(5) 0.053(4) Uani 1 1 d G U . . .
H1 H 1.1544 0.7551 0.1899 0.064 Uiso 1 1 calc R . . . .
N1 N 1.0174(7) 0.7695(6) 0.1666(4) 0.071(4) Uani 1 1 d G U . . .
H1A H 1.0204 0.7539 0.1186 0.085 Uiso 1 1 calc R . . . .
C5 C 0.9324(5) 0.7933(6) 0.1991(5) 0.047(4) Uani 1 1 d G U . . .
H5 H 0.8788 0.7923 0.1689 0.057 Uiso 1 1 calc R . . . .
C4 C 0.9275(5) 0.8185(6) 0.2767(6) 0.047(3) Uani 1 1 d G U . . .
H4 H 0.8706 0.8344 0.2985 0.056 Uiso 1 1 calc R . . . .
C3 C 1.0076(7) 0.8200(6) 0.3218(4) 0.046(3) Uani 1 1 d G U . . .
I2 I 0.76676(6) 0.01489(7) 0.35681(6) 0.0421(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu5 2.639(2) . ?
I3 Cu2 2.701(2) . ?
I3 Cu3 2.6419(19) . ?
I7 Cu5 2.6603(19) . ?
I7 Cu6 2.6854(19) . ?
I7 Cu4 2.673(2) 4_456 ?
I6 Cu5 2.685(2) . ?
I6 Cu6 2.6246(19) . ?
I6 Cu2 2.642(2) . ?
I8 Cu6 2.6240(19) . ?
I8 Cu4 2.702(2) 4_456 ?
I8 Cu1 2.711(2) 3_655 ?
I5 Cu5 2.6291(18) . ?
I5 Cu4 2.643(2) . ?
I5 Cu3 2.654(2) . ?
I4 Cu4 2.650(2) . ?
I4 Cu3 2.748(2) . ?
I4 Cu1 2.671(2) 2_655 ?
I1 Cu6 2.6715(19) 3_645 ?
I1 Cu2 2.650(2) . ?
I1 Cu1 2.692(2) . ?
Cu6 I1 2.6715(19) 3_655 ?
Cu6 Cu4 2.738(2) 4_456 ?
Cu6 Cu1 2.933(3) 3_655 ?
Cu4 I7 2.673(2) 4_556 ?
Cu4 I8 2.702(2) 4_556 ?
Cu4 Cu6 2.738(2) 4_556 ?
Cu4 Cu1 2.906(3) 2_655 ?
Cu2 I2 2.6458(19) . ?
Cu3 I2 2.747(2) . ?
Cu1 I8 2.711(2) 3_645 ?
Cu1 I4 2.671(2) 2_654 ?
Cu1 Cu6 2.933(3) 3_645 ?
Cu1 Cu4 2.906(3) 2_654 ?
Cu1 I2 2.712(2) . ?
C12 C7 1.379(17) . ?
C12 C11 1.38(2) . ?
C6 C7 1.472(18) . ?
C6 C3 1.511(16) . ?
C8 C7 1.392(18) . ?
C8 C9 1.375(18) . ?
C18 C19 1.512(15) . ?
C18 C15 1.491(15) . ?
C10 C11 1.28(2) . ?
C10 C9 1.288(18) . ?
C22 C23 1.3900 . ?
C22 C21 1.3900 . ?
C23 C24 1.3900 . ?
C24 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
N2 C17 1.3900 . ?
N2 C13 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?

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
Cu5 I3 Cu2 63.21(6) . . ?
Cu5 I3 Cu3 66.48(6) . . ?
Cu3 I3 Cu2 64.78(6) . . ?
Cu5 I7 Cu6 64.18(6) . . ?
Cu5 I7 Cu4 101.99(6) . 4_456 ?
Cu4 I7 Cu6 61.46(6) 4_456 . ?
Cu6 I6 Cu5 64.65(6) . . ?
Cu6 I6 Cu2 103.99(6) . . ?
Cu2 I6 Cu5 63.38(6) . . ?
Cu6 I8 Cu4 61.86(6) . 4_456 ?
Cu6 I8 Cu1 66.68(6) . 3_655 ?
Cu4 I8 Cu1 64.94(6) 4_456 3_655 ?
Cu5 I5 Cu4 125.00(7) . . ?
Cu5 I5 Cu3 66.43(6) . . ?
Cu4 I5 Cu3 60.57(6) . . ?
Cu4 I4 Cu3 59.29(6) . . ?
Cu4 I4 Cu1 66.21(6) . 2_655 ?
Cu1 I4 Cu3 121.89(7) 2_655 . ?
Cu6 I1 Cu1 66.30(6) 3_645 . ?
Cu2 I1 Cu6 128.52(6) . 3_645 ?
Cu2 I1 Cu1 65.03(6) . . ?
I3 Cu5 I7 109.60(7) . . ?
I3 Cu5 I6 113.12(7) . . ?
I7 Cu5 I6 110.64(7) . . ?
I5 Cu5 I3 109.45(7) . . ?
I5 Cu5 I7 108.07(7) . . ?
I5 Cu5 I6 105.77(6) . . ?
I7 Cu6 Cu4 59.06(6) . 4_456 ?
I7 Cu6 Cu1 104.13(7) . 3_655 ?
I6 Cu6 I7 111.76(7) . . ?
I6 Cu6 I1 104.11(7) . 3_655 ?
I6 Cu6 Cu4 147.60(8) . 4_456 ?
I6 Cu6 Cu1 143.09(8) . 3_655 ?
I8 Cu6 I7 117.18(7) . . ?
I8 Cu6 I6 109.63(7) . . ?
I8 Cu6 I1 108.62(7) . 3_655 ?
I8 Cu6 Cu4 60.47(6) . 4_456 ?
I8 Cu6 Cu1 58.08(5) . 3_655 ?
I1 Cu6 I7 104.56(7) 3_655 . ?
I1 Cu6 Cu4 108.27(7) 3_655 4_456 ?
I1 Cu6 Cu1 57.19(5) 3_655 3_655 ?
Cu4 Cu6 Cu1 61.54(7) 4_456 3_655 ?
I7 Cu4 I8 114.92(7) 4_556 4_556 ?
I7 Cu4 Cu6 59.49(6) 4_556 4_556 ?
I7 Cu4 Cu1 105.17(7) 4_556 2_655 ?
I8 Cu4 Cu6 57.67(6) 4_556 4_556 ?
I8 Cu4 Cu1 57.68(6) 4_556 2_655 ?
I5 Cu4 I7 106.30(7) . 4_556 ?
I5 Cu4 I8 98.42(7) . 4_556 ?
I5 Cu4 I4 119.56(7) . . ?
I5 Cu4 Cu6 127.49(8) . 4_556 ?
I5 Cu4 Cu1 146.61(9) . 2_655 ?
I4 Cu4 I7 110.45(7) . 4_556 ?
I4 Cu4 I8 107.01(7) . 4_556 ?
I4 Cu4 Cu6 112.36(8) . 4_556 ?
I4 Cu4 Cu1 57.23(6) . 2_655 ?
Cu6 Cu4 Cu1 62.53(6) 4_556 2_655 ?
I6 Cu2 I3 112.52(7) . . ?
I6 Cu2 I1 107.82(7) . . ?
I6 Cu2 I2 112.86(7) . . ?
I1 Cu2 I3 100.16(6) . . ?
I2 Cu2 I3 109.40(7) . . ?
I2 Cu2 I1 113.44(7) . . ?
I3 Cu3 I5 108.59(7) . . ?
I3 Cu3 I4 110.14(7) . . ?
I3 Cu3 I2 108.13(7) . . ?
I5 Cu3 I4 115.71(7) . . ?
I5 Cu3 I2 111.44(7) . . ?
I2 Cu3 I4 102.52(7) . . ?
I8 Cu1 Cu6 55.24(5) 3_645 3_645 ?
I8 Cu1 Cu4 57.38(6) 3_645 2_654 ?
I8 Cu1 I2 107.95(8) 3_645 . ?
I4 Cu1 I8 106.18(7) 2_654 3_645 ?
I4 Cu1 I1 117.72(8) 2_654 . ?
I4 Cu1 Cu6 105.97(8) 2_654 3_645 ?
I4 Cu1 Cu4 56.56(6) 2_654 2_654 ?
I4 Cu1 I2 108.95(7) 2_654 . ?
I1 Cu1 I8 105.51(7) . 3_645 ?
I1 Cu1 Cu6 56.52(5) . 3_645 ?
I1 Cu1 Cu4 103.04(8) . 2_654 ?
I1 Cu1 I2 110.04(8) . . ?
Cu4 Cu1 Cu6 55.93(6) 2_654 3_645 ?
I2 Cu1 Cu6 144.54(9) . 3_645 ?
I2 Cu1 Cu4 146.63(8) . 2_654 ?
C7 C12 C11 117.0(15) . . ?
C7 C6 C3 118.5(12) . . ?
C9 C8 C7 118.4(12) . . ?
C12 C7 C6 123.8(14) . . ?
C12 C7 C8 117.9(13) . . ?
C8 C7 C6 118.2(12) . . ?
C15 C18 C19 111.8(10) . . ?
C11 C10 C9 119.0(14) . . ?
C10 C11 C12 124.6(14) . . ?
C10 C9 C8 123.1(15) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C19 C24 C23 120.0 . . ?
C24 C19 C18 119.8(8) . . ?
C24 C19 C20 120.0 . . ?
C20 C19 C18 120.2(8) . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C17 N2 C13 120.0 . . ?
N2 C17 C16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C15 C18 120.6(9) . . ?
C14 C15 C18 119.4(9) . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C13 N2 120.0 . . ?
C1 C2 C3 120.0 . . ?
N1 C1 C2 120.0 . . ?
C5 N1 C1 120.0 . . ?
N1 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C6 119.0(10) . . ?
C4 C3 C6 120.7(10) . . ?
C4 C3 C2 120.0 . . ?
Cu2 I2 Cu3 64.09(6) . . ?
Cu2 I2 Cu1 64.81(6) . . ?
Cu1 I2 Cu3 125.24(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.01(5)
2 -0.01(5)

####################################################################### 
# 
# 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_mo_1117_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2308853'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2023-11-18 deposited with the CCDC.	2024-04-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Cu3 I3 N2'
_chemical_formula_sum            'C24 H22 Cu3 I3 N2'
_chemical_formula_weight         909.75
_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'

_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                   10.275(17)
_cell_length_b                   10.790(17)
_cell_length_c                   13.534(19)
_cell_angle_alpha                70.74(4)
_cell_angle_beta                 73.39(4)
_cell_angle_gamma                80.42(5)
_cell_volume                     1353(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.3188. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4065
_reflns_number_total             4764
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0059(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.269
_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)+(0.0280P)²+0.8197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 I3-Cu1 \\sim I3-Cu
 with sigma of 0.02
 I2-Cu1 \\sim I2-Cu
 with sigma of 0.02
 I1-Cu1 \\sim I1-Cu
 with sigma of 0.02
 C21-C20 \\sim C00X-C2AA
 with sigma of 0.02
 C21-C22 \\sim C00X-C1AA
 with sigma of 0.02
 C20-C19 \\sim C2AA-C19
 with sigma of 0.02
 C19-C24 \\sim C19-C3AA
 with sigma of 0.02
 C24-C23 \\sim C3AA-C0AA
 with sigma of 0.02
 C23-C22 \\sim C0AA-C1AA
 with sigma of 0.02
 C21-C19 \\sim C00X-C19
 with sigma of 0.04
 C21-C23 \\sim C00X-C0AA
 with sigma of 0.04
 C20-C22 \\sim C2AA-C1AA
 with sigma of 0.04
 C19-C23 \\sim C19-C0AA
 with sigma of 0.04
 C24-C22 \\sim C3AA-C1AA
 with sigma of 0.04
3. Restrained planarity
 C19, C20, C21, C22, C23, C24
 with sigma of 0.1
4. Rigid bond restraints
 C19, C21, C20, C22, C23, C24
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(Cu) = Uanis(Cu1)
Uanis(Cu1) = Uanis(Cu)
6. Others
 Sof(Cu)=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(C00X)=Sof(H00X)=Sof(C2AA)=
 Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=1-FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C20)=Sof(H20)=Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=
 Sof(C22)=Sof(H22)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B)
7.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C8(H8), C1(H1), C13(H13), C16(H16), C14(H14), C4(H4), C12(H12),
 C2(H2), C10(H10), C9(H9), C11(H11), C5(H5), C21(H21), C20(H20), C24(H24),
 C23(H23), C22(H22), C0AA(H0AA), C1AA(H1AA), C00X(H00X), C2AA(H2AA), C3AA(H3AA)
7.c Fitted hexagon refined as free rotating group:
 C21(C20,C19,C24,C23,C22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.58396(2) 0.73245(3) 0.43626(2) 0.06175(9) Uani 1 1 d D . . . .
I2 I 0.66793(3) 0.90357(2) 0.65764(2) 0.06280(9) Uani 1 1 d D . . . .
I1 I 0.78080(3) 1.12306(3) 0.31679(2) 0.06223(9) Uani 1 1 d D . . . .
Cu3 Cu 0.33357(5) 0.84803(5) 0.48433(4) 0.06234(13) Uani 1 1 d . . . . .
Cu2 Cu 0.48296(5) 0.78151(5) 0.63352(4) 0.06664(14) Uani 1 1 d . . . . .
Cu1 Cu 0.62611(8) 0.95207(7) 0.45885(6) 0.0693(2) Uani 0.6813(10) 1 d D . P A 1
N2 N 0.2109(3) 0.7518(3) 0.4456(2) 0.0541(7) Uani 1 1 d . . . . .
N1 N 0.4811(3) 0.5961(3) 0.7426(2) 0.0577(7) Uani 1 1 d . . . . .
C7 C 0.6099(4) 0.1241(3) 0.9686(3) 0.0566(9) Uani 1 1 d . . . . .
C15 C 0.0474(4) 0.6378(5) 0.3700(3) 0.0729(12) Uani 1 1 d . . . . .
C3 C 0.4769(4) 0.3403(4) 0.8935(3) 0.0565(9) Uani 1 1 d . . . . .
C17 C 0.2553(4) 0.6438(4) 0.4127(3) 0.0614(10) Uani 1 1 d . . . . .
H17 H 0.3433 0.6069 0.4149 0.074 Uiso 1 1 calc R . . . .
C6 C 0.4726(4) 0.2043(4) 0.9764(3) 0.0696(11) Uani 1 1 d . . . . .
H6A H 0.4399 0.2144 1.0482 0.084 Uiso 1 1 calc R . . . .
H6B H 0.4079 0.1558 0.9669 0.084 Uiso 1 1 calc R . . . .
C8 C 0.6814(4) 0.0978(4) 0.8725(3) 0.0647(10) Uani 1 1 d . . . . .
H8 H 0.6468 0.1333 0.8117 0.078 Uiso 1 1 calc R . . . .
C1 C 0.5567(4) 0.5571(4) 0.8157(3) 0.0602(9) Uani 1 1 d . . . . .
H1 H 0.6114 0.6172 0.8164 0.072 Uiso 1 1 calc R . . . .
C13 C 0.0832(4) 0.8014(4) 0.4422(4) 0.0709(11) Uani 1 1 d . . . . .
H13 H 0.0489 0.8748 0.4660 0.085 Uiso 1 1 calc R . . . .
C16 C 0.1777(4) 0.5855(5) 0.3761(4) 0.0771(13) Uani 1 1 d . . . . .
H16 H 0.2131 0.5103 0.3553 0.093 Uiso 1 1 calc R . . . .
C14 C -0.0002(4) 0.7480(5) 0.4049(4) 0.0785(12) Uani 1 1 d . . . . .
H14 H -0.0880 0.7862 0.4033 0.094 Uiso 1 1 calc R . . . .
C4 C 0.3999(4) 0.3792(4) 0.8176(3) 0.0685(11) Uani 1 1 d . . . . .
H4 H 0.3454 0.3201 0.8151 0.082 Uiso 1 1 calc R . . . .
C12 C 0.6636(5) 0.0723(4) 1.0581(4) 0.0724(11) Uani 1 1 d . . . . .
H12 H 0.6179 0.0894 1.1228 0.087 Uiso 1 1 calc R . . . .
C2 C 0.5577(4) 0.4326(4) 0.8900(3) 0.0636(10) Uani 1 1 d . . . . .
H2 H 0.6132 0.4112 0.9378 0.076 Uiso 1 1 calc R . . . .
C10 C 0.8565(5) -0.0338(5) 0.9563(4) 0.0804(13) Uani 1 1 d . . . . .
H10 H 0.9375 -0.0873 0.9529 0.097 Uiso 1 1 calc R . . . .
C9 C 0.8044(4) 0.0189(4) 0.8660(4) 0.0717(11) Uani 1 1 d . . . . .
H9 H 0.8510 0.0019 0.8014 0.086 Uiso 1 1 calc R . . . .
C11 C 0.7882(5) -0.0067(5) 1.0508(4) 0.0891(14) Uani 1 1 d . . . . .
H11 H 0.8243 -0.0408 1.1109 0.107 Uiso 1 1 calc R . . . .
C5 C 0.4032(4) 0.5063(4) 0.7446(3) 0.0693(11) Uani 1 1 d . . . . .
H5 H 0.3493 0.5296 0.6955 0.083 Uiso 1 1 calc R . . . .
C18 C -0.0398(5) 0.5765(7) 0.3282(5) 0.111(2) Uani 1 1 d . . . . .
H18A H -0.0679 0.4942 0.3820 0.133 Uiso 1 1 calc R . . . .
H18B H -0.1215 0.6347 0.3204 0.133 Uiso 1 1 calc R . . . .
C21 C 0.136(2) 0.581(4) 0.0342(7) 0.094(9) Uani 0.36(4) 1 d D U P B 1
H21 H 0.1697 0.6364 -0.0347 0.113 Uiso 0.36(4) 1 calc R . P B 1
C20 C 0.078(2) 0.633(2) 0.1197(9) 0.069(6) Uani 0.36(4) 1 d DG U P B 1
H20 H 0.0733 0.7232 0.1081 0.083 Uiso 0.36(4) 1 calc R . P B 1
C19 C 0.0274(4) 0.5497(4) 0.2226(3) 0.0624(10) Uani 1 1 d DG U . . .
C24 C 0.035(2) 0.4147(5) 0.240(2) 0.079(6) Uani 0.36(4) 1 d DG U P B 1
H24 H 0.0007 0.3591 0.3089 0.095 Uiso 0.36(4) 1 calc R . P B 1
C23 C 0.092(3) 0.363(3) 0.154(3) 0.103(7) Uani 0.36(4) 1 d DG U P B 1
H23 H 0.0971 0.2724 0.1661 0.124 Uiso 0.36(4) 1 calc R . P B 1
C22 C 0.143(2) 0.446(5) 0.052(3) 0.104(11) Uani 0.36(4) 1 d DG U P B 1
H22 H 0.1816 0.4110 -0.0057 0.125 Uiso 0.36(4) 1 calc R . P B 1
Cu Cu 0.56618(18) 0.97597(16) 0.40289(14) 0.0693(2) Uani 0.3187(10) 1 d D . P A
2
C0AA C 0.129(2) 0.4116(18) 0.1063(15) 0.085(4) Uani 0.64(4) 1 d D . P B 2
H0AA H 0.1538 0.3281 0.0980 0.102 Uiso 0.64(4) 1 calc R . P B 2
C1AA C 0.1536(19) 0.522(2) 0.0176(12) 0.092(5) Uani 0.64(4) 1 d D . P B 2
H1AA H 0.1968 0.5129 -0.0504 0.110 Uiso 0.64(4) 1 calc R . P B 2
C00X C 0.1146(19) 0.6454(17) 0.0294(9) 0.082(4) Uani 0.64(4) 1 d D . P B 2
H00X H 0.1287 0.7195 -0.0308 0.098 Uiso 0.64(4) 1 calc R . P B 2
C2AA C 0.0543(18) 0.6590(11) 0.1311(9) 0.073(3) Uani 0.64(4) 1 d D . P B 2
H2AA H 0.0311 0.7431 0.1386 0.088 Uiso 0.64(4) 1 calc R . P B 2
C3AA C 0.0674(18) 0.4259(10) 0.2064(13) 0.077(3) Uani 0.64(4) 1 d D . P B 2
H3AA H 0.0516 0.3508 0.2656 0.092 Uiso 0.64(4) 1 calc R . P B 2


_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
I3 Cu3 2.666(4) . ?
I3 Cu2 2.766(4) . ?
I3 Cu1 2.606(4) . ?
I3 Cu 2.499(4) . ?
I2 Cu3 2.735(4) 2_676 ?
I2 Cu2 2.632(3) . ?
I2 Cu1 2.712(4) . ?
I2 Cu 2.744(4) 2_676 ?
I1 Cu3 2.711(4) 2_676 ?
I1 Cu2 2.710(4) 2_676 ?
I1 Cu1 2.553(3) . ?
I1 Cu 2.686(4) . ?
Cu3 I2 2.735(4) 2_676 ?
Cu3 I1 2.711(4) 2_676 ?
Cu3 Cu1 2.644(3) 2_676 ?
Cu3 N2 2.028(4) . ?
Cu2 I1 2.710(4) 2_676 ?
Cu2 Cu1 2.905(4) 2_676 ?
Cu2 N1 2.057(4) . ?
N2 C17 1.347(5) . ?
N2 C13 1.340(5) . ?
N1 C1 1.346(5) . ?
N1 C5 1.345(5) . ?
C7 C6 1.523(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.385(6) . ?
C15 C16 1.378(6) . ?
C15 C14 1.386(6) . ?
C15 C18 1.514(6) . ?
C3 C6 1.524(6) . ?
C3 C4 1.388(6) . ?
C3 C2 1.380(5) . ?
C17 C16 1.370(5) . ?
C8 C9 1.399(6) . ?
C1 C2 1.388(5) . ?
C13 C14 1.388(6) . ?
C4 C5 1.399(6) . ?
C12 C11 1.412(7) . ?
C10 C9 1.385(7) . ?
C10 C11 1.370(7) . ?
C18 C19 1.499(6) . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 C19 1.3900 . ?
C19 C24 1.3900 . ?
C19 C2AA 1.397(10) . ?
C19 C3AA 1.401(10) . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
Cu I2 2.744(4) 2_676 ?
Cu Cu2 2.489(4) 2_676 ?
C0AA C1AA 1.382(12) . ?
C0AA C3AA 1.369(13) . ?
C1AA C00X 1.371(12) . ?
C00X C2AA 1.384(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu3 I3 Cu2 60.06(5) . . ?
Cu1 I3 Cu3 76.64(9) . . ?
Cu1 I3 Cu2 59.76(5) . . ?
Cu I3 Cu3 63.57(8) . . ?
Cu I3 Cu2 72.02(7) . . ?
Cu3 I2 Cu 59.63(7) 2_676 2_676 ?
Cu2 I2 Cu3 107.18(9) . 2_676 ?
Cu2 I2 Cu1 60.18(5) . . ?
Cu2 I2 Cu 55.12(11) . 2_676 ?
Cu1 I2 Cu3 58.07(7) . 2_676 ?
Cu2 I1 Cu3 60.23(5) 2_676 2_676 ?
Cu1 I1 Cu3 60.21(8) . 2_676 ?
Cu1 I1 Cu2 66.94(10) . 2_676 ?
Cu I1 Cu3 73.63(7) . 2_676 ?
Cu I1 Cu2 54.94(11) . 2_676 ?
I3 Cu3 I2 107.36(8) . 2_676 ?
I3 Cu3 I1 121.37(5) . 2_676 ?
I1 Cu3 I2 105.87(10) 2_676 2_676 ?
Cu1 Cu3 I3 102.93(9) 2_676 . ?
Cu1 Cu3 I2 60.53(11) 2_676 2_676 ?
Cu1 Cu3 I1 56.93(6) 2_676 2_676 ?
N2 Cu3 I3 106.13(14) . . ?
N2 Cu3 I2 104.90(13) . 2_676 ?
N2 Cu3 I1 110.06(12) . 2_676 ?
N2 Cu3 Cu1 150.45(9) . 2_676 ?
I3 Cu2 Cu1 94.14(9) . 2_676 ?
I2 Cu2 I3 106.82(8) . . ?
I2 Cu2 I1 117.82(11) . 2_676 ?
I2 Cu2 Cu1 83.28(11) . 2_676 ?
I1 Cu2 I3 117.78(5) 2_676 . ?
I1 Cu2 Cu1 53.94(5) 2_676 2_676 ?
N1 Cu2 I3 103.11(13) . . ?
N1 Cu2 I2 107.19(12) . . ?
N1 Cu2 I1 102.49(11) . 2_676 ?
N1 Cu2 Cu1 155.85(10) . 2_676 ?
I3 Cu1 I2 109.17(6) . . ?
I1 Cu1 I3 125.00(9) . . ?
I1 Cu1 I2 111.23(9) . . ?
C17 N2 Cu3 122.8(3) . . ?
C13 N2 Cu3 120.4(3) . . ?
C13 N2 C17 116.5(3) . . ?
C1 N1 Cu2 122.7(3) . . ?
C5 N1 Cu2 121.3(3) . . ?
C5 N1 C1 116.1(3) . . ?
C8 C7 C6 120.6(4) . . ?
C12 C7 C6 120.5(4) . . ?
C12 C7 C8 118.8(4) . . ?
C16 C15 C14 116.8(4) . . ?
C16 C15 C18 121.4(4) . . ?
C14 C15 C18 121.8(4) . . ?
C4 C3 C6 122.4(4) . . ?
C2 C3 C6 121.6(4) . . ?
C2 C3 C4 116.0(4) . . ?
N2 C17 C16 123.4(4) . . ?
C7 C6 C3 113.8(3) . . ?
C7 C8 C9 121.1(4) . . ?
N1 C1 C2 123.9(3) . . ?
N2 C13 C14 122.9(4) . . ?
C17 C16 C15 120.4(4) . . ?
C15 C14 C13 119.9(4) . . ?
C3 C4 C5 120.9(4) . . ?
C7 C12 C11 119.8(4) . . ?
C3 C2 C1 120.4(4) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C11 C12 120.9(5) . . ?
N1 C5 C4 122.7(4) . . ?
C19 C18 C15 115.2(4) . . ?
C20 C21 C22 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C19 C18 131.9(11) . . ?
C24 C19 C18 108.1(11) . . ?
C24 C19 C20 120.0 . . ?
C2AA C19 C18 116.9(7) . . ?
C2AA C19 C3AA 116.5(8) . . ?
C3AA C19 C18 126.6(8) . . ?
C19 C24 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
I3 Cu I2 112.12(9) . 2_676 ?
I3 Cu I1 123.85(10) . . ?
I1 Cu I2 114.78(13) . 2_676 ?
Cu2 Cu I3 172.22(9) 2_676 . ?
Cu2 Cu I2 60.14(6) 2_676 2_676 ?
Cu2 Cu I1 63.01(10) 2_676 . ?
C3AA C0AA C1AA 119.7(9) . . ?
C00X C1AA C0AA 120.2(10) . . ?
C1AA C00X C2AA 119.8(10) . . ?
C00X C2AA C19 121.6(10) . . ?
C0AA C3AA C19 122.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
