# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2165275'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C18 H38 Cu4 I6 N4)'
_chemical_formula_sum            'C18 H38 Cu4 I6 N4'
_chemical_formula_weight         1326.06
_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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7923(4)
_cell_length_b                   14.7923(4)
_cell_length_c                   14.7923(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3236.7(3)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.331
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                854
_reflns_number_total             1248
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+34.5491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4A-C0AA \\sim C0AA-C1AA
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: Cu1(0.33333) C1AA(0.33333) H1AA(0.33333) H1AB(0.33333)
 H1AC(0.33333) C4A(0.33333) H4AA(0.33333) H4AB(0.33333) C0AA(0.33333)
 H0AA(0.33333) H0AB(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4A(H4AA,H4AB), C0AA(H0AA,H0AB)
6.b Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46242(5) 0.20563(5) 0.03239(5) 0.0721(3) Uani 1 1 d . U . . .
Cu0A Cu 0.40281(8) 0.09719(8) -0.09719(8) 0.0679(6) Uani 1 3 d S TU P . .
N1 N 0.3188(5) 0.1812(5) -0.1812(5) 0.0579(19) Uani 1 3 d S TU P . .
N2 N 0.2184(5) 0.2816(5) -0.2816(5) 0.068(2) Uani 1 3 d S TU P . .
C1 C 0.3649(7) 0.2654(6) -0.2069(7) 0.0636(17) Uani 1 1 d . U . . .
H1A H 0.415412 0.251182 -0.246285 0.076 Uiso 1 1 calc R . . . .
H1B H 0.388933 0.294152 -0.153059 0.076 Uiso 1 1 calc R . . . .
C2 C 0.3017(7) 0.3316(7) -0.2554(7) 0.0671(18) Uani 1 1 d . U . . .
H2A H 0.286515 0.381416 -0.215550 0.080 Uiso 1 1 calc R . . . .
H2B H 0.331161 0.355883 -0.308674 0.080 Uiso 1 1 calc R . . . .
Cu1 Cu 0.5261(4) 0.0596(3) 0.0654(3) 0.0805(11) Uani 0.3333 1 d . U . . .
C1AA C 0.069(4) 0.447(3) -0.411(2) 0.067(5) Uani 0.3333 1 d D U . A -1
H1AA H 0.105861 0.457980 -0.462695 0.101 Uiso 0.3333 1 calc GR . . A -1
H1AB H 0.041007 0.502120 -0.391440 0.101 Uiso 0.3333 1 calc GR . . A -1
H1AC H 0.022651 0.403607 -0.425936 0.101 Uiso 0.3333 1 calc GR . . A -1
C4A C 0.1868(17) 0.361(2) -0.343(3) 0.068(3) Uani 0.3333 1 d D U . A -1
H4AA H 0.237981 0.402430 -0.342754 0.081 Uiso 0.3333 1 calc R . . A -1
H4AB H 0.186732 0.335044 -0.403522 0.081 Uiso 0.3333 1 calc R . . A -1
C0AA C 0.1190(19) 0.414(2) -0.3449(19) 0.069(3) Uani 0.3333 1 d D U . A -1
H0AA H 0.139848 0.467713 -0.313113 0.082 Uiso 0.3333 1 calc R . . A -1
H0AB H 0.075820 0.385744 -0.304590 0.082 Uiso 0.3333 1 calc R . . A -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 Cu0A 2.6503(9) . ?
I1 Cu1 2.668(5) 16_656 ?
I1 Cu1 2.407(4) . ?
I1 Cu1 2.717(5) 17_655 ?
Cu0A N1 2.152(13) . ?
Cu0A Cu1 2.589(5) 16_656 ?
Cu0A Cu1 2.589(5) 17_655 ?
Cu0A Cu1 2.589(5) 13_655 ?
N1 C1 1.471(10) . ?
N1 C1 1.471(10) 5 ?
N1 C1 1.471(10) 4_554 ?
N2 C2 1.489(11) 5 ?
N2 C2 1.489(11) 4_554 ?
N2 C2 1.489(11) . ?
N2 C4A 1.57(3) . ?
C1 C2 1.531(13) . ?
Cu1 Cu1 2.316(7) 4_554 ?
Cu1 Cu1 1.445(5) 17_655 ?
Cu1 Cu1 2.730(8) 13_655 ?
Cu1 Cu1 1.444(5) 16_656 ?
Cu1 Cu1 2.316(7) 5 ?
C1AA C0AA 1.31(2) . ?
C4A C0AA 1.27(2) . ?

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
Cu0A I1 Cu1 57.67(10) . 17_655 ?
Cu0A I1 Cu1 58.26(10) . 16_656 ?
Cu1 I1 Cu0A 74.57(11) . . ?
Cu1 I1 Cu1 32.56(15) . 16_656 ?
Cu1 I1 Cu1 50.95(18) 16_656 17_655 ?
Cu1 I1 Cu1 32.03(15) . 17_655 ?
I1 Cu0A I1 113.48(4) 5 . ?
I1 Cu0A I1 113.48(4) 4_554 5 ?
I1 Cu0A I1 113.48(4) 4_554 . ?
N1 Cu0A I1 105.08(5) . 4_554 ?
N1 Cu0A I1 105.08(5) . . ?
N1 Cu0A I1 105.08(5) . 5 ?
N1 Cu0A Cu1 148.90(10) . 17_655 ?
N1 Cu0A Cu1 148.90(10) . 16_656 ?
N1 Cu0A Cu1 148.90(10) . 13_655 ?
Cu1 Cu0A I1 62.45(13) 16_656 5 ?
Cu1 Cu0A I1 106.01(12) 13_655 . ?
Cu1 Cu0A I1 62.45(13) 17_655 . ?
Cu1 Cu0A I1 61.20(12) 17_655 4_554 ?
Cu1 Cu0A I1 62.45(13) 13_655 4_554 ?
Cu1 Cu0A I1 61.20(12) 16_656 . ?
Cu1 Cu0A I1 61.20(12) 13_655 5 ?
Cu1 Cu0A I1 106.01(12) 16_656 4_554 ?
Cu1 Cu0A I1 106.01(12) 17_655 5 ?
Cu1 Cu0A Cu1 53.14(16) 16_656 13_655 ?
Cu1 Cu0A Cu1 53.14(16) 17_655 13_655 ?
Cu1 Cu0A Cu1 53.14(16) 16_656 17_655 ?
C1 N1 Cu0A 111.8(6) 5 . ?
C1 N1 Cu0A 111.8(6) . . ?
C1 N1 Cu0A 111.8(6) 4_554 . ?
C1 N1 C1 107.1(7) . 5 ?
C1 N1 C1 107.1(7) 5 4_554 ?
C1 N1 C1 107.1(7) . 4_554 ?
C2 N2 C2 108.9(6) 4_554 . ?
C2 N2 C2 108.9(6) 5 4_554 ?
C2 N2 C2 108.9(6) 5 . ?
C2 N2 C4A 114.3(16) 5 . ?
C2 N2 C4A 91.5(11) . . ?
C2 N2 C4A 122.2(15) 4_554 . ?
N1 C1 C2 112.3(9) . . ?
N2 C2 C1 108.1(9) . . ?
I1 Cu1 I1 119.0(2) . 16_656 ?
I1 Cu1 I1 110.81(16) 17_655 16_656 ?
I1 Cu1 I1 120.9(2) . 17_655 ?
I1 Cu1 Cu0A 178.5(3) . 13_655 ?
I1 Cu1 Cu1 96.4(2) 17_655 13_655 ?
I1 Cu1 Cu1 108.9(2) . 13_655 ?
I1 Cu1 Cu1 94.2(2) 16_656 13_655 ?
Cu0A Cu1 I1 59.88(10) 13_655 16_656 ?
Cu0A Cu1 I1 60.53(10) 13_655 17_655 ?
Cu0A Cu1 Cu1 70.45(17) 13_655 13_655 ?
Cu1 Cu1 I1 115.31(17) 5 . ?
Cu1 Cu1 I1 63.7(3) 17_655 17_655 ?
Cu1 Cu1 I1 148.9(3) 17_655 16_656 ?
Cu1 Cu1 I1 85.9(4) 17_655 . ?
Cu1 Cu1 I1 112.26(19) 4_554 16_656 ?
Cu1 Cu1 I1 63.4(2) 5 16_656 ?
Cu1 Cu1 I1 114.02(18) 5 17_655 ?
Cu1 Cu1 I1 83.7(4) 16_656 . ?
Cu1 Cu1 I1 150.7(3) 16_656 17_655 ?
Cu1 Cu1 I1 65.6(2) 4_554 17_655 ?
Cu1 Cu1 I1 62.1(3) 16_656 16_656 ?
Cu1 Cu1 I1 116.82(16) 4_554 . ?
Cu1 Cu1 Cu0A 94.9(3) 17_655 13_655 ?
Cu1 Cu1 Cu0A 63.43(8) 4_554 13_655 ?
Cu1 Cu1 Cu0A 63.43(8) 5 13_655 ?
Cu1 Cu1 Cu0A 94.9(3) 16_656 13_655 ?
Cu1 Cu1 Cu1 31.95(6) 5 13_655 ?
Cu1 Cu1 Cu1 36.71(18) 17_655 4_554 ?
Cu1 Cu1 Cu1 90.0 17_655 5 ?
Cu1 Cu1 Cu1 90.0 16_656 4_554 ?
Cu1 Cu1 Cu1 58.05(6) 16_656 13_655 ?
Cu1 Cu1 Cu1 60.0 5 4_554 ?
Cu1 Cu1 Cu1 36.71(18) 16_656 5 ?
Cu1 Cu1 Cu1 58.05(6) 17_655 13_655 ?
Cu1 Cu1 Cu1 31.95(6) 4_554 13_655 ?
Cu1 Cu1 Cu1 106.6(4) 16_656 17_655 ?
C0AA C4A N2 135(3) . . ?
C4A C0AA C1AA 133(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2165280'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H21 Cu2 I3 N2'
_chemical_formula_sum            'C10 H21 Cu2 I3 N2'
_chemical_formula_weight         677.07
_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                   7.9068(4)
_cell_length_b                   8.6471(4)
_cell_length_c                   13.3890(7)
_cell_angle_alpha                107.204(2)
_cell_angle_beta                 102.168(2)
_cell_angle_gamma                99.198(3)
_cell_volume                     830.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.122
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3430
_reflns_number_total             3651
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    ?
_refine_diff_density_max         1.250
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.174
_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)+(0.0400P)²+1.3865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B),
 C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I -0.36693(3) 0.72103(4) 0.49553(2) 0.02894(9) Uani 1 1 d . . . . .
I1 I -0.05604(3) 0.41033(3) 0.63357(2) 0.02436(8) Uani 1 1 d . . . . .
I3 I -0.67132(5) 0.30182(4) 0.16855(2) 0.03795(10) Uani 1 1 d . . . . .
Cu1 Cu -0.05669(7) 0.64764(7) 0.54632(4) 0.03155(13) Uani 1 1 d . . . . .
Cu2 Cu -0.65954(11) 0.45505(10) 0.36802(6) 0.04981(18) Uani 1 1 d . . . . .
N1 N 0.1381(4) 0.8638(4) 0.6640(3) 0.0212(7) Uani 1 1 d . . . . .
N2 N 0.3874(4) 1.1121(4) 0.8011(3) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.1653(8) 0.8602(7) 0.7753(4) 0.0456(14) Uani 1 1 d . . . . .
H5A H 0.188666 0.753779 0.776152 0.055 Uiso 1 1 calc R . . . .
H5B H 0.056902 0.869557 0.797161 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3189(6) 0.9996(5) 0.8570(3) 0.0275(9) Uani 1 1 d . . . . .
H6A H 0.278297 1.062209 0.916597 0.033 Uiso 1 1 calc R . . . .
H6B H 0.413289 0.953005 0.886384 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3088(6) 0.8634(7) 0.6367(4) 0.0419(13) Uani 1 1 d . . . . .
H3A H 0.292882 0.862471 0.562632 0.050 Uiso 1 1 calc R . . . .
H3B H 0.344183 0.762380 0.640165 0.050 Uiso 1 1 calc R . . . .
C4 C 0.4566(5) 1.0136(6) 0.7125(3) 0.0259(8) Uani 1 1 d . . . . .
H4A H 0.558172 0.976781 0.743783 0.031 Uiso 1 1 calc R . . . .
H4B H 0.494726 1.082732 0.672200 0.031 Uiso 1 1 calc R . . . .
C1 C 0.0946(7) 1.0223(6) 0.6639(5) 0.0415(12) Uani 1 1 d . . . . .
H1A H -0.020934 1.023444 0.677622 0.050 Uiso 1 1 calc R . . . .
H1B H 0.086826 1.031489 0.592717 0.050 Uiso 1 1 calc R . . . .
C2 C 0.2327(6) 1.1716(5) 0.7493(4) 0.0297(9) Uani 1 1 d . . . . .
H2A H 0.274703 1.249790 0.715672 0.036 Uiso 1 1 calc R . . . .
H2B H 0.179669 1.228126 0.804349 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5264(6) 1.2646(5) 0.8811(4) 0.0287(9) Uani 1 1 d . . . . .
H7A H 0.471965 1.322110 0.934997 0.034 Uiso 1 1 calc R . . . .
H7B H 0.556048 1.338608 0.841995 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7002(6) 1.2384(6) 0.9413(4) 0.0301(9) Uani 1 1 d . . . . .
H8 H 0.674175 1.139180 0.961802 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8398(7) 1.2216(9) 0.8780(5) 0.0611(19) Uani 1 1 d . . . . .
H9A H 0.799543 1.118951 0.817504 0.092 Uiso 1 1 calc GR . . . .
H9B H 0.950074 1.221866 0.924838 0.092 Uiso 1 1 calc GR . . . .
H9C H 0.857463 1.313476 0.851949 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.7754(7) 1.3913(7) 1.0437(4) 0.0453(13) Uani 1 1 d . . . . .
H10A H 0.789766 1.489879 1.024163 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.888909 1.384588 1.083061 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.695018 1.395993 1.088617 0.068 Uiso 1 1 calc 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
I2 Cu1 2.6329(6) . ?
I2 Cu2 2.8051(9) . ?
I2 Cu2 2.6992(8) 2_466 ?
I1 Cu1 2.6447(6) . ?
I1 Cu1 2.6795(6) 2_566 ?
I1 Cu2 2.6916(8) 2_466 ?
I3 Cu2 2.5805(8) . ?
Cu1 Cu1 2.8615(12) 2_566 ?
Cu1 Cu2 2.8616(10) 2_466 ?
Cu1 N1 2.159(3) . ?
N1 C5 1.470(5) . ?
N1 C3 1.471(6) . ?
N1 C1 1.466(6) . ?
N2 C6 1.493(5) . ?
N2 C4 1.503(5) . ?
N2 C2 1.516(5) . ?
N2 C7 1.516(5) . ?
C5 C6 1.522(6) . ?
C3 C4 1.522(6) . ?
C1 C2 1.522(6) . ?
C7 C8 1.526(6) . ?
C8 C9 1.526(8) . ?
C8 C10 1.521(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I2 Cu2 64.90(2) . 2_466 ?
Cu1 I2 Cu2 117.00(2) . . ?
Cu2 I2 Cu2 83.53(2) 2_466 . ?
Cu1 I1 Cu1 65.02(2) . 2_566 ?
Cu1 I1 Cu2 64.85(2) . 2_466 ?
Cu1 I1 Cu2 116.29(2) 2_566 2_466 ?
I2 Cu1 I1 114.99(2) . . ?
I2 Cu1 I1 105.79(2) . 2_566 ?
I2 Cu1 Cu1 130.19(3) . 2_566 ?
I2 Cu1 Cu2 58.67(2) . 2_466 ?
I1 Cu1 I1 114.98(2) . 2_566 ?
I1 Cu1 Cu1 58.08(2) . 2_566 ?
I1 Cu1 Cu1 56.90(2) 2_566 2_566 ?
I1 Cu1 Cu2 143.80(3) 2_566 2_466 ?
I1 Cu1 Cu2 58.37(2) . 2_466 ?
Cu2 Cu1 Cu1 105.72(3) 2_466 2_566 ?
N1 Cu1 I2 110.28(9) . . ?
N1 Cu1 I1 105.78(9) . . ?
N1 Cu1 I1 104.54(9) . 2_566 ?
N1 Cu1 Cu1 119.10(9) . 2_566 ?
N1 Cu1 Cu2 111.51(9) . 2_466 ?
I2 Cu2 I2 96.47(2) 2_466 . ?
I2 Cu2 Cu1 56.43(2) 2_466 2_466 ?
I2 Cu2 Cu1 121.60(3) . 2_466 ?
I1 Cu2 I2 104.73(3) 2_466 . ?
I1 Cu2 I2 111.30(3) 2_466 2_466 ?
I1 Cu2 Cu1 56.78(2) 2_466 2_466 ?
I3 Cu2 I2 117.28(3) . 2_466 ?
I3 Cu2 I2 118.70(3) . . ?
I3 Cu2 I1 107.51(3) . 2_466 ?
I3 Cu2 Cu1 119.70(3) . 2_466 ?
C5 N1 Cu1 112.2(3) . . ?
C5 N1 C3 107.7(4) . . ?
C3 N1 Cu1 107.7(3) . . ?
C1 N1 Cu1 113.7(3) . . ?
C1 N1 C5 107.9(4) . . ?
C1 N1 C3 107.3(4) . . ?
C6 N2 C4 108.7(3) . . ?
C6 N2 C2 108.1(3) . . ?
C6 N2 C7 111.4(3) . . ?
C4 N2 C2 108.3(3) . . ?
C4 N2 C7 112.5(3) . . ?
C2 N2 C7 107.6(3) . . ?
N1 C5 C6 112.8(4) . . ?
N2 C6 C5 108.9(3) . . ?
N1 C3 C4 112.7(4) . . ?
N2 C4 C3 108.8(3) . . ?
N1 C1 C2 112.3(4) . . ?
N2 C2 C1 109.1(3) . . ?
N2 C7 C8 118.0(4) . . ?
C9 C8 C7 114.7(4) . . ?
C10 C8 C7 105.8(4) . . ?
C10 C8 C9 108.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 C6 172.5(4) . . . . ?
Cu1 N1 C3 C4 178.3(4) . . . . ?
Cu1 N1 C1 C2 178.9(3) . . . . ?
N1 C5 C6 N2 5.7(6) . . . . ?
N1 C3 C4 N2 5.2(6) . . . . ?
N1 C1 C2 N2 6.5(6) . . . . ?
N2 C7 C8 C9 83.1(5) . . . . ?
N2 C7 C8 C10 -157.2(4) . . . . ?
C5 N1 C3 C4 -60.4(6) . . . . ?
C5 N1 C1 C2 53.7(6) . . . . ?
C6 N2 C4 C3 55.9(5) . . . . ?
C6 N2 C2 C1 -62.6(5) . . . . ?
C6 N2 C7 C8 64.0(5) . . . . ?
C3 N1 C5 C6 54.1(6) . . . . ?
C3 N1 C1 C2 -62.1(5) . . . . ?
C4 N2 C6 C5 -62.0(5) . . . . ?
C4 N2 C2 C1 55.0(5) . . . . ?
C4 N2 C7 C8 -58.4(5) . . . . ?
C1 N1 C5 C6 -61.4(6) . . . . ?
C1 N1 C3 C4 55.6(5) . . . . ?
C2 N2 C6 C5 55.3(5) . . . . ?
C2 N2 C4 C3 -61.3(5) . . . . ?
C2 N2 C7 C8 -177.6(4) . . . . ?
C7 N2 C6 C5 173.4(4) . . . . ?
C7 N2 C4 C3 179.9(4) . . . . ?
C7 N2 C2 C1 177.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ac_sq
_database_code_depnum_ccdc_archive 'CCDC 2165276'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H38 Cu5 I7 N4'
_chemical_formula_sum            'C18 H38 Cu5 I7 N4'
_chemical_formula_weight         1516.52
_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      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.1398(3)
_cell_length_b                   16.8903(4)
_cell_length_c                   8.6472(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.1290(10)
_cell_angle_gamma                90
_cell_volume                     1951.14(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.233
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7866
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3482
_reflns_number_total             3835
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94(5)
 0.06(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.56513(9) 0.13793(8) 0.07218(14) 0.0497(3) Uani 1 1 d . . . . .
Cu2 Cu 0.50480(16) 0.000000 -0.1161(3) 0.0677(6) Uani 1 2 d S T P . .
Cu3 Cu 0.72446(14) 0.07306(10) -0.0218(2) 0.0895(6) Uani 1 1 d . . . . .
I1 I 0.90098(7) 0.000000 0.05409(12) 0.0553(3) Uani 1 2 d S T P . .
I2 I 0.61865(7) 0.000000 -0.30623(9) 0.0465(2) Uani 1 2 d S T P . .
I3 I 0.64292(6) 0.000000 0.22190(9) 0.0415(2) Uani 1 2 d S T P . .
I4 I 0.71125(4) 0.21872(4) 0.02288(7) 0.04444(16) Uani 1 1 d . . . . .
I5 I 0.39230(4) 0.12616(4) -0.15014(7) 0.04919(18) Uani 1 1 d . . . . .
N1 N 0.5392(5) 0.2020(4) 0.2702(8) 0.0340(17) Uani 1 1 d . . . . .
N2 N 0.5099(5) 0.2805(5) 0.5066(9) 0.0421(19) Uani 1 1 d . . . . .
C1 C 0.6313(7) 0.2053(6) 0.4117(11) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.684304 0.229341 0.379375 0.051 Uiso 1 1 calc R . . . .
H1B H 0.652007 0.152029 0.449751 0.051 Uiso 1 1 calc R . . . .
C2 C 0.6146(8) 0.2539(9) 0.5515(12) 0.075(4) Uani 1 1 d . . . . .
H2A H 0.630967 0.221759 0.649704 0.089 Uiso 1 1 calc R . . . .
H2B H 0.658602 0.299603 0.574915 0.089 Uiso 1 1 calc R . . . .
C3 C 0.4626(7) 0.1642(6) 0.3203(11) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.483033 0.110368 0.354570 0.049 Uiso 1 1 calc R . . . .
H3B H 0.401189 0.161605 0.227646 0.049 Uiso 1 1 calc R . . . .
C4 C 0.4428(11) 0.2079(7) 0.4592(16) 0.076(4) Uani 1 1 d . . . . .
H4A H 0.455463 0.173054 0.552933 0.092 Uiso 1 1 calc R . . . .
H4B H 0.373155 0.224099 0.425830 0.092 Uiso 1 1 calc R . . . .
C5 C 0.5069(7) 0.2832(6) 0.2200(11) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.446097 0.281835 0.126139 0.056 Uiso 1 1 calc R . . . .
H5B H 0.558086 0.309818 0.187191 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4878(9) 0.3296(6) 0.3572(11) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.529600 0.376548 0.380847 0.072 Uiso 1 1 calc R . . . .
H6B H 0.418396 0.346436 0.323014 0.072 Uiso 1 1 calc R . . . .
C7 C 0.4932(8) 0.3245(7) 0.6542(12) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.508646 0.286577 0.744883 0.069 Uiso 1 1 calc R . . . .
C8 C 0.5598(11) 0.3922(7) 0.7117(17) 0.078(4) Uani 1 1 d . . . . .
H8A H 0.627128 0.377057 0.722575 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.556948 0.409233 0.815974 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.539116 0.434725 0.634289 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.3849(9) 0.3483(9) 0.6170(16) 0.087(5) Uani 1 1 d . . . . .
H9A H 0.365576 0.383383 0.524464 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.376985 0.374786 0.710228 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.343360 0.301962 0.592537 0.131 Uiso 1 1 calc 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
Cu1 Cu2 2.8100(18) . ?
Cu1 Cu3 2.853(2) . ?
Cu1 I3 2.7166(14) . ?
Cu1 I4 2.6249(14) . ?
Cu1 I5 2.5746(13) . ?
Cu1 N1 2.156(7) . ?
Cu2 I2 2.651(2) . ?
Cu2 I3 2.935(2) . ?
Cu2 I5 2.6175(14) . ?
Cu2 I5 2.6175(14) 2 ?
Cu3 Cu3 2.468(3) 2 ?
Cu3 I1 2.6664(19) . ?
Cu3 I2 2.7198(19) . ?
Cu3 I3 2.981(2) . ?
Cu3 I4 2.5070(17) . ?
N1 C1 1.467(10) . ?
N1 C3 1.441(11) . ?
N1 C5 1.466(11) . ?
N2 C2 1.471(12) . ?
N2 C4 1.523(13) . ?
N2 C6 1.479(12) . ?
N2 C7 1.560(12) . ?
C1 C2 1.543(13) . ?
C3 C4 1.513(13) . ?
C5 C6 1.518(13) . ?
C7 C8 1.461(16) . ?
C7 C9 1.512(14) . ?

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 Cu1 Cu3 68.56(6) . . ?
I3 Cu1 Cu2 64.14(5) . . ?
I3 Cu1 Cu3 64.67(5) . . ?
I4 Cu1 Cu2 116.27(6) . . ?
I4 Cu1 Cu3 54.28(4) . . ?
I4 Cu1 I3 107.81(5) . . ?
I5 Cu1 Cu2 57.97(5) . . ?
I5 Cu1 Cu3 113.74(6) . . ?
I5 Cu1 I3 115.26(5) . . ?
I5 Cu1 I4 121.59(5) . . ?
N1 Cu1 Cu2 141.1(2) . . ?
N1 Cu1 Cu3 140.79(19) . . ?
N1 Cu1 I3 101.52(18) . . ?
N1 Cu1 I4 102.46(19) . . ?
N1 Cu1 I5 105.36(18) . . ?
Cu1 Cu2 Cu1 112.00(9) . 2 ?
Cu1 Cu2 I3 56.39(5) 2 . ?
Cu1 Cu2 I3 56.38(5) . . ?
I2 Cu2 Cu1 103.22(6) . 2 ?
I2 Cu2 Cu1 103.22(6) . . ?
I2 Cu2 I3 106.05(7) . . ?
I5 Cu2 Cu1 142.94(9) . 2 ?
I5 Cu2 Cu1 56.50(3) . . ?
I5 Cu2 Cu1 56.50(3) 2 2 ?
I5 Cu2 Cu1 142.94(9) 2 . ?
I5 Cu2 I2 113.61(6) . . ?
I5 Cu2 I2 113.61(6) 2 . ?
I5 Cu2 I3 107.06(6) . . ?
I5 Cu2 I3 107.06(6) 2 . ?
I5 Cu2 I5 109.00(8) 2 . ?
Cu1 Cu3 I3 55.46(5) . . ?
Cu3 Cu3 Cu1 112.59(4) 2 . ?
Cu3 Cu3 I1 62.43(4) 2 . ?
Cu3 Cu3 I2 63.02(4) 2 . ?
Cu3 Cu3 I3 65.55(3) 2 . ?
Cu3 Cu3 I4 168.93(5) 2 . ?
I1 Cu3 Cu1 150.52(8) . . ?
I1 Cu3 I2 101.88(6) . . ?
I1 Cu3 I3 100.49(6) . . ?
I2 Cu3 Cu1 100.38(7) . . ?
I2 Cu3 I3 103.05(6) . . ?
I4 Cu3 Cu1 58.22(5) . . ?
I4 Cu3 I1 121.82(7) . . ?
I4 Cu3 I2 122.55(7) . . ?
I4 Cu3 I3 103.39(6) . . ?
Cu3 I1 Cu3 55.13(8) 2 . ?
Cu2 I2 Cu3 72.86(6) . 2 ?
Cu2 I2 Cu3 72.85(6) . . ?
Cu3 I2 Cu3 53.96(8) 2 . ?
Cu1 I3 Cu1 118.09(6) . 2 ?
Cu1 I3 Cu2 59.48(3) 2 . ?
Cu1 I3 Cu2 59.48(3) . . ?
Cu1 I3 Cu3 102.01(5) . 2 ?
Cu1 I3 Cu3 102.01(5) 2 . ?
Cu1 I3 Cu3 59.87(4) 2 2 ?
Cu1 I3 Cu3 59.87(4) . . ?
Cu2 I3 Cu3 65.24(5) . . ?
Cu2 I3 Cu3 65.24(5) . 2 ?
Cu3 I3 Cu3 48.90(6) . 2 ?
Cu3 I4 Cu1 67.49(5) . . ?
Cu1 I5 Cu2 65.53(5) . . ?
C1 N1 Cu1 110.2(5) . . ?
C3 N1 Cu1 110.9(5) . . ?
C3 N1 C1 108.4(7) . . ?
C3 N1 C5 108.2(7) . . ?
C5 N1 Cu1 110.6(5) . . ?
C5 N1 C1 108.5(7) . . ?
C2 N2 C4 108.0(9) . . ?
C2 N2 C6 108.0(9) . . ?
C2 N2 C7 109.8(7) . . ?
C4 N2 C7 110.8(8) . . ?
C6 N2 C4 106.3(8) . . ?
C6 N2 C7 113.7(8) . . ?
N1 C1 C2 110.6(7) . . ?
N2 C2 C1 110.8(7) . . ?
N1 C3 C4 112.0(8) . . ?
C3 C4 N2 110.3(9) . . ?
N1 C5 C6 111.7(8) . . ?
N2 C6 C5 110.6(8) . . ?
C8 C7 N2 113.4(10) . . ?
C8 C7 C9 111.1(11) . . ?
C9 C7 N2 111.5(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94(5)
2 0.06(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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2165278'
loop_
_audit_author_name
_audit_author_address
'Ni Jianling'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H42 Cu4 I6 N4'
_chemical_formula_sum            'C20 H42 Cu4 I6 N4'
_chemical_formula_weight         1354.13
_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8890(5)
_cell_length_b                   14.9749(5)
_cell_length_c                   16.1518(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3359.35(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.029
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3281
_reflns_number_total             3700
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 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    ?
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.043
_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)+(0.0306P)²+6.8697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
Cu1 Cu 0.11568(4) 0.09744(3) 0.43002(3) 0.04169(13) Uani 1 1 d . . . . .
Cu2 Cu -0.05219(4) 0.06986(4) 0.51675(5) 0.05969(18) Uani 1 1 d . . . . .
I1 I -0.03480(2) 0.02693(2) 0.34774(2) 0.03847(8) Uani 1 1 d . . . . .
I2 I 0.04449(2) 0.21663(2) 0.53330(2) 0.03932(8) Uani 1 1 d . . . . .
I3 I 0.23203(2) -0.03929(2) 0.45753(2) 0.04050(8) Uani 1 1 d . . . . .
N1 N 0.2816(2) 0.2606(2) 0.22276(19) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.1921(2) 0.17416(19) 0.33750(19) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.3339(3) 0.3065(3) 0.1522(2) 0.0405(9) Uani 1 1 d . . . . .
H1A H 0.390154 0.271240 0.138209 0.049 Uiso 1 1 calc R . . . .
H1B H 0.291928 0.306717 0.104238 0.049 Uiso 1 1 calc R . . . .
C2 C 0.3661(4) 0.4013(3) 0.1684(3) 0.0505(11) Uani 1 1 d . . . . .
H2A H 0.310880 0.440912 0.167818 0.061 Uiso 1 1 calc R . . . .
H2B H 0.396156 0.405094 0.222530 0.061 Uiso 1 1 calc R . . . .
C3 C 0.4370(4) 0.4291(3) 0.1024(3) 0.0516(11) Uani 1 1 d . . . . .
H3A H 0.493389 0.391149 0.106190 0.062 Uiso 1 1 calc R . . . .
H3B H 0.407970 0.419267 0.048570 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4687(4) 0.5251(4) 0.1080(3) 0.0610(14) Uani 1 1 d . . . . .
H4A H 0.526434 0.533257 0.076238 0.092 Uiso 1 1 calc GR . . . .
H4B H 0.480824 0.540241 0.164783 0.092 Uiso 1 1 calc GR . . . .
H4C H 0.418895 0.563087 0.086451 0.092 Uiso 1 1 calc GR . . . .
C5 C 0.3479(3) 0.2420(3) 0.2941(2) 0.0380(8) Uani 1 1 d . . . . .
H5A H 0.379763 0.296677 0.311142 0.046 Uiso 1 1 calc R . . . .
H5B H 0.396745 0.199274 0.277730 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2880(3) 0.2043(3) 0.3663(3) 0.0377(8) Uani 1 1 d . . . . .
H6A H 0.322029 0.154369 0.391038 0.045 Uiso 1 1 calc R . . . .
H6B H 0.280146 0.249922 0.408354 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2428(3) 0.1734(3) 0.1911(2) 0.0364(8) Uani 1 1 d . . . . .
H7A H 0.292943 0.141310 0.161723 0.044 Uiso 1 1 calc R . . . .
H7B H 0.190219 0.184409 0.152885 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2074(3) 0.1181(3) 0.2639(2) 0.0380(9) Uani 1 1 d . . . . .
H8A H 0.147399 0.089000 0.249060 0.046 Uiso 1 1 calc R . . . .
H8B H 0.254269 0.072105 0.276508 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1975(3) 0.3145(2) 0.2542(3) 0.0361(8) Uani 1 1 d . . . . .
H9A H 0.158346 0.334763 0.208181 0.043 Uiso 1 1 calc R . . . .
H9B H 0.220388 0.366421 0.284241 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1377(3) 0.2545(3) 0.3118(3) 0.0387(9) Uani 1 1 d . . . . .
H10A H 0.119146 0.288219 0.360512 0.046 Uiso 1 1 calc R . . . .
H10B H 0.079337 0.236300 0.283392 0.046 Uiso 1 1 calc 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
Cu1 Cu2 2.7511(8) . ?
Cu1 Cu2 2.7915(8) 5_556 ?
Cu1 I1 2.6924(6) . ?
Cu1 I2 2.6356(6) . ?
Cu1 I3 2.6460(6) . ?
Cu1 N2 2.163(3) . ?
Cu2 Cu2 2.6023(12) 5_556 ?
Cu2 I1 2.8148(8) . ?
Cu2 I1 2.8897(8) 5_556 ?
Cu2 I2 2.5895(6) . ?
Cu2 I3 2.5732(6) 5_556 ?
N1 C1 1.516(5) . ?
N1 C5 1.501(5) . ?
N1 C7 1.502(5) . ?
N1 C9 1.508(5) . ?
N2 C6 1.482(5) . ?
N2 C8 1.471(5) . ?
N2 C10 1.481(5) . ?
C1 C2 1.510(6) . ?
C2 C3 1.510(6) . ?
C3 C4 1.506(7) . ?
C5 C6 1.539(5) . ?
C7 C8 1.521(6) . ?
C9 C10 1.536(5) . ?

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 Cu1 Cu2 56.00(2) . 5_556 ?
I1 Cu1 Cu2 63.57(2) . 5_556 ?
I1 Cu1 Cu2 62.26(2) . . ?
I2 Cu1 Cu2 57.416(18) . . ?
I2 Cu1 Cu2 107.12(2) . 5_556 ?
I2 Cu1 I1 106.67(2) . . ?
I2 Cu1 I3 130.31(2) . . ?
I3 Cu1 Cu2 108.42(2) . . ?
I3 Cu1 Cu2 56.410(17) . 5_556 ?
I3 Cu1 I1 104.685(19) . . ?
N2 Cu1 Cu2 147.60(8) . 5_556 ?
N2 Cu1 Cu2 147.91(8) . . ?
N2 Cu1 I1 104.37(8) . . ?
N2 Cu1 I2 105.17(8) . . ?
N2 Cu1 I3 103.14(8) . . ?
Cu1 Cu2 Cu1 124.00(2) . 5_556 ?
Cu1 Cu2 I1 56.545(19) 5_556 5_556 ?
Cu1 Cu2 I1 96.12(2) . 5_556 ?
Cu1 Cu2 I1 57.845(19) . . ?
Cu1 Cu2 I1 96.94(2) 5_556 . ?
Cu2 Cu2 Cu1 61.22(3) 5_556 5_556 ?
Cu2 Cu2 Cu1 62.79(3) 5_556 . ?
Cu2 Cu2 I1 64.34(3) 5_556 . ?
Cu2 Cu2 I1 61.40(3) 5_556 5_556 ?
I1 Cu2 I1 125.74(2) . 5_556 ?
I2 Cu2 Cu1 153.35(4) . 5_556 ?
I2 Cu2 Cu1 59.050(17) . . ?
I2 Cu2 Cu2 114.52(3) . 5_556 ?
I2 Cu2 I1 104.45(2) . . ?
I2 Cu2 I1 97.51(2) . 5_556 ?
I3 Cu2 Cu1 58.937(18) 5_556 5_556 ?
I3 Cu2 Cu1 158.68(4) 5_556 . ?
I3 Cu2 Cu2 115.55(3) 5_556 5_556 ?
I3 Cu2 I1 101.49(3) 5_556 . ?
I3 Cu2 I1 101.21(2) 5_556 5_556 ?
I3 Cu2 I2 129.62(3) 5_556 . ?
Cu1 I1 Cu2 59.890(17) . . ?
Cu1 I1 Cu2 59.888(17) . 5_556 ?
Cu2 I1 Cu2 54.26(2) . 5_556 ?
Cu2 I2 Cu1 63.534(19) . . ?
Cu2 I3 Cu1 64.651(19) 5_556 . ?
C5 N1 C1 111.6(3) . . ?
C5 N1 C7 108.7(3) . . ?
C5 N1 C9 108.4(3) . . ?
C7 N1 C1 108.1(3) . . ?
C7 N1 C9 107.6(3) . . ?
C9 N1 C1 112.4(3) . . ?
C6 N2 Cu1 112.7(2) . . ?
C8 N2 Cu1 109.0(2) . . ?
C8 N2 C6 107.3(3) . . ?
C8 N2 C10 108.1(3) . . ?
C10 N2 Cu1 112.0(2) . . ?
C10 N2 C6 107.5(3) . . ?
C2 C1 N1 116.0(3) . . ?
C3 C2 C1 109.3(4) . . ?
C4 C3 C2 114.3(4) . . ?
N1 C5 C6 108.6(3) . . ?
N2 C6 C5 111.1(3) . . ?
N1 C7 C8 109.0(3) . . ?
N2 C8 C7 111.2(3) . . ?
N1 C9 C10 108.1(3) . . ?
N2 C10 C9 111.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
