# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_230805lu_lgpz025964_0m
_database_code_depnum_ccdc_archive 'CCDC 2287424'
loop_
_audit_author_name
_audit_author_address
'Jiali Han'
;Ningbo University
China
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I3, 2(C5 H9 N2)'
_chemical_formula_sum            'C10 H18 Cu I3 N4'
_chemical_formula_weight         638.52
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.1644(10)
_cell_length_b                   14.9055(16)
_cell_length_c                   15.8041(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.034(4)
_cell_angle_gamma                90
_cell_volume                     1873.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    6.100
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.7279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.13
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10640
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2862
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0322
_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)+(0.0213P)²+5.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_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
I2 I 0.38011(3) 0.32864(2) 0.36266(2) 0.03601(8) Uani 1 1 d . . . . .
I1 I 0.500000 0.07530(2) 0.250000 0.04925(11) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.24430(4) 0.250000 0.03599(14) Uani 1 2 d S T P . .
N2 N 0.7390(4) 0.49239(19) 0.42284(19) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.8568(3) 0.36387(19) 0.42160(18) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.7766(4) 0.4290(2) 0.3717(2) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.750624 0.429896 0.309987 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7952(5) 0.4661(3) 0.5081(2) 0.0414(8) Uani 1 1 d . . . . .
H4 H 0.783811 0.498739 0.558125 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6453(6) 0.5746(3) 0.3926(3) 0.0554(11) Uani 1 1 d . . . . .
H5A H 0.680327 0.597575 0.341280 0.083 Uiso 1 1 calc R U . . .
H5B H 0.668284 0.619836 0.438751 0.083 Uiso 1 1 calc R U . . .
H5C H 0.524597 0.561411 0.377426 0.083 Uiso 1 1 calc R U . . .
C3 C 0.8686(5) 0.3863(3) 0.5072(2) 0.0407(8) Uani 1 1 d . . . . .
H3 H 0.919448 0.351441 0.556437 0.049 Uiso 1 1 calc R U . . .
C1 C 0.9147(5) 0.2806(3) 0.3895(3) 0.0447(8) Uani 1 1 d . . . . .
H1A H 0.823260 0.236522 0.379168 0.067 Uiso 1 1 calc R U . . .
H1B H 1.010477 0.256957 0.432665 0.067 Uiso 1 1 calc R U . . .
H1C H 0.949285 0.292325 0.335023 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5484(4) . ?
I1 Cu1 2.5191(8) . ?
N2 C2 1.324(4) . ?
N2 C4 1.379(4) . ?
N2 C5 1.467(5) . ?
N1 C2 1.326(4) . ?
N1 C3 1.376(4) . ?
N1 C1 1.460(5) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.334(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
I2 Cu1 I2 120.89(3) . 2_655 ?
I1 Cu1 I2 119.557(14) . 2_655 ?
I1 Cu1 I2 119.556(14) . . ?
C2 N2 C4 108.8(3) . . ?
C2 N2 C5 125.0(3) . . ?
C4 N2 C5 126.2(3) . . ?
C2 N1 C3 108.8(3) . . ?
C2 N1 C1 124.8(3) . . ?
C3 N1 C1 126.3(3) . . ?
N2 C2 N1 108.1(3) . . ?
N2 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
N2 C4 H4 126.5 . . ?
C3 C4 N2 107.1(3) . . ?
C3 C4 H4 126.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C3 H3 126.4 . . ?
C4 C3 N1 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C3 N1 -0.1(4) . . . . ?
C2 N2 C4 C3 0.6(4) . . . . ?
C2 N1 C3 C4 -0.4(4) . . . . ?
C4 N2 C2 N1 -0.9(4) . . . . ?
C5 N2 C2 N1 -178.0(4) . . . . ?
C5 N2 C4 C3 177.7(4) . . . . ?
C3 N1 C2 N2 0.8(4) . . . . ?
C1 N1 C2 N2 178.0(3) . . . . ?
C1 N1 C3 C4 -177.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
