# 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_223_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2216272'
loop_
_audit_author_name
_audit_author_address
'qingqing Li'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Cu2 I3 N'
_chemical_formula_weight         595.95

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2892(3)
_cell_length_b                   9.5653(3)
_cell_length_c                   9.7954(3)
_cell_angle_alpha                61.1868(9)
_cell_angle_beta                 83.7127(11)
_cell_angle_gamma                85.3326(11)
_cell_volume                     676.05(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6234
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      26.39

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.951
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2725
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2725
_reflns_number_gt                2363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+15.5550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2725
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.88638(19) 0.0694(2) 0.4003(2) 0.0602(5) Uani 1 1 d . . . . .
Cu2 Cu 0.60777(19) 0.0878(2) 0.5110(2) 0.0618(5) Uani 1 1 d . . . . .
I1 I 0.67125(8) -0.11432(9) 0.36832(9) 0.0379(2) Uani 1 1 d . . . . .
I2 I 0.74308(9) 0.35554(9) 0.29866(9) 0.0410(2) Uani 1 1 d . . . . .
I3 I 1.16560(8) 0.05989(8) 0.27002(8) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.232(2) 0.6297(14) 0.1923(17) 0.084(5) Uani 1 1 d . . . . .
C1 C 0.246(2) 0.4834(17) 0.1727(19) 0.062(4) Uani 1 1 d . . . . .
H1A H 0.2868 0.5116 0.0663 0.094 Uiso 1 1 calc R U . . .
H1B H 0.1401 0.4374 0.1947 0.094 Uiso 1 1 calc R U . . .
H1C H 0.3204 0.4061 0.2446 0.094 Uiso 1 1 calc R U . . .
C3 C 0.124(3) 0.753(2) 0.085(2) 0.089(6) Uani 1 1 d . . . . .
H3A H 0.1635 0.8576 0.0549 0.134 Uiso 1 1 calc R U . . .
H3B H 0.0153 0.7431 0.1372 0.134 Uiso 1 1 calc R U . . .
H3C H 0.1204 0.7405 -0.0067 0.134 Uiso 1 1 calc R U . . .
C5 C 0.472(2) 0.743(3) 0.053(2) 0.108(8) Uani 1 1 d . . . . .
H5A H 0.4573 0.6737 0.0094 0.161 Uiso 1 1 calc R U . . .
H5B H 0.5860 0.7447 0.0656 0.161 Uiso 1 1 calc R U . . .
H5C H 0.4331 0.8506 -0.0165 0.161 Uiso 1 1 calc R U . . .
C4 C 0.365(3) 0.675(3) 0.229(4) 0.147(14) Uani 1 1 d . . . . .
H4A H 0.4212 0.5851 0.3122 0.176 Uiso 1 1 calc R U . . .
H4B H 0.3390 0.7596 0.2586 0.176 Uiso 1 1 calc R U . . .
C2 C 0.134(5) 0.575(3) 0.362(3) 0.163(14) Uani 1 1 d . . . . .
H2A H 0.1964 0.4914 0.4421 0.244 Uiso 1 1 calc R U . . .
H2B H 0.0295 0.5356 0.3634 0.244 Uiso 1 1 calc R U . . .
H2C H 0.1182 0.6658 0.3811 0.244 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
Cu1 I3 2.5346(17) . ?
Cu1 I2 2.6452(18) . ?
Cu1 Cu1 2.651(4) 2_756 ?
Cu1 I1 2.744(2) . ?
Cu1 I3 2.842(2) 2_756 ?
Cu2 I1 2.5310(17) 2_656 ?
Cu2 I2 2.6394(19) . ?
Cu2 Cu2 2.642(4) 2_656 ?
Cu2 I3 2.767(2) 2_756 ?
Cu2 I1 2.871(2) . ?
I1 Cu2 2.5310(17) 2_656 ?
I3 Cu2 2.767(2) 2_756 ?
I3 Cu1 2.842(2) 2_756 ?
N1 C4 1.36(2) . ?
N1 C3 1.462(19) . ?
N1 C1 1.496(17) . ?
N1 C2 1.62(3) . ?
C5 C4 1.69(4) . ?

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
I3 Cu1 I2 115.91(7) . . ?
I3 Cu1 Cu1 66.43(6) . 2_756 ?
I2 Cu1 Cu1 130.07(12) . 2_756 ?
I3 Cu1 I1 112.15(7) . . ?
I2 Cu1 I1 105.52(6) . . ?
Cu1 Cu1 I1 119.80(11) 2_756 . ?
I3 Cu1 I3 121.25(7) . 2_756 ?
I2 Cu1 I3 102.16(6) . 2_756 ?
Cu1 Cu1 I3 54.82(7) 2_756 2_756 ?
I1 Cu1 I3 97.32(6) . 2_756 ?
I1 Cu2 I2 116.53(7) 2_656 . ?
I1 Cu2 Cu2 67.39(6) 2_656 2_656 ?
I2 Cu2 Cu2 131.10(13) . 2_656 ?
I1 Cu2 I3 112.73(8) 2_656 2_756 ?
I2 Cu2 I3 104.35(6) . 2_756 ?
Cu2 Cu2 I3 119.08(11) 2_656 2_756 ?
I1 Cu2 I1 121.86(7) 2_656 . ?
I2 Cu2 I1 102.19(7) . . ?
Cu2 Cu2 I1 54.47(7) 2_656 . ?
I3 Cu2 I1 96.12(6) 2_756 . ?
Cu2 I1 Cu1 110.31(6) 2_656 . ?
Cu2 I1 Cu2 58.14(7) 2_656 . ?
Cu1 I1 Cu2 52.18(5) . . ?
Cu2 I2 Cu1 55.78(5) . . ?
Cu1 I3 Cu2 111.02(6) . 2_756 ?
Cu1 I3 Cu1 58.75(7) . 2_756 ?
Cu2 I3 Cu1 52.27(5) 2_756 2_756 ?
C4 N1 C3 118.7(18) . . ?
C4 N1 C1 118.5(15) . . ?
C3 N1 C1 112.6(12) . . ?
C4 N1 C2 94(2) . . ?
C3 N1 C2 102.9(19) . . ?
C1 N1 C2 105.0(15) . . ?
N1 C4 C5 98(2) . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.292



####################################################################### 
# 
# 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 2216274'
loop_
_audit_author_name
_audit_author_address
'Qingqing Li'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Cu2 I3 N'
_chemical_formula_weight         595.95

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3123(6)
_cell_length_b                   17.2607(14)
_cell_length_c                   9.8344(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.641(2)
_cell_angle_gamma                90
_cell_volume                     1406.38(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    360(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.815
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      360(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10245
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2855
_reflns_number_gt                1808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+8.9426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2855
_refine_ls_number_parameters     105
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6094(2) 0.50596(16) 0.4074(3) 0.1303(9) Uani 1 1 d . . . . .
Cu2 Cu 0.8776(2) 0.45005(16) 0.4716(3) 0.1282(8) Uani 1 1 d . . . . .
I1 I 0.85669(11) 0.61507(6) 0.45734(10) 0.0883(4) Uani 1 1 d . . . . .
I2 I 0.72412(13) 0.40470(7) 0.23970(11) 0.1058(4) Uani 1 1 d . . . . .
I3 I 0.34475(11) 0.57101(7) 0.33329(10) 0.0957(4) Uani 1 1 d . . . . .
N1 N 0.788(4) 0.6569(15) 0.981(3) 0.245(5) Uani 1 1 d D U . . .
C4 C 0.939(4) 0.6430(17) 1.059(3) 0.245(5) Uani 1 1 d D U . . .
H4A H 1.0044 0.6040 1.0187 0.294 Uiso 1 1 calc DR U . . .
H4B H 0.9259 0.6300 1.1538 0.294 Uiso 1 1 calc DR U . . .
C3 C 0.789(4) 0.678(2) 0.843(3) 0.245(5) Uani 1 1 d D U . . .
H3A H 0.8945 0.6695 0.8128 0.367 Uiso 1 1 calc R U . . .
H3B H 0.7622 0.7323 0.8331 0.367 Uiso 1 1 calc R U . . .
H3C H 0.7111 0.6479 0.7890 0.367 Uiso 1 1 calc DR U . . .
C5 C 1.006(4) 0.7280(17) 1.042(3) 0.245(5) Uani 1 1 d D U . . .
H5A H 1.0162 0.7379 0.9468 0.368 Uiso 1 1 calc R U . . .
H5B H 1.1091 0.7330 1.0918 0.368 Uiso 1 1 calc R U . . .
H5C H 0.9317 0.7646 1.0758 0.368 Uiso 1 1 calc R U . . .
C1 C 0.658(4) 0.685(2) 1.055(3) 0.245(5) Uani 1 1 d D U . . .
H1A H 0.6645 0.7402 1.0621 0.367 Uiso 1 1 calc R U . . .
H1B H 0.6659 0.6625 1.1447 0.367 Uiso 1 1 calc R U . . .
H1C H 0.5570 0.6705 1.0076 0.367 Uiso 1 1 calc R U . . .
C2 C 0.760(3) 0.5735(16) 0.961(3) 0.245(5) Uani 1 1 d D U . . .
H2A H 0.8278 0.5547 0.8930 0.368 Uiso 1 1 calc DR U . . .
H2B H 0.6492 0.5647 0.9306 0.368 Uiso 1 1 calc DR U . . .
H2C H 0.7865 0.5467 1.0451 0.368 Uiso 1 1 calc DR 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
Cu1 I3 2.524(2) . ?
Cu1 I2 2.634(3) . ?
Cu1 Cu1 2.684(5) 3_666 ?
Cu1 I1 2.802(3) . ?
Cu1 I3 2.873(3) 3_666 ?
Cu2 I1 2.526(2) 3_766 ?
Cu2 I2 2.640(2) . ?
Cu2 Cu2 2.691(5) 3_766 ?
Cu2 I3 2.794(3) 3_666 ?
Cu2 I1 2.856(3) . ?
I1 Cu2 2.526(2) 3_766 ?
I3 Cu2 2.794(3) 3_666 ?
I3 Cu1 2.873(3) 3_666 ?
N1 C3 1.408(18) . ?
N1 C1 1.432(18) . ?
N1 C4 1.441(18) . ?
N1 C2 1.468(18) . ?
C4 C5 1.581(10) . ?

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
I3 Cu1 I2 117.73(9) . . ?
I3 Cu1 Cu1 66.88(8) . 3_666 ?
I2 Cu1 Cu1 132.33(18) . 3_666 ?
I3 Cu1 I1 111.20(10) . . ?
I2 Cu1 I1 104.96(8) . . ?
Cu1 Cu1 I1 117.43(14) 3_666 . ?
I3 Cu1 I3 120.79(9) . 3_666 ?
I2 Cu1 I3 102.72(9) . 3_666 ?
Cu1 Cu1 I3 53.91(9) 3_666 3_666 ?
I1 Cu1 I3 96.47(7) . 3_666 ?
I1 Cu2 I2 117.24(10) 3_766 . ?
I1 Cu2 Cu2 66.30(8) 3_766 3_766 ?
I2 Cu2 Cu2 132.35(17) . 3_766 ?
I1 Cu2 I3 111.37(10) 3_766 3_666 ?
I2 Cu2 I3 104.74(8) . 3_666 ?
Cu2 Cu2 I3 118.16(14) 3_766 3_666 ?
I1 Cu2 I1 120.38(9) 3_766 . ?
I2 Cu2 I1 103.30(9) . . ?
Cu2 Cu2 I1 54.07(9) 3_766 . ?
I3 Cu2 I1 97.03(8) 3_666 . ?
Cu2 I1 Cu1 111.23(8) 3_766 . ?
Cu2 I1 Cu2 59.62(9) 3_766 . ?
Cu1 I1 Cu2 51.62(6) . . ?
Cu1 I2 Cu2 55.70(7) . . ?
Cu1 I3 Cu2 110.69(8) . 3_666 ?
Cu1 I3 Cu1 59.21(9) . 3_666 ?
Cu2 I3 Cu1 51.52(6) 3_666 3_666 ?
C3 N1 C1 118(3) . . ?
C3 N1 C4 119(3) . . ?
C1 N1 C4 116(3) . . ?
C3 N1 C2 98(2) . . ?
C1 N1 C2 107(3) . . ?
C4 N1 C2 91.7(14) . . ?
N1 C4 C5 95(3) . . ?

_refine_diff_density_max         1.869
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.153



####################################################################### 
# 
# 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 2216275'
loop_
_audit_author_name
_audit_author_address
'Qingqing Li'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Cu2 I3 N'
_chemical_formula_weight         595.95

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3199(8)
_cell_length_b                   17.3332(17)
_cell_length_c                   9.8770(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.569(3)
_cell_angle_gamma                90
_cell_volume                     1419.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11647
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2893
_reflns_number_gt                1777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+6.6236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2893
_refine_ls_number_parameters     105
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.85758(10) 0.61483(5) 0.45827(9) 0.1014(4) Uani 1 1 d . . . . .
I2 I 0.72456(12) 0.40553(7) 0.24023(10) 0.1203(4) Uani 1 1 d . . . . .
I3 I 0.34587(10) 0.57061(6) 0.33404(9) 0.1083(4) Uani 1 1 d . . . . .
Cu1 Cu 0.6102(2) 0.50594(16) 0.4072(2) 0.1489(9) Uani 1 1 d . . . . .
Cu2 Cu 1.1227(2) 0.55002(15) 0.5287(2) 0.1467(9) Uani 1 1 d . . . . .
N1 N 0.790(3) 0.6594(13) 0.984(2) 0.234(6) Uani 1 1 d D U . . .
C3 C 0.784(3) 0.6792(19) 0.845(3) 0.253(8) Uani 1 1 d D U . . .
H3A H 0.7558 0.7327 0.8347 0.380 Uiso 1 1 calc DR U . . .
H3B H 0.7043 0.6481 0.7955 0.380 Uiso 1 1 calc R U . . .
H3C H 0.8874 0.6704 0.8116 0.380 Uiso 1 1 calc DR U . . .
C4 C 0.990(4) 0.7254(17) 1.038(3) 0.279(9) Uani 1 1 d D U . . .
H4A H 0.9836 0.7372 0.9425 0.418 Uiso 1 1 calc DR U . . .
H4B H 1.0984 0.7340 1.0762 0.418 Uiso 1 1 calc R U . . .
H4C H 0.9174 0.7580 1.0822 0.418 Uiso 1 1 calc R U . . .
C2 C 0.764(3) 0.5777(15) 0.958(3) 0.259(7) Uani 1 1 d D U . . .
H2A H 0.8245 0.5616 0.8845 0.389 Uiso 1 1 calc DR U . . .
H2B H 0.6516 0.5685 0.9358 0.389 Uiso 1 1 calc DR U . . .
H2C H 0.7994 0.5490 1.0386 0.389 Uiso 1 1 calc DR U . . .
C1 C 0.657(3) 0.6851(19) 1.054(3) 0.254(8) Uani 1 1 d D U . . .
H1A H 0.6644 0.7397 1.0685 0.381 Uiso 1 1 calc R U . . .
H1B H 0.6574 0.6592 1.1399 0.381 Uiso 1 1 calc R U . . .
H1C H 0.5579 0.6735 1.0006 0.381 Uiso 1 1 calc DR U . . .
C5 C 0.947(3) 0.6450(16) 1.057(3) 0.253(7) Uani 1 1 d D U . . .
H5A H 1.0133 0.6089 1.0110 0.304 Uiso 1 1 calc DR U . . .
H5B H 0.9399 0.6306 1.1508 0.304 Uiso 1 1 calc DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.523(2) . ?
I1 Cu1 2.809(3) . ?
I1 Cu2 2.864(3) 3_766 ?
I2 Cu1 2.628(2) . ?
I2 Cu2 2.637(2) 3_766 ?
I3 Cu1 2.522(2) . ?
I3 Cu2 2.800(3) 1_455 ?
I3 Cu1 2.877(3) 3_666 ?
Cu1 Cu2 2.461(3) 3_766 ?
Cu1 Cu1 2.701(5) 3_666 ?
Cu1 I3 2.877(3) 3_666 ?
Cu2 Cu1 2.461(3) 3_766 ?
Cu2 I2 2.637(2) 3_766 ?
Cu2 Cu2 2.704(5) 3_766 ?
Cu2 I3 2.800(3) 1_655 ?
Cu2 I1 2.864(3) 3_766 ?
N1 C3 1.404(17) . ?
N1 C5 1.456(17) . ?
N1 C1 1.431(17) . ?
N1 C2 1.451(17) . ?
C4 C5 1.455(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 111.24(8) . . ?
Cu2 I1 Cu2 59.85(9) . 3_766 ?
Cu1 I1 Cu2 51.41(6) . 3_766 ?
Cu1 I2 Cu2 55.74(7) . 3_766 ?
Cu1 I3 Cu2 110.93(8) . 1_455 ?
Cu1 I3 Cu1 59.61(9) . 3_666 ?
Cu2 I3 Cu1 51.36(6) 1_455 3_666 ?
Cu2 Cu1 I3 176.14(15) 3_766 . ?
Cu2 Cu1 I2 62.32(7) 3_766 . ?
I3 Cu1 I2 117.74(9) . . ?
Cu2 Cu1 Cu1 116.33(15) 3_766 3_666 ?
I3 Cu1 Cu1 66.73(7) . 3_666 ?
I2 Cu1 Cu1 132.43(17) . 3_666 ?
Cu2 Cu1 I1 65.47(8) 3_766 . ?
I3 Cu1 I1 111.26(10) . . ?
I2 Cu1 I1 105.12(8) . . ?
Cu1 Cu1 I1 117.18(13) 3_666 . ?
Cu2 Cu1 I3 62.72(8) 3_766 3_666 ?
I3 Cu1 I3 120.39(9) . 3_666 ?
I2 Cu1 I3 103.03(9) . 3_666 ?
Cu1 Cu1 I3 53.66(9) 3_666 3_666 ?
I1 Cu1 I3 96.38(7) . 3_666 ?
Cu1 Cu2 I1 176.42(15) 3_766 . ?
Cu1 Cu2 I2 61.94(7) 3_766 3_766 ?
I1 Cu2 I2 117.33(9) . 3_766 ?
Cu1 Cu2 Cu2 116.90(15) 3_766 3_766 ?
I1 Cu2 Cu2 66.35(7) . 3_766 ?
I2 Cu2 Cu2 132.28(16) 3_766 3_766 ?
Cu1 Cu2 I3 65.92(8) 3_766 1_655 ?
I1 Cu2 I3 111.52(9) . 1_655 ?
I2 Cu2 I3 104.87(8) 3_766 1_655 ?
Cu2 Cu2 I3 117.93(13) 3_766 1_655 ?
Cu1 Cu2 I1 63.12(9) 3_766 3_766 ?
I1 Cu2 I1 120.15(9) . 3_766 ?
I2 Cu2 I1 103.33(8) 3_766 3_766 ?
Cu2 Cu2 I1 53.79(9) 3_766 3_766 ?
I3 Cu2 I1 96.84(7) 1_655 3_766 ?
C3 N1 C5 119(3) . . ?
C3 N1 C1 115(2) . . ?
C5 N1 C1 121(2) . . ?
C3 N1 C2 95(2) . . ?
C5 N1 C2 91.9(10) . . ?
C1 N1 C2 106(2) . . ?
N1 C5 C4 90(2) . . ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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 2216273'
loop_
_audit_author_name
_audit_author_address
'qingqing Li'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H14 Cu2 I3 N'
_chemical_formula_weight         595.95

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3083(6)
_cell_length_b                   9.6704(7)
_cell_length_c                   9.9142(6)
_cell_angle_alpha                60.925(2)
_cell_angle_beta                 83.001(2)
_cell_angle_gamma                85.120(2)
_cell_volume                     690.68(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14013
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2428
_reflns_number_gt                2161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1373P)²+7.5092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.199(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2428
_refine_ls_number_parameters     105
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.2173
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6080(3) 0.5872(3) 1.0112(4) 0.0901(9) Uani 1 1 d . . . . .
Cu2 Cu 0.8867(3) 0.5717(3) 0.9006(3) 0.0882(9) Uani 1 1 d . . . . .
I1 I 1.16705(11) 0.56377(12) 0.77121(10) 0.0529(5) Uani 1 1 d . . . . .
I2 I 0.74348(13) 0.85458(12) 0.80368(13) 0.0650(5) Uani 1 1 d . . . . .
I3 I 0.32833(11) 0.60864(13) 1.13472(13) 0.0587(5) Uani 1 1 d . . . . .
N1 N 0.775(3) 0.874(2) 0.307(2) 0.130(6) Uani 1 1 d D U . . .
C1 C 0.884(4) 0.758(3) 0.406(3) 0.143(8) Uani 1 1 d D U . . .
H1A H 0.8423 0.6550 0.4456 0.215 Uiso 1 1 calc R U . . .
H1B H 0.8971 0.7774 0.4903 0.215 Uiso 1 1 calc R U . . .
H1C H 0.9879 0.7647 0.3484 0.215 Uiso 1 1 calc R U . . .
C2 C 0.746(4) 1.010(3) 0.328(4) 0.131(7) Uani 1 1 d D U . . .
H2A H 0.6790 1.0859 0.2502 0.197 Uiso 1 1 calc R U . . .
H2B H 0.8473 1.0563 0.3177 0.197 Uiso 1 1 calc R U . . .
H2C H 0.6916 0.9795 0.4287 0.197 Uiso 1 1 calc DR U . . .
C3 C 0.843(5) 0.933(3) 0.147(3) 0.164(9) Uani 1 1 d D U . . .
H3A H 0.9590 0.9350 0.1416 0.246 Uiso 1 1 calc R U . . .
H3B H 0.8006 1.0380 0.0841 0.246 Uiso 1 1 calc R U . . .
H3C H 0.8144 0.8645 0.1092 0.246 Uiso 1 1 calc DR U . . .
C4 C 0.533(4) 0.764(4) 0.449(3) 0.164(10) Uani 1 1 d D U . . .
H4A H 0.5994 0.7518 0.5265 0.246 Uiso 1 1 calc DR U . . .
H4B H 0.4763 0.6684 0.4837 0.246 Uiso 1 1 calc R U . . .
H4C H 0.4557 0.8501 0.4291 0.246 Uiso 1 1 calc R U . . .
C5 C 0.637(3) 0.799(3) 0.303(3) 0.140(6) Uani 1 1 d D U . . .
H5A H 0.6690 0.7020 0.2993 0.168 Uiso 1 1 calc DR U . . .
H5B H 0.5793 0.8683 0.2132 0.168 Uiso 1 1 calc DR 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
Cu1 Cu2 2.464(3) . ?
Cu1 I3 2.532(2) . ?
Cu1 I2 2.636(3) . ?
Cu1 Cu1 2.663(6) 2_667 ?
Cu1 I1 2.781(3) 2_767 ?
Cu1 I3 2.875(3) 2_667 ?
Cu2 I1 2.533(2) . ?
Cu2 I2 2.644(3) . ?
Cu2 Cu2 2.675(6) 2_767 ?
Cu2 I3 2.763(3) 2_667 ?
Cu2 I1 2.847(3) 2_767 ?
I1 Cu1 2.781(3) 2_767 ?
I1 Cu2 2.847(3) 2_767 ?
I3 Cu2 2.763(3) 2_667 ?
I3 Cu1 2.875(3) 2_667 ?
N1 C2 1.421(17) . ?
N1 C1 1.423(17) . ?
N1 C5 1.424(18) . ?
N1 C3 1.454(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.488(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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 I3 176.60(18) . . ?
Cu2 Cu1 I2 62.37(9) . . ?
I3 Cu1 I2 116.80(11) . . ?
Cu2 Cu1 Cu1 116.00(18) . 2_667 ?
I3 Cu1 Cu1 67.16(9) . 2_667 ?
I2 Cu1 Cu1 131.5(2) . 2_667 ?
Cu2 Cu1 I1 65.41(10) . 2_767 ?
I3 Cu1 I1 112.24(12) . 2_767 ?
I2 Cu1 I1 104.53(9) . 2_767 ?
Cu1 Cu1 I1 118.63(16) 2_667 2_767 ?
Cu2 Cu1 I3 61.76(10) . 2_667 ?
I3 Cu1 I3 121.41(11) . 2_667 ?
I2 Cu1 I3 102.54(10) . 2_667 ?
Cu1 Cu1 I3 54.25(10) 2_667 2_667 ?
I1 Cu1 I3 96.34(8) 2_767 2_667 ?
Cu1 Cu2 I1 176.60(17) . . ?
Cu1 Cu2 I2 62.01(9) . . ?
I1 Cu2 I2 116.18(10) . . ?
Cu1 Cu2 Cu2 117.18(18) . 2_767 ?
I1 Cu2 Cu2 66.21(9) . 2_767 ?
I2 Cu2 Cu2 130.45(19) . 2_767 ?
Cu1 Cu2 I3 66.46(10) . 2_667 ?
I1 Cu2 I3 112.09(11) . 2_667 ?
I2 Cu2 I3 105.38(10) . 2_667 ?
Cu2 Cu2 I3 119.57(16) 2_767 2_667 ?
Cu1 Cu2 I1 62.68(10) . 2_767 ?
I1 Cu2 I1 120.71(10) . 2_767 ?
I2 Cu2 I1 102.53(9) . 2_767 ?
Cu2 Cu2 I1 54.50(10) 2_767 2_767 ?
I3 Cu2 I1 97.42(9) 2_667 2_767 ?
Cu2 I1 Cu1 111.19(9) . 2_767 ?
Cu2 I1 Cu2 59.29(11) . 2_767 ?
Cu1 I1 Cu2 51.90(7) 2_767 2_767 ?
Cu1 I2 Cu2 55.63(8) . . ?
Cu1 I3 Cu2 110.35(9) . 2_667 ?
Cu1 I3 Cu1 58.59(11) . 2_667 ?
Cu2 I3 Cu1 51.78(7) 2_667 2_667 ?
C2 N1 C1 115(2) . . ?
C2 N1 C5 117(2) . . ?
C1 N1 C5 110(2) . . ?
C2 N1 C3 106(2) . . ?
C1 N1 C3 109(3) . . ?
C5 N1 C3 99.1(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C4 106(3) . . ?
N1 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
N1 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?

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
C2 N1 C5 C4 -54(3) . . . . ?
C1 N1 C5 C4 79(3) . . . . ?
C3 N1 C5 C4 -167(2) . . . . ?

_refine_diff_density_max         1.559
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.434



