# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_XZH4-71e_a
_database_code_depnum_ccdc_archive 'CCDC 2423649'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cu3 I4 N3 S'
_chemical_formula_weight         926.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1300 0.1309
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
I I -0.3993 1.9038
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_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                   7.9780(7)
_cell_length_b                   11.5922(10)
_cell_length_c                   11.8435(10)
_cell_angle_alpha                63.467(3)
_cell_angle_beta                 78.604(3)
_cell_angle_gamma                83.242(3)
_cell_volume                     960.10(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      3.2929
_cell_measurement_theta_max      31.4132

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    10.436
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            33561
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5880
_reflns_number_gt                5704
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen
 atoms were placed geometrically where possible and methyl
 hydrogen atoms were found in the difference map, all were
 constrained and refined using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5880
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_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 0.51362(3) 0.32348(2) 0.84866(2) 0.01465(5) Uani 1 1 d . . . . .
Cu2 Cu 0.53968(3) 0.09292(3) 1.05218(3) 0.01635(5) Uani 1 1 d . . . . .
Cu3 Cu 0.55944(3) 0.33096(2) 1.05882(2) 0.01468(5) Uani 1 1 d . . . . .
I1 I 0.81399(2) 0.24201(2) 0.93072(2) 0.01351(3) Uani 1 1 d . . . . .
I2 I 0.31852(2) 0.13994(2) 0.89661(2) 0.01652(3) Uani 1 1 d . . . . .
I3 I 0.29689(2) 0.47148(2) 0.94289(2) 0.01229(3) Uani 1 1 d . . . . .
I4 I 0.45374(2) 0.12124(2) 1.26517(2) 0.01575(3) Uani 1 1 d . . . . .
N1 N 0.5937(2) 0.46262(17) 0.67018(17) 0.0148(3) Uani 1 1 d . . . . .
S1 S 0.59956(7) 0.60728(5) 0.66035(5) 0.01659(10) Uani 1 1 d . . . . .
N2 N 0.7251(2) 0.67434(17) 0.52458(17) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.6934(3) 0.46172(19) 0.56397(19) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.7684(3) 0.58363(19) 0.48108(19) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.8789(3) 0.5989(2) 0.3666(2) 0.0155(4) Uani 1 1 d . . . . .
H3A H 0.930770 0.678895 0.311003 0.019 Uiso 1 1 calc R U . . .
C4 C 0.9091(3) 0.4964(2) 0.33795(19) 0.0148(4) Uani 1 1 d . . . . .
H4A H 0.983145 0.506396 0.260954 0.018 Uiso 1 1 calc R U . . .
C5 C 0.8338(3) 0.37332(19) 0.41925(19) 0.0124(3) Uani 1 1 d . . . . .
C6 C 0.7268(3) 0.35626(19) 0.53255(19) 0.0133(3) Uani 1 1 d . . . . .
H6A H 0.676932 0.275387 0.587924 0.016 Uiso 1 1 calc R U . . .
N3 N 0.9418(2) 0.07117(17) 0.30066(17) 0.0147(3) Uani 1 1 d . . . . .
C7 C 0.8360(3) 0.0507(2) 0.4109(2) 0.0192(4) Uani 1 1 d . . . . .
H7A H 0.785495 -0.030855 0.461369 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8001(3) 0.1463(2) 0.4512(2) 0.0178(4) Uani 1 1 d . . . . .
H8A H 0.725252 0.129760 0.529508 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8717(3) 0.26796(19) 0.37909(18) 0.0120(3) Uani 1 1 d . . . . .
C10 C 0.9803(3) 0.2850(2) 0.2643(2) 0.0158(4) Uani 1 1 d . . . . .
H10A H 1.032245 0.365601 0.211603 0.019 Uiso 1 1 calc R U . . .
C11 C 1.0127(3) 0.1868(2) 0.2271(2) 0.0160(4) Uani 1 1 d . . . . .
H11A H 1.085770 0.200606 0.148723 0.019 Uiso 1 1 calc R U . . .
C12 C 0.9802(3) -0.0322(2) 0.2575(2) 0.0223(5) Uani 1 1 d . . . . .
H12A H 0.937817 -0.113972 0.327148 0.034 Uiso 1 1 calc R U . . .
H12B H 1.104205 -0.040559 0.233158 0.034 Uiso 1 1 calc R U . . .
H12C H 0.924166 -0.010454 0.183631 0.034 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 N1 2.0349(18) . ?
Cu1 I2 2.5734(3) . ?
Cu1 Cu3 2.6262(4) . ?
Cu1 I1 2.6734(4) . ?
Cu1 Cu2 2.7033(4) . ?
Cu1 I3 2.7256(3) . ?
Cu2 I4 2.6352(4) . ?
Cu2 I2 2.6393(4) . ?
Cu2 I2 2.6502(4) 2_657 ?
Cu2 I1 2.6964(4) . ?
Cu2 Cu3 2.8190(4) . ?
Cu3 I4 2.6370(3) . ?
Cu3 I3 2.6695(3) 2_667 ?
Cu3 I1 2.6789(3) . ?
Cu3 I3 2.6947(3) . ?
N1 C1 1.353(3) . ?
N1 S1 1.6339(19) . ?
S1 N2 1.6197(19) . ?
N2 C2 1.349(3) . ?
C1 C6 1.412(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.359(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.439(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(3) . ?
C5 C9 1.478(3) . ?
C6 H6A 0.9500 . ?
N3 C7 1.345(3) . ?
N3 C11 1.347(3) . ?
N3 C12 1.480(3) . ?
C7 C8 1.372(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.402(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.404(3) . ?
C10 C11 1.375(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Cu1 I2 124.19(5) . . ?
N1 Cu1 Cu3 123.36(5) . . ?
I2 Cu1 Cu3 111.851(12) . . ?
N1 Cu1 I1 100.04(5) . . ?
I2 Cu1 I1 113.914(11) . . ?
Cu3 Cu1 I1 60.721(9) . . ?
N1 Cu1 Cu2 154.29(5) . . ?
I2 Cu1 Cu2 59.962(10) . . ?
Cu3 Cu1 Cu2 63.848(12) . . ?
I1 Cu1 Cu2 60.194(9) . . ?
N1 Cu1 I3 98.80(5) . . ?
I2 Cu1 I3 101.258(12) . . ?
Cu3 Cu1 I3 60.433(10) . . ?
I1 Cu1 I3 119.001(11) . . ?
Cu2 Cu1 I3 105.201(13) . . ?
I4 Cu2 I2 121.720(12) . . ?
I4 Cu2 I2 109.588(11) . 2_657 ?
I2 Cu2 I2 108.379(11) . 2_657 ?
I4 Cu2 I1 102.968(11) . . ?
I2 Cu2 I1 111.045(11) . . ?
I2 Cu2 I1 101.165(12) 2_657 . ?
I4 Cu2 Cu1 109.713(13) . . ?
I2 Cu2 Cu1 57.575(9) . . ?
I2 Cu2 Cu1 139.193(13) 2_657 . ?
I1 Cu2 Cu1 59.352(9) . . ?
I4 Cu2 Cu3 57.708(9) . . ?
I2 Cu2 Cu3 104.150(11) . . ?
I2 Cu2 Cu3 146.309(13) 2_657 . ?
I1 Cu2 Cu3 58.069(9) . . ?
Cu1 Cu2 Cu3 56.745(11) . . ?
Cu1 Cu3 I4 112.086(13) . . ?
Cu1 Cu3 I3 122.680(12) . 2_667 ?
I4 Cu3 I3 125.222(12) . 2_667 ?
Cu1 Cu3 I1 60.511(10) . . ?
I4 Cu3 I1 103.397(12) . . ?
I3 Cu3 I1 102.020(11) 2_667 . ?
Cu1 Cu3 I3 61.610(10) . . ?
I4 Cu3 I3 111.679(12) . . ?
I3 Cu3 I3 95.657(11) 2_667 . ?
I1 Cu3 I3 119.927(12) . . ?
Cu1 Cu3 Cu2 59.408(10) . . ?
I4 Cu3 Cu2 57.647(10) . . ?
I3 Cu3 Cu2 158.177(13) 2_667 . ?
I1 Cu3 Cu2 58.672(9) . . ?
I3 Cu3 Cu2 102.903(11) . . ?
Cu1 I1 Cu3 58.768(10) . . ?
Cu1 I1 Cu2 60.454(10) . . ?
Cu3 I1 Cu2 63.259(10) . . ?
Cu1 I2 Cu2 62.463(10) . . ?
Cu1 I2 Cu2 118.149(12) . 2_657 ?
Cu2 I2 Cu2 71.622(11) . 2_657 ?
Cu3 I3 Cu3 84.343(11) 2_667 . ?
Cu3 I3 Cu1 115.011(11) 2_667 . ?
Cu3 I3 Cu1 57.957(10) . . ?
Cu2 I4 Cu3 64.644(10) . . ?
C1 N1 S1 107.07(14) . . ?
C1 N1 Cu1 134.03(14) . . ?
S1 N1 Cu1 115.17(10) . . ?
N2 S1 N1 99.93(9) . . ?
C2 N2 S1 106.76(15) . . ?
N1 C1 C6 126.71(18) . . ?
N1 C1 C2 112.33(18) . . ?
C6 C1 C2 120.96(18) . . ?
N2 C2 C3 126.35(19) . . ?
N2 C2 C1 113.91(18) . . ?
C3 C2 C1 119.73(18) . . ?
C4 C3 C2 118.43(19) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 122.78(19) . . ?
C3 C4 H4A 118.6 . . ?
C5 C4 H4A 118.6 . . ?
C6 C5 C4 119.55(18) . . ?
C6 C5 C9 121.49(18) . . ?
C4 C5 C9 118.96(18) . . ?
C5 C6 C1 118.55(18) . . ?
C5 C6 H6A 120.7 . . ?
C1 C6 H6A 120.7 . . ?
C7 N3 C11 120.40(19) . . ?
C7 N3 C12 120.54(19) . . ?
C11 N3 C12 119.05(19) . . ?
N3 C7 C8 120.7(2) . . ?
N3 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C10 115.90(18) . . ?
C8 C9 C5 122.49(18) . . ?
C10 C9 C5 121.59(18) . . ?
C11 C10 C9 121.05(19) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
N3 C11 C10 120.7(2) . . ?
N3 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_xzh4-22e_a
_database_code_depnum_ccdc_archive 'CCDC 2423651'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu2 I4 N6 S2'
_chemical_formula_weight         1091.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1300 0.1309
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
I I -0.3993 1.9038
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_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                   8.2427(5)
_cell_length_b                   10.1306(6)
_cell_length_c                   10.3673(6)
_cell_angle_alpha                69.699(2)
_cell_angle_beta                 76.730(2)
_cell_angle_gamma                67.715(2)
_cell_volume                     746.48(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.6806
_cell_measurement_theta_max      34.1394

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.071
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            30396
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         34.140
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5693
_reflns_number_gt                5142
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen
 atoms were found in the difference map, constrained and
 refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+0.3776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5693
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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 0.95343(3) 0.01942(2) 0.62422(2) 0.01245(4) Uani 1 1 d . . . . .
I1 I 0.71579(2) 0.04312(2) 0.48248(2) 0.01192(3) Uani 1 1 d . . . . .
I2 I 0.92359(2) -0.16023(2) 0.87546(2) 0.01498(3) Uani 1 1 d . . . . .
N1 N 0.89580(18) 0.22286(15) 0.65790(14) 0.0125(2) Uani 1 1 d . . . . .
S1 S 0.94460(6) 0.22658(4) 0.79962(4) 0.01423(7) Uani 1 1 d . . . . .
N2 N 0.8884(2) 0.40517(16) 0.77118(15) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.8328(2) 0.36509(17) 0.57998(17) 0.0121(3) Uani 1 1 d . . . . .
C2 C 0.7761(2) 0.41364(17) 0.44743(17) 0.0128(3) Uani 1 1 d . . . . .
H2A H 0.779472 0.344336 0.403482 0.015 Uiso 1 1 calc R U . . .
C3 C 0.7156(2) 0.56477(17) 0.38424(17) 0.0128(3) Uani 1 1 d . . . . .
C4 C 0.7152(2) 0.66877(18) 0.44991(18) 0.0145(3) Uani 1 1 d . . . . .
H4A H 0.673586 0.772315 0.403429 0.017 Uiso 1 1 calc R U . . .
C5 C 0.7722(2) 0.62421(18) 0.57623(18) 0.0150(3) Uani 1 1 d . . . . .
H5A H 0.772895 0.694848 0.616808 0.018 Uiso 1 1 calc R U . . .
C6 C 0.8303(2) 0.46962(18) 0.64562(17) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.6528(2) 0.62115(18) 0.24689(17) 0.0131(3) Uani 1 1 d . . . . .
C8 C 0.5195(2) 0.75825(18) 0.20720(17) 0.0150(3) Uani 1 1 d . . . . .
H8A H 0.468676 0.817925 0.268852 0.018 Uiso 1 1 calc R U . . .
C9 C 0.4620(2) 0.80661(19) 0.07918(18) 0.0161(3) Uani 1 1 d . . . . .
H9A H 0.371193 0.899705 0.053313 0.019 Uiso 1 1 calc R U . . .
N3 N 0.53225(19) 0.72408(17) -0.01056(15) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.6643(2) 0.59356(19) 0.02308(18) 0.0170(3) Uani 1 1 d . . . . .
H10A H 0.715999 0.538289 -0.042185 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7250(2) 0.53935(19) 0.15040(18) 0.0163(3) Uani 1 1 d . . . . .
H11A H 0.816277 0.446076 0.173247 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4723(3) 0.7842(2) -0.14920(19) 0.0226(4) Uani 1 1 d . . . . .
H12A H 0.345574 0.839704 -0.142358 0.034 Uiso 1 1 calc R U . . .
H12B H 0.494774 0.701977 -0.187166 0.034 Uiso 1 1 calc R U . . .
H12C H 0.536664 0.850963 -0.210268 0.034 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 N1 2.0678(13) . ?
Cu1 I1 2.6026(3) . ?
Cu1 I1 2.6173(3) 2_756 ?
Cu1 I2 2.6293(3) . ?
Cu1 Cu1 2.6351(4) 2_756 ?
N1 C1 1.347(2) . ?
N1 S1 1.6259(14) . ?
S1 N2 1.6222(15) . ?
N2 C6 1.345(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.436(2) . ?
C2 C3 1.377(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.438(2) . ?
C3 C7 1.474(2) . ?
C4 C5 1.360(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.400(2) . ?
C7 C11 1.403(2) . ?
C8 C9 1.374(2) . ?
C8 H8A 0.9500 . ?
C9 N3 1.351(2) . ?
C9 H9A 0.9500 . ?
N3 C10 1.348(2) . ?
N3 C12 1.474(2) . ?
C10 C11 1.373(2) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Cu1 I1 108.19(4) . . ?
N1 Cu1 I1 103.58(4) . 2_756 ?
I1 Cu1 I1 119.361(9) . 2_756 ?
N1 Cu1 I2 103.30(4) . . ?
I1 Cu1 I2 110.499(9) . . ?
I1 Cu1 I2 110.438(8) 2_756 . ?
N1 Cu1 Cu1 122.79(4) . 2_756 ?
I1 Cu1 Cu1 59.958(8) . 2_756 ?
I1 Cu1 Cu1 59.403(8) 2_756 2_756 ?
I2 Cu1 Cu1 133.844(13) . 2_756 ?
Cu1 I1 Cu1 60.638(9) . 2_756 ?
C1 N1 S1 107.38(11) . . ?
C1 N1 Cu1 133.34(11) . . ?
S1 N1 Cu1 119.09(8) . . ?
N2 S1 N1 99.89(7) . . ?
C6 N2 S1 106.80(11) . . ?
N1 C1 C2 126.54(14) . . ?
N1 C1 C6 112.27(14) . . ?
C2 C1 C6 121.18(14) . . ?
C3 C2 C1 117.76(14) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 120.76(15) . . ?
C2 C3 C7 119.88(14) . . ?
C4 C3 C7 119.36(14) . . ?
C5 C4 C3 122.36(15) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 118.20(15) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
N2 C6 C5 126.65(15) . . ?
N2 C6 C1 113.64(14) . . ?
C5 C6 C1 119.70(15) . . ?
C8 C7 C11 117.34(15) . . ?
C8 C7 C3 121.51(14) . . ?
C11 C7 C3 121.16(15) . . ?
C9 C8 C7 120.07(15) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
N3 C9 C8 121.14(15) . . ?
N3 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C10 N3 C9 120.19(15) . . ?
C10 N3 C12 120.59(15) . . ?
C9 N3 C12 119.05(15) . . ?
N3 C10 C11 120.92(16) . . ?
N3 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C7 120.29(16) . . ?
C10 C11 H11A 119.9 . . ?
C7 C11 H11A 119.9 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.861
_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_xzh3-137a_a
_database_code_depnum_ccdc_archive 'CCDC 2423652'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cu3 I4 N3 Se'
_chemical_formula_weight         973.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Se Se -0.1628 2.3327
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
I I -0.3993 1.9038
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_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                   9.8084(5)
_cell_length_b                   10.2468(5)
_cell_length_c                   11.1017(5)
_cell_angle_alpha                81.711(2)
_cell_angle_beta                 73.056(2)
_cell_angle_gamma                66.501(2)
_cell_volume                     978.32(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.6850
_cell_measurement_theta_max      31.4025

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.304
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    12.112
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            33872
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         31.410
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5969
_reflns_number_gt                5616
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen
 atoms were placed geometrically, constrained were
 refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+0.9058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5969
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.003
_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 0.85694(3) 1.03029(3) 0.58683(3) 0.01200(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74477(3) 1.13778(3) 0.23159(3) 0.01247(6) Uani 1 1 d . . . . .
Cu3 Cu 0.83163(4) 1.14514(3) -0.03044(3) 0.01579(6) Uani 1 1 d . . . . .
I1 I 0.70800(2) 1.19565(2) 0.78076(2) 0.01410(4) Uani 1 1 d . . . . .
I2 I 0.89392(2) 1.17533(2) 0.37633(2) 0.01138(3) Uani 1 1 d . . . . .
I3 I 0.67743(2) 1.37658(2) 0.10095(2) 0.01123(3) Uani 1 1 d . . . . .
I4 I 0.86507(2) 0.89982(2) 0.10340(2) 0.01192(4) Uani 1 1 d . . . . .
N1 N 0.7007(2) 0.9428(2) 0.59852(19) 0.0106(4) Uani 1 1 d . . . . .
Se1 Se 0.51420(3) 1.01176(2) 0.70844(2) 0.01051(5) Uani 1 1 d . . . . .
N2 N 0.4546(2) 0.8834(2) 0.66555(19) 0.0121(4) Uani 1 1 d . . . . .
C1 C 0.7067(3) 0.8349(2) 0.5400(2) 0.0103(4) Uani 1 1 d . . . . .
C2 C 0.8375(3) 0.7540(2) 0.4470(2) 0.0107(4) Uani 1 1 d . . . . .
H2A H 0.927066 0.776542 0.420976 0.013 Uiso 1 1 calc R U . . .
C3 C 0.8318(3) 0.6434(3) 0.3958(2) 0.0111(4) Uani 1 1 d . . . . .
C4 C 0.6946(3) 0.6101(3) 0.4343(2) 0.0141(5) Uani 1 1 d . . . . .
H4A H 0.693323 0.532887 0.397035 0.017 Uiso 1 1 calc R U . . .
C5 C 0.5679(3) 0.6860(3) 0.5220(2) 0.0142(5) Uani 1 1 d . . . . .
H5A H 0.478976 0.662477 0.545735 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5703(3) 0.8017(2) 0.5779(2) 0.0104(4) Uani 1 1 d . . . . .
C7 C 0.9657(3) 0.5532(2) 0.3021(2) 0.0105(4) Uani 1 1 d . . . . .
C8 C 0.9470(3) 0.4845(3) 0.2118(2) 0.0141(5) Uani 1 1 d . . . . .
H8A H 0.846314 0.501955 0.206348 0.017 Uiso 1 1 calc R U . . .
C9 C 1.0716(3) 0.3924(3) 0.1309(2) 0.0146(5) Uani 1 1 d . . . . .
H9A H 1.056489 0.344742 0.071478 0.017 Uiso 1 1 calc R U . . .
N3 N 1.2154(2) 0.3691(2) 0.13511(19) 0.0120(4) Uani 1 1 d . . . . .
C10 C 1.2388(3) 0.4387(3) 0.2162(2) 0.0142(5) Uani 1 1 d . . . . .
H10A H 1.340879 0.425069 0.214983 0.017 Uiso 1 1 calc R U . . .
C11 C 1.1164(3) 0.5294(3) 0.3011(2) 0.0129(4) Uani 1 1 d . . . . .
H11A H 1.134585 0.576105 0.359317 0.016 Uiso 1 1 calc R U . . .
C12 C 1.3470(3) 0.2676(3) 0.0477(3) 0.0178(5) Uani 1 1 d . . . . .
H12A H 1.443291 0.261550 0.062116 0.027 Uiso 1 1 calc R U . . .
H12B H 1.344739 0.300475 -0.039384 0.027 Uiso 1 1 calc R U . . .
H12C H 1.340290 0.173480 0.062225 0.027 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 N1 2.028(2) . ?
Cu1 I2 2.5954(4) . ?
Cu1 I2 2.6088(4) 2_776 ?
Cu1 I1 2.6239(3) . ?
Cu1 Cu1 2.7893(6) 2_776 ?
Cu2 N2 2.035(2) 2_676 ?
Cu2 I3 2.6026(4) . ?
Cu2 I2 2.6206(3) . ?
Cu2 I4 2.6628(4) . ?
Cu2 Cu3 2.7815(5) . ?
Cu3 I1 2.6077(4) 1_554 ?
Cu3 I3 2.6249(4) . ?
Cu3 I4 2.6803(4) . ?
Cu3 I4 2.7071(4) 2_775 ?
N1 C1 1.335(3) . ?
N1 Se1 1.803(2) . ?
Se1 N2 1.804(2) . ?
N2 C6 1.330(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.441(3) . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.450(3) . ?
C3 C7 1.475(3) . ?
C4 C5 1.356(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.427(3) . ?
C5 H5A 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C11 1.396(3) . ?
C8 C9 1.369(3) . ?
C8 H8A 0.9500 . ?
C9 N3 1.348(3) . ?
C9 H9A 0.9500 . ?
N3 C10 1.345(3) . ?
N3 C12 1.477(3) . ?
C10 C11 1.378(3) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Cu1 I2 110.48(6) . . ?
N1 Cu1 I2 107.26(6) . 2_776 ?
I2 Cu1 I2 115.181(12) . 2_776 ?
N1 Cu1 I1 98.41(6) . . ?
I2 Cu1 I1 111.996(12) . . ?
I2 Cu1 I1 112.107(12) 2_776 . ?
N1 Cu1 Cu1 127.09(6) . 2_776 ?
I2 Cu1 Cu1 57.823(11) . 2_776 ?
I2 Cu1 Cu1 57.357(12) 2_776 2_776 ?
I1 Cu1 Cu1 134.467(17) . 2_776 ?
N2 Cu2 I3 108.63(6) 2_676 . ?
N2 Cu2 I2 111.47(6) 2_676 . ?
I3 Cu2 I2 102.449(12) . . ?
N2 Cu2 I4 98.03(6) 2_676 . ?
I3 Cu2 I4 116.622(13) . . ?
I2 Cu2 I4 119.516(13) . . ?
N2 Cu2 Cu3 123.11(6) 2_676 . ?
I3 Cu2 Cu3 58.243(10) . . ?
I2 Cu2 Cu3 125.271(14) . . ?
I4 Cu2 Cu3 58.936(10) . . ?
I1 Cu3 I3 103.983(13) 1_554 . ?
I1 Cu3 I4 118.971(13) 1_554 . ?
I3 Cu3 I4 115.243(13) . . ?
I1 Cu3 I4 113.044(13) 1_554 2_775 ?
I3 Cu3 I4 110.035(12) . 2_775 ?
I4 Cu3 I4 95.584(11) . 2_775 ?
I1 Cu3 Cu2 139.439(15) 1_554 . ?
I3 Cu3 Cu2 57.465(10) . . ?
I4 Cu3 Cu2 58.320(10) . . ?
I4 Cu3 Cu2 107.388(13) 2_775 . ?
Cu3 I1 Cu1 117.929(12) 1_556 . ?
Cu1 I2 Cu1 64.819(12) . 2_776 ?
Cu1 I2 Cu2 110.141(11) . . ?
Cu1 I2 Cu2 120.020(11) 2_776 . ?
Cu2 I3 Cu3 64.292(11) . . ?
Cu2 I4 Cu3 62.743(11) . . ?
Cu2 I4 Cu3 102.372(11) . 2_775 ?
Cu3 I4 Cu3 84.416(11) . 2_775 ?
C1 N1 Se1 108.19(15) . . ?
C1 N1 Cu1 132.47(16) . . ?
Se1 N1 Cu1 119.32(10) . . ?
N1 Se1 N2 92.12(9) . . ?
C6 N2 Se1 108.24(16) . . ?
C6 N2 Cu2 130.81(16) . 2_676 ?
Se1 N2 Cu2 120.02(11) . 2_676 ?
N1 C1 C2 123.9(2) . . ?
N1 C1 C6 115.6(2) . . ?
C2 C1 C6 120.5(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 C7 121.1(2) . . ?
C4 C3 C7 118.3(2) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
N2 C6 C5 124.8(2) . . ?
N2 C6 C1 115.8(2) . . ?
C5 C6 C1 119.3(2) . . ?
C8 C7 C11 116.9(2) . . ?
C8 C7 C3 121.2(2) . . ?
C11 C7 C3 121.9(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
N3 C9 C8 120.3(2) . . ?
N3 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C10 N3 C9 120.6(2) . . ?
C10 N3 C12 120.5(2) . . ?
C9 N3 C12 118.9(2) . . ?
N3 C10 C11 120.7(2) . . ?
N3 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C7 120.4(2) . . ?
C10 C11 H11A 119.8 . . ?
C7 C11 H11A 119.8 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C1 N1 Se1 N2 0.09(17) . . . . ?
Cu1 N1 Se1 N2 -178.64(12) . . . . ?
N1 Se1 N2 C6 0.29(17) . . . . ?
N1 Se1 N2 Cu2 170.44(12) . . . 2_676 ?
Se1 N1 C1 C2 -179.58(19) . . . . ?
Cu1 N1 C1 C2 -1.1(4) . . . . ?
Se1 N1 C1 C6 -0.4(3) . . . . ?
Cu1 N1 C1 C6 178.07(17) . . . . ?
N1 C1 C2 C3 178.2(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C7 -178.0(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C7 C3 C4 C5 178.6(2) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
Se1 N2 C6 C5 178.8(2) . . . . ?
Cu2 N2 C6 C5 10.1(4) 2_676 . . . ?
Se1 N2 C6 C1 -0.6(3) . . . . ?
Cu2 N2 C6 C1 -169.31(17) 2_676 . . . ?
C4 C5 C6 N2 -179.3(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
N1 C1 C6 N2 0.7(3) . . . . ?
C2 C1 C6 N2 179.9(2) . . . . ?
N1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C7 C8 -152.1(2) . . . . ?
C4 C3 C7 C8 29.0(3) . . . . ?
C2 C3 C7 C11 29.5(4) . . . . ?
C4 C3 C7 C11 -149.4(2) . . . . ?
C11 C7 C8 C9 3.4(4) . . . . ?
C3 C7 C8 C9 -175.1(2) . . . . ?
C7 C8 C9 N3 -1.7(4) . . . . ?
C8 C9 N3 C10 -1.8(4) . . . . ?
C8 C9 N3 C12 179.2(2) . . . . ?
C9 N3 C10 C11 3.4(4) . . . . ?
C12 N3 C10 C11 -177.6(2) . . . . ?
N3 C10 C11 C7 -1.5(4) . . . . ?
C8 C7 C11 C10 -1.8(4) . . . . ?
C3 C7 C11 C10 176.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A I2 0.95 3.26 4.020(2) 138.6 2_676 yes
C8 H8A I3 0.95 3.00 3.788(2) 140.8 1_545 yes
C9 H9A I4 0.95 3.10 3.992(2) 156.3 2_765 yes
C10 H10A I3 0.95 3.03 3.923(3) 157.1 1_645 yes
C11 H11A I1 0.95 3.27 3.735(2) 112.1 2_776 yes
C12 H12A I3 0.98 3.12 4.037(3) 156.4 1_645 yes
C12 H12B I3 0.98 3.21 3.724(3) 114.2 2_775 yes

_refine_diff_density_max         0.737
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.206

####################################################################### 
# 
# 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_EC1-1h_a
_database_code_depnum_ccdc_archive 'CCDC 2423650'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Advanced Light Source, Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu2 I4 N6 Se2'
_chemical_formula_weight         1185.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Se Se -0.1628 2.3327
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
I I -0.3993 1.9038
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_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                   8.3023(6)
_cell_length_b                   10.2622(8)
_cell_length_c                   10.4313(8)
_cell_angle_alpha                68.770(3)
_cell_angle_beta                 75.946(3)
_cell_angle_gamma                67.022(3)
_cell_volume                     757.35(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.6546
_cell_measurement_theta_max      34.1259

_exptl_crystal_description       Lath
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    8.401
_shelx_estimated_absorpt_T_min   0.187
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            27408
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         34.142
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5756
_reflns_number_gt                5191
_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 APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen
 atoms were found in the difference map, then constrained and
 refined using a riding model. 
;
_vrf_PLAT431_EC1-1h_a            
;
PROBLEM: Short Inter HL..A Contact  I1       ..Se1      .       3.42 Ang.  
RESPONSE: This is a short Intermolecule contact.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.8234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5756
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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 0.95001(5) 0.02610(4) 0.61907(4) 0.01934(8) Uani 1 1 d . . . . .
I1 I 0.92504(3) -0.16010(2) 0.87294(2) 0.02332(6) Uani 1 1 d . . . . .
I2 I 0.71642(2) 0.04178(2) 0.48246(2) 0.01990(5) Uani 1 1 d . . . . .
Se1 Se 0.95203(4) 0.20974(3) 0.81792(3) 0.02103(7) Uani 1 1 d . . . . .
N1 N 0.8921(3) 0.2196(3) 0.6590(3) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.8887(4) 0.4082(3) 0.7757(3) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.8332(4) 0.3624(3) 0.5859(3) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.7749(4) 0.4141(3) 0.4542(3) 0.0196(5) Uani 1 1 d . . . . .
H2A H 0.775633 0.346021 0.411842 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7174(4) 0.5634(3) 0.3886(3) 0.0196(5) Uani 1 1 d . . . . .
C4 C 0.7174(4) 0.6668(3) 0.4532(3) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.676456 0.769976 0.405994 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7738(4) 0.6212(3) 0.5786(3) 0.0218(5) Uani 1 1 d . . . . .
H5A H 0.774468 0.691222 0.617947 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8328(4) 0.4652(3) 0.6512(3) 0.0202(5) Uani 1 1 d . . . . .
C7 C 0.6560(4) 0.6207(3) 0.2511(3) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.5390(4) 0.7247(3) -0.0072(3) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.7281(4) 0.5385(3) 0.1563(3) 0.0260(6) Uani 1 1 d . . . . .
H8A H 0.818901 0.445196 0.180149 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6680(4) 0.5924(4) 0.0289(3) 0.0272(6) Uani 1 1 d . . . . .
H9A H 0.717953 0.535783 -0.034393 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4704(4) 0.8071(3) 0.0809(3) 0.0247(6) Uani 1 1 d . . . . .
H10A H 0.381242 0.900827 0.053583 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5256(4) 0.7593(3) 0.2086(3) 0.0232(5) Uani 1 1 d . . . . .
H11A H 0.475685 0.820008 0.268322 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4797(5) 0.7830(5) -0.1452(4) 0.0363(8) Uani 1 1 d . . . . .
H12A H 0.498993 0.700243 -0.179496 0.054 Uiso 1 1 calc R U . . .
H12B H 0.546758 0.846037 -0.208984 0.054 Uiso 1 1 calc R U . . .
H12C H 0.354004 0.841512 -0.139156 0.054 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 N1 2.026(2) . ?
Cu1 I2 2.5982(4) . ?
Cu1 Cu1 2.6004(7) 2_756 ?
Cu1 I2 2.6230(4) 2_756 ?
Cu1 I1 2.6618(4) . ?
Se1 N2 1.801(3) . ?
Se1 N1 1.802(2) . ?
N1 C1 1.334(3) . ?
N2 C6 1.332(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.446(4) . ?
C2 C3 1.368(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.449(4) . ?
C3 C7 1.473(4) . ?
C4 C5 1.354(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.438(4) . ?
C5 H5A 0.9500 . ?
C7 C11 1.402(4) . ?
C7 C8 1.404(4) . ?
N3 C10 1.347(4) . ?
N3 C9 1.350(4) . ?
N3 C12 1.471(4) . ?
C8 C9 1.376(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Cu1 I2 111.22(7) . . ?
N1 Cu1 Cu1 128.04(7) . 2_756 ?
I2 Cu1 Cu1 60.604(15) . 2_756 ?
N1 Cu1 I2 104.62(7) . 2_756 ?
I2 Cu1 I2 120.260(15) . 2_756 ?
Cu1 Cu1 I2 59.655(14) 2_756 2_756 ?
N1 Cu1 I1 101.86(7) . . ?
I2 Cu1 I1 109.255(15) . . ?
Cu1 Cu1 I1 129.89(2) 2_756 . ?
I2 Cu1 I1 108.006(14) 2_756 . ?
Cu1 I2 Cu1 59.740(15) . 2_756 ?
N2 Se1 N1 93.39(11) . . ?
C1 N1 Se1 107.75(19) . . ?
C1 N1 Cu1 134.3(2) . . ?
Se1 N1 Cu1 117.54(12) . . ?
C6 N2 Se1 106.52(19) . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 C6 115.0(3) . . ?
C2 C1 C6 120.8(2) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C7 120.5(3) . . ?
C4 C3 C7 119.3(2) . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
N2 C6 C5 124.0(3) . . ?
N2 C6 C1 117.4(3) . . ?
C5 C6 C1 118.6(3) . . ?
C11 C7 C8 117.1(3) . . ?
C11 C7 C3 121.9(3) . . ?
C8 C7 C3 121.0(3) . . ?
C10 N3 C9 119.9(3) . . ?
C10 N3 C12 119.8(3) . . ?
C9 N3 C12 120.3(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
N3 C9 C8 120.8(3) . . ?
N3 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
N3 C10 C11 121.8(3) . . ?
N3 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C7 119.9(3) . . ?
C10 C11 H11A 120.0 . . ?
C7 C11 H11A 120.0 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         1.661
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.222

