# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_CuBiI_0m
_database_code_depnum_ccdc_archive 'CCDC 2412890'
loop_
_audit_author_name
_audit_author_address
'Mohamed Saber Lassoued'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2024-11-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi Cu I8, 2(C6 H16 N2)'
_chemical_formula_sum            'C12 H32 Bi Cu I8 N4'
_chemical_formula_weight         1520.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   55.59(3)
_cell_length_b                   10.170(5)
_cell_length_c                   8.432(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.801(5)
_cell_angle_gamma                90
_cell_volume                     4765(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.984
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.5154.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.179
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24888
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.466
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                7630
_reflns_number_total             9756
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.093
_refine_diff_density_min         -3.658
_refine_diff_density_rms         0.408
_refine_ls_abs_structure_details 
;
 Flack x determined using 3049 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.494(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+443.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H6), C14(H14), C1(H1A), N1(H1), N3(H3), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C13(H13A,H13B), C11(H11A,H11B), C3(H3A,H3B),
 C17(H17A,H17B), C9(H9A,H9B), C8(H8A,H8B), C2(H2D,H2E), C16(H16A,H16B), C5(H5D,
 H5E), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), C12(H12A,H12B,H12C), N5(H5A,H5B,H5C), C18(H18A,H18B,H18C),
 C6(H6A,H6B,H6C), N4(H4C,H4D,H4E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.500000 1.27349(16) 0.500000 0.0162(4) Uani 1 2 d S T P . .
Bi2 Bi 0.66679(3) -0.26778(13) -0.16693(18) 0.0188(3) Uani 1 1 d . . . . .
I11 I 0.55513(4) 1.2715(2) 0.4566(3) 0.0196(5) Uiso 1 1 d . . . . .
I004 I 0.50545(5) 0.4954(2) -0.2489(3) 0.0270(5) Uiso 1 1 d . . . . .
I9 I 0.54278(5) 0.7682(2) 0.0149(3) 0.0242(6) Uiso 1 1 d . . . . .
I006 I 0.66344(4) -0.0579(2) 0.5720(3) 0.0292(5) Uiso 1 1 d . . . . .
I7 I 0.67271(5) -0.0599(2) 0.0914(3) 0.0312(6) Uani 1 1 d . . . . .
I8 I 0.61172(4) -0.2579(2) -0.1233(3) 0.0246(5) Uani 1 1 d . . . . .
I5 I 0.72184(4) -0.2732(2) -0.2107(3) 0.0221(5) Uani 1 1 d . . . . .
I10 I 0.49553(4) 1.0688(2) 0.2373(3) 0.0209(4) Uiso 1 1 d . . . . .
I4 I 0.62407(5) 0.2363(3) 0.3177(3) 0.0260(5) Uani 1 1 d . . . . .
I1 I 0.70933(5) 0.2355(3) 0.3479(3) 0.0271(5) Uani 1 1 d . . . . .
I3 I 0.66023(5) 0.5147(2) 0.5805(3) 0.0332(6) Uani 1 1 d . . . . .
I2 I 0.67028(5) 0.5134(2) 0.0870(2) 0.0314(6) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.8536(13) 0.000000 0.104(4) Uiso 1 2 d S . P . .
Cu1 Cu 0.66664(7) 0.3113(6) 0.3337(5) 0.0482(12) Uani 1 1 d . . . . .
N6 N 0.5552(5) 0.776(3) 0.422(3) 0.017(6) Uiso 1 1 d . . . . .
H6 H 0.551079 0.769985 0.308751 0.021 Uiso 1 1 calc R U . . .
N2 N 0.5380(7) 0.300(4) 0.038(5) 0.051(10) Uiso 1 1 d . . . . .
H2A H 0.528907 0.361015 -0.010751 0.061 Uiso 1 1 calc R U . . .
H2B H 0.542555 0.329712 0.134178 0.061 Uiso 1 1 calc R U . . .
H2C H 0.529497 0.226795 0.048429 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5766(7) 0.391(4) -0.050(5) 0.034(9) Uani 1 1 d . . . . .
H15A H 0.568209 0.465377 -0.097926 0.041 Uiso 1 1 calc R U . . .
H15B H 0.579836 0.411450 0.061472 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5614(7) 0.271(5) -0.064(7) 0.049(14) Uani 1 1 d . . . . .
H14 H 0.556005 0.263764 -0.175306 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5677(6) 0.648(3) 0.469(4) 0.017(6) Uiso 1 1 d . . . . .
H10A H 0.556553 0.575390 0.455082 0.020 Uiso 1 1 calc R U . . .
H10B H 0.572842 0.651863 0.579725 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5923(7) 0.126(4) -0.118(4) 0.031(8) Uiso 1 1 d . . . . .
H13A H 0.599959 0.042367 -0.091621 0.037 Uiso 1 1 calc R U . . .
H13B H 0.587445 0.123991 -0.229324 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5893(6) 0.628(4) 0.366(4) 0.023(7) Uani 1 1 d . . . . .
H11A H 0.596469 0.542929 0.391380 0.028 Uiso 1 1 calc R U . . .
H11B H 0.583990 0.626441 0.255713 0.028 Uiso 1 1 calc R U . . .
C1 C 0.7219(5) 0.233(3) 0.752(4) 0.017(6) Uiso 1 1 d . . . . .
H1A H 0.718327 0.231858 0.637217 0.020 Uiso 1 1 calc R U . . .
N1 N 0.6094(5) 0.233(3) -0.088(3) 0.025(6) Uiso 1 1 d . . . . .
H1 H 0.613848 0.232327 0.025043 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5321(5) 0.797(3) 0.506(4) 0.019(6) Uiso 1 1 d . . . . .
H12A H 0.519360 0.749932 0.450947 0.028 Uiso 1 1 calc R U . . .
H12B H 0.528385 0.888894 0.507024 0.028 Uiso 1 1 calc R U . . .
H12C H 0.533786 0.764888 0.612686 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7591(7) 0.349(4) 0.707(7) 0.054(14) Uani 1 1 d . . . . .
H3A H 0.768803 0.423238 0.742026 0.065 Uiso 1 1 calc R U . . .
H3B H 0.755542 0.360625 0.594657 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5701(6) 0.145(3) -0.016(4) 0.020(7) Uani 1 1 d . . . . .
H17A H 0.558170 0.077690 -0.037316 0.025 Uiso 1 1 calc R U . . .
H17B H 0.574557 0.144499 0.096307 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5734(7) 0.891(4) 0.445(5) 0.038(9) Uiso 1 1 d . . . . .
H9A H 0.566055 0.972077 0.408220 0.045 Uiso 1 1 calc R U . . .
H9B H 0.577730 0.900475 0.556583 0.045 Uiso 1 1 calc R U . . .
N5 N 0.6293(5) 0.717(4) 0.296(3) 0.041(8) Uani 1 1 d . . . . .
H5A H 0.639647 0.780616 0.322495 0.049 Uiso 1 1 calc R U . . .
H5B H 0.625240 0.722898 0.193619 0.049 Uiso 1 1 calc R U . . .
H5C H 0.635995 0.639180 0.316220 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5958(9) 0.865(5) 0.353(6) 0.049(11) Uiso 1 1 d . . . . .
H8A H 0.607411 0.933784 0.377331 0.059 Uiso 1 1 calc R U . . .
H8B H 0.591727 0.869034 0.240865 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7368(8) 0.355(4) 0.788(5) 0.043(11) Uiso 1 1 d . . . . .
H2D H 0.727839 0.432289 0.753641 0.052 Uiso 1 1 calc R U . . .
H2E H 0.739944 0.361386 0.901166 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5989(9) 0.370(5) -0.127(6) 0.053(13) Uani 1 1 d . . . . .
H16A H 0.610349 0.436961 -0.093955 0.063 Uiso 1 1 calc R U . . .
H16B H 0.596163 0.377663 -0.241020 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7355(6) 0.115(3) 0.790(4) 0.020(6) Uiso 1 1 d . . . . .
H5D H 0.725483 0.038927 0.767323 0.024 Uiso 1 1 calc R U . . .
H5E H 0.739749 0.115081 0.901967 0.024 Uiso 1 1 calc R U . . .
N3 N 0.7752(4) 0.220(3) 0.728(3) 0.018(5) Uiso 1 1 d . . . . .
H3 H 0.780668 0.214158 0.839013 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6321(7) 0.218(5) -0.178(4) 0.048(12) Uani 1 1 d . . . . .
H18A H 0.639287 0.133987 -0.153285 0.073 Uiso 1 1 calc R U . . .
H18B H 0.643144 0.286669 -0.149428 0.073 Uiso 1 1 calc R U . . .
H18C H 0.628379 0.221884 -0.290298 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6073(5) 0.731(3) 0.391(3) 0.015(6) Uiso 1 1 d . . . . .
H7 H 0.612352 0.731011 0.503697 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7961(7) 0.214(4) 0.630(5) 0.035(9) Uiso 1 1 d . . . . .
H6A H 0.791457 0.234462 0.521765 0.052 Uiso 1 1 calc R U . . .
H6B H 0.802897 0.127345 0.634546 0.052 Uiso 1 1 calc R U . . .
H6C H 0.807868 0.276752 0.667527 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7585(5) 0.106(3) 0.693(4) 0.018(6) Uiso 1 1 d . . . . .
H4A H 0.766811 0.024746 0.719208 0.022 Uiso 1 1 calc R U . . .
H4B H 0.754224 0.105018 0.581078 0.022 Uiso 1 1 calc R U . . .
N4 N 0.6986(11) 0.244(5) 0.832(7) 0.12(3) Uani 1 1 d . . . . .
H4C H 0.687257 0.270333 0.762479 0.138 Uiso 1 1 calc R U . . .
H4D H 0.700006 0.301866 0.910728 0.138 Uiso 1 1 calc R U . . .
H4E H 0.694612 0.165745 0.870989 0.138 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
Bi1 I11 3.098(3) . ?
Bi1 I11 3.098(3) 2_656 ?
Bi1 I004 3.103(3) 2_665 ?
Bi1 I004 3.103(3) 1_566 ?
Bi1 I10 3.044(3) . ?
Bi1 I10 3.044(3) 2_656 ?
Bi2 I006 3.068(3) 1_554 ?
Bi2 I7 3.046(3) . ?
Bi2 I8 3.097(3) . ?
Bi2 I5 3.095(3) . ?
Bi2 I3 3.084(3) 1_544 ?
Bi2 I2 3.090(3) 1_545 ?
I9 Cu2 2.532(5) . ?
I10 Cu2 2.981(10) . ?
I4 Cu1 2.486(5) . ?
I1 Cu1 2.495(5) . ?
I3 Cu1 2.964(6) . ?
I2 Cu1 2.936(6) . ?
N6 H6 0.9800 . ?
N6 C10 1.52(4) . ?
N6 C12 1.50(4) . ?
N6 C9 1.56(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C14 1.62(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.49(6) . ?
C15 C16 1.43(6) . ?
C14 H14 0.9800 . ?
C14 C17 1.42(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.52(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N1 1.46(5) . ?
C13 C17 1.54(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C7 1.47(5) . ?
C1 H1A 0.9800 . ?
C1 C2 1.52(5) . ?
C1 C5 1.44(4) . ?
C1 N4 1.48(6) . ?
N1 H1 0.9800 . ?
N1 C16 1.54(6) . ?
N1 C18 1.50(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.44(6) . ?
C3 N3 1.59(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.50(6) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C7 1.48(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.53(6) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 H5D 0.9700 . ?
C5 H5E 0.9700 . ?
C5 C4 1.54(4) . ?
N3 H3 0.9800 . ?
N3 C6 1.45(4) . ?
N3 C4 1.50(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?

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
I11 Bi1 I11 179.25(10) . 2_656 ?
I11 Bi1 I004 90.55(7) 2_656 2_665 ?
I11 Bi1 I004 89.99(7) . 2_665 ?
I11 Bi1 I004 90.55(7) . 1_566 ?
I11 Bi1 I004 89.99(7) 2_656 1_566 ?
I004 Bi1 I004 86.67(11) 1_566 2_665 ?
I10 Bi1 I11 88.17(7) . . ?
I10 Bi1 I11 91.32(7) . 2_656 ?
I10 Bi1 I11 88.17(7) 2_656 2_656 ?
I10 Bi1 I11 91.32(7) 2_656 . ?
I10 Bi1 I004 89.82(7) . 2_665 ?
I10 Bi1 I004 89.82(7) 2_656 1_566 ?
I10 Bi1 I004 176.27(8) . 1_566 ?
I10 Bi1 I004 176.27(8) 2_656 2_665 ?
I10 Bi1 I10 93.71(10) . 2_656 ?
I006 Bi2 I8 91.41(7) 1_554 . ?
I006 Bi2 I5 87.98(8) 1_554 . ?
I006 Bi2 I3 90.01(8) 1_554 1_544 ?
I006 Bi2 I2 178.00(9) 1_554 1_545 ?
I7 Bi2 I006 91.91(9) . 1_554 ?
I7 Bi2 I8 88.71(8) . . ?
I7 Bi2 I5 90.73(8) . . ?
I7 Bi2 I3 177.95(9) . 1_544 ?
I7 Bi2 I2 90.07(8) . 1_545 ?
I5 Bi2 I8 179.16(9) . . ?
I3 Bi2 I8 90.54(8) 1_544 . ?
I3 Bi2 I5 90.04(8) 1_544 . ?
I3 Bi2 I2 88.02(9) 1_544 1_545 ?
I2 Bi2 I8 88.96(8) 1_545 . ?
I2 Bi2 I5 91.67(8) 1_545 . ?
Cu2 I10 Bi1 169.68(10) . . ?
Cu1 I3 Bi2 166.22(13) . 1_566 ?
Cu1 I2 Bi2 172.29(13) . 1_565 ?
I9 Cu2 I9 139.9(6) 2_655 . ?
I9 Cu2 I10 108.46(18) . . ?
I9 Cu2 I10 100.78(17) . 2_655 ?
I9 Cu2 I10 108.46(18) 2_655 2_655 ?
I9 Cu2 I10 100.78(17) 2_655 . ?
I10 Cu2 I10 85.5(4) . 2_655 ?
I4 Cu1 I1 144.1(3) . . ?
I4 Cu1 I3 96.70(16) . . ?
I4 Cu1 I2 105.25(16) . . ?
I1 Cu1 I3 108.50(17) . . ?
I1 Cu1 I2 99.43(16) . . ?
I2 Cu1 I3 91.23(19) . . ?
C10 N6 H6 107.0 . . ?
C10 N6 C9 109(3) . . ?
C12 N6 H6 107.0 . . ?
C12 N6 C10 113(3) . . ?
C12 N6 C9 114(3) . . ?
C9 N6 H6 107.0 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C14 N2 H2A 109.5 . . ?
C14 N2 H2B 109.5 . . ?
C14 N2 H2C 109.5 . . ?
H15A C15 H15B 108.2 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C16 C15 C14 109(4) . . ?
N2 C14 H14 107.3 . . ?
C15 C14 N2 106(4) . . ?
C15 C14 H14 107.3 . . ?
C17 C14 N2 107(4) . . ?
C17 C14 C15 122(4) . . ?
C17 C14 H14 107.3 . . ?
N6 C10 H10A 109.7 . . ?
N6 C10 H10B 109.7 . . ?
N6 C10 C11 110(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N1 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
N1 C13 C17 109(3) . . ?
C17 C13 H13A 109.8 . . ?
C17 C13 H13B 109.8 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C7 C11 C10 112(3) . . ?
C7 C11 H11A 109.3 . . ?
C7 C11 H11B 109.3 . . ?
C2 C1 H1A 107.3 . . ?
C5 C1 H1A 107.3 . . ?
C5 C1 C2 111(3) . . ?
C5 C1 N4 115(4) . . ?
N4 C1 H1A 107.3 . . ?
N4 C1 C2 109(3) . . ?
C13 N1 H1 107.5 . . ?
C13 N1 C16 114(3) . . ?
C13 N1 C18 113(3) . . ?
C16 N1 H1 107.5 . . ?
C18 N1 H1 107.5 . . ?
C18 N1 C16 108(3) . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H3A C3 H3B 107.1 . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
C2 C3 N3 118(4) . . ?
N3 C3 H3A 107.7 . . ?
N3 C3 H3B 107.7 . . ?
C14 C17 C13 103(3) . . ?
C14 C17 H17A 111.1 . . ?
C14 C17 H17B 111.1 . . ?
C13 C17 H17A 111.1 . . ?
C13 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 N6 111(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C7 N5 H5A 109.5 . . ?
C7 N5 H5B 109.5 . . ?
C7 N5 H5C 109.5 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C9 C8 C7 113(4) . . ?
H8A C8 H8B 107.7 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C1 C2 H2D 109.6 . . ?
C1 C2 H2E 109.6 . . ?
C3 C2 C1 110(4) . . ?
C3 C2 H2D 109.6 . . ?
C3 C2 H2E 109.6 . . ?
H2D C2 H2E 108.1 . . ?
C15 C16 N1 112(3) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N1 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C1 C5 H5D 109.3 . . ?
C1 C5 H5E 109.3 . . ?
C1 C5 C4 112(3) . . ?
H5D C5 H5E 107.9 . . ?
C4 C5 H5D 109.3 . . ?
C4 C5 H5E 109.3 . . ?
C3 N3 H3 108.1 . . ?
C6 N3 C3 115(3) . . ?
C6 N3 H3 108.1 . . ?
C6 N3 C4 111(3) . . ?
C4 N3 C3 106(2) . . ?
C4 N3 H3 108.1 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C7 N5 115(3) . . ?
C11 C7 C8 109(3) . . ?
C11 C7 H7 107.9 . . ?
N5 C7 C8 109(3) . . ?
N5 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
N3 C4 C5 112(2) . . ?
N3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C1 N4 H4C 109.5 . . ?
C1 N4 H4D 109.5 . . ?
C1 N4 H4E 109.5 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 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
N6 C10 C11 C7 63(3) . . . . ?
N6 C9 C8 C7 -53(5) . . . . ?
N2 C14 C17 C13 -180(3) . . . . ?
C15 C14 C17 C13 -59(5) . . . . ?
C14 C15 C16 N1 -44(5) . . . . ?
C10 N6 C9 C8 55(4) . . . . ?
C10 C11 C7 N5 179(3) . . . . ?
C10 C11 C7 C8 -58(4) . . . . ?
C13 N1 C16 C15 53(5) . . . . ?
C1 C5 C4 N3 61(3) . . . . ?
N1 C13 C17 C14 58(4) . . . . ?
C12 N6 C10 C11 174(2) . . . . ?
C12 N6 C9 C8 -178(3) . . . . ?
C3 N3 C4 C5 -51(3) . . . . ?
C17 C13 N1 C16 -60(4) . . . . ?
C17 C13 N1 C18 177(3) . . . . ?
C9 N6 C10 C11 -59(3) . . . . ?
C9 C8 C7 C11 54(4) . . . . ?
C9 C8 C7 N5 -179(3) . . . . ?
C2 C1 C5 C4 -60(4) . . . . ?
C2 C3 N3 C6 173(4) . . . . ?
C2 C3 N3 C4 50(5) . . . . ?
C16 C15 C14 N2 176(4) . . . . ?
C16 C15 C14 C17 54(6) . . . . ?
C5 C1 C2 C3 55(4) . . . . ?
N3 C3 C2 C1 -51(5) . . . . ?
C18 N1 C16 C15 178(4) . . . . ?
C6 N3 C4 C5 -177(3) . . . . ?
N4 C1 C2 C3 -178(4) . . . . ?
N4 C1 C5 C4 176(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT201_ALERT_mo_CuBiI_0m   
;
PROBLEM:Isotropic non-H Atoms in Main Residue(s) .......          6 Report
              I006    I004    I9      I10     I11     Cu2   
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
_vrf_PLAT214_mo_CuBiI_0m         
;
PROBLEM:Atom C18       (Anion/Solvent) ADP max/min Ratio        5.3 prolat
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
_vrf_PLAT241_mo_CuBiI_0m         
;
PROBLEM:High   'MainMol' Ueq as Compared to Neighbors of        Cu2 Check 
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
_vrf_PLAT342_mo_CuBiI_0m         
;
PROBLEM:Low Bond Precision on  C-C Bonds ...............    0.05333 Ang.
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
_vrf_PLAT780_mo_CuBiI_0m         
;
PROBLEM:Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
_vrf_PLAT987_mo_CuBiI_0m         
;
PROBLEM:The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE:This is due to the relatively non-strong diffraction of crystal.
However, this alert do not affect the main results in this manuscript.
;
# end Validation Reply Form

