# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lz50114_0m
_database_code_depnum_ccdc_archive 'CCDC 2190159'
loop_
_audit_author_name
_audit_author_address
'Zhou Li'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-07-14 deposited with the CCDC.	2022-10-16 downloaded from the CCDC.
;
_audit_creation_date             2022-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Bi I8, 4(C3 H9 I N)'
_chemical_formula_sum            'C12 H36 Ag Bi I12 N4'
_chemical_formula_weight         2076.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7529(4)
_cell_length_b                   9.4129(5)
_cell_length_c                   12.3100(7)
_cell_angle_alpha                90.413(2)
_cell_angle_beta                 95.125(2)
_cell_angle_gamma                90.237(2)
_cell_volume                     1010.13(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.008
_shelx_estimated_absorpt_T_min   0.007
_exptl_absorpt_coefficient_mu    14.014
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3313
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.4443.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_size_max          70
_exptl_crystal_size_mid          60
_exptl_crystal_size_min          10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.718
_diffrn_ambient_temperature      299.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             4652
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.452
_refine_ls_extinction_coef       0.0081(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.050
_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)+(0.1100P)²+2.0313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00D,H00E), C00E(H00F,H00G), C3(H3A,
 H3B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 N009(H00A,H00B,H00C), N00A(H00H,H00I,H00J)
;
_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
Bi01 Bi 0.500000 1.000000 0.500000 0.02891(17) Uani 1 2 d S T P . .
I002 I 0.95827(8) 0.47215(7) 0.28207(5) 0.0425(2) Uani 1 1 d . . . . .
I003 I 0.78676(7) 1.19329(7) 0.52236(6) 0.0421(2) Uani 1 1 d . . . . .
I004 I 0.54585(8) 0.95613(7) 0.74706(5) 0.0428(2) Uani 1 1 d . . . . .
I005 I 0.69961(7) 0.73462(7) 0.47493(6) 0.0447(2) Uani 1 1 d . . . . .
I006 I 0.89399(9) -0.29238(8) -0.02328(7) 0.0548(2) Uani 1 1 d . . . . .
I007 I 0.61145(9) 0.22160(9) 1.01656(6) 0.0542(2) Uani 1 1 d . . . . .
Ag08 Ag 1.000000 0.500000 0.500000 0.0819(5) Uani 1 2 d S T P . .
N009 N 1.0458(11) 0.0965(10) 0.3055(9) 0.053(2) Uani 1 1 d . . . . .
H00A H 1.076258 0.161673 0.259944 0.064 Uiso 1 1 calc GR . . . .
H00B H 1.122872 0.037566 0.323976 0.064 Uiso 1 1 calc GR . . . .
H00C H 1.016940 0.139057 0.365058 0.064 Uiso 1 1 calc GR . . . .
N00A N 0.4481(11) 0.5842(11) 0.6817(8) 0.053(2) Uani 1 1 d . . . . .
H00H H 0.480610 0.659988 0.647375 0.063 Uiso 1 1 calc GR . . . .
H00I H 0.390759 0.612095 0.733985 0.063 Uiso 1 1 calc GR . . . .
H00J H 0.392570 0.528781 0.634251 0.063 Uiso 1 1 calc GR . . . .
C00B C 0.5378(12) 0.4165(13) 0.8248(9) 0.050(3) Uani 1 1 d . . . . .
H00K H 0.497034 0.477852 0.878775 0.061 Uiso 1 1 calc R . . . .
H00L H 0.457991 0.349170 0.799399 0.061 Uiso 1 1 calc R . . . .
C00C C 0.6728(13) 0.3368(13) 0.8774(11) 0.055(3) Uani 1 1 d . . . . .
H00M H 0.754810 0.403247 0.899722 0.066 Uiso 1 1 calc R . . . .
H00N H 0.710142 0.271085 0.824891 0.066 Uiso 1 1 calc R . . . .
C00D C 0.9642(13) -0.0839(12) 0.1643(11) 0.055(3) Uani 1 1 d . . . . .
H00D H 1.014547 -0.029804 0.110883 0.066 Uiso 1 1 calc R . . . .
H00E H 1.037511 -0.151562 0.197044 0.066 Uiso 1 1 calc R . . . .
C00E C 0.8313(13) -0.1623(15) 0.1084(11) 0.061(3) Uani 1 1 d . . . . .
H00F H 0.754562 -0.094523 0.080633 0.073 Uiso 1 1 calc R . . . .
H00G H 0.785644 -0.221672 0.161026 0.073 Uiso 1 1 calc R . . . .
C3 C 0.5793(12) 0.5055(12) 0.7296(10) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.660529 0.571575 0.754449 0.061 Uiso 1 1 calc R . . . .
H3B H 0.617363 0.444087 0.674585 0.061 Uiso 1 1 calc R . . . .
C6 C 0.9160(12) 0.0159(14) 0.2518(12) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.840563 0.081834 0.219276 0.073 Uiso 1 1 calc R . . . .
H6B H 0.867922 -0.038625 0.306071 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi01 I003 3.0851(6) . ?
Bi01 I003 3.0851(6) 2_676 ?
Bi01 I004 3.0631(6) . ?
Bi01 I004 3.0631(6) 2_676 ?
Bi01 I005 3.0837(6) 2_676 ?
Bi01 I005 3.0837(6) . ?
I002 Ag08 2.6857(7) . ?
I005 Ag08 3.4349(6) . ?
I006 C00E 2.136(12) . ?
I007 C00C 2.141(12) . ?
N009 C6 1.468(14) . ?
N00A C3 1.452(14) . ?
C00B C00C 1.502(14) . ?
C00B C3 1.515(15) . ?
C00D C00E 1.488(16) . ?
C00D C6 1.513(16) . ?

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
I003 Bi01 I003 180.0 2_676 . ?
I004 Bi01 I003 92.205(18) . 2_676 ?
I004 Bi01 I003 87.795(18) . . ?
I004 Bi01 I003 92.206(18) 2_676 . ?
I004 Bi01 I003 87.794(18) 2_676 2_676 ?
I004 Bi01 I004 180.00(2) . 2_676 ?
I004 Bi01 I005 92.375(19) . 2_676 ?
I004 Bi01 I005 92.376(19) 2_676 . ?
I004 Bi01 I005 87.624(19) . . ?
I004 Bi01 I005 87.625(19) 2_676 2_676 ?
I005 Bi01 I003 91.184(19) . . ?
I005 Bi01 I003 88.816(19) 2_676 . ?
I005 Bi01 I003 91.184(19) 2_676 2_676 ?
I005 Bi01 I003 88.816(18) . 2_676 ?
I005 Bi01 I005 180.0 2_676 . ?
Bi01 I005 Ag08 162.17(2) . . ?
I002 Ag08 I002 180.0 2_766 . ?
I002 Ag08 I005 86.199(18) . . ?
I002 Ag08 I005 93.802(18) 2_766 . ?
C00C C00B C3 112.4(9) . . ?
C00B C00C I007 111.1(7) . . ?
C00E C00D C6 112.0(9) . . ?
C00D C00E I006 112.7(8) . . ?
N00A C3 C00B 111.5(9) . . ?
N009 C6 C00D 112.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
