# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_7059_auto
_database_code_depnum_ccdc_archive 'CCDC 2494063'
loop_
_audit_author_name
_audit_author_address
'Xin Yang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2025-10-08 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pb, 2(C3 H8 N6), 2(H2 O)'
_chemical_formula_sum            'C6 H20 I6 N12 O2 Pb'
_chemical_formula_weight         1260.93
_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 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.32180(10)
_cell_length_b                   18.6369(3)
_cell_length_c                   9.01090(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.159(2)
_cell_angle_gamma                90
_cell_volume                     1360.83(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      72.3810
_cell_measurement_theta_min      4.7380
_shelx_estimated_absorpt_T_max   0.058
_shelx_estimated_absorpt_T_min   0.027
_exptl_absorpt_coefficient_mu    65.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.644
_diffrn_reflns_theta_min         4.746
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    1.00    --  -40.70  38.00  30.00   99
  2  ω    -65.00 -38.00   1.00    1.00    --  -40.70  38.00 -60.00   27
  3  ω    -10.00  29.00   1.00    1.00    --  -40.70  38.00 -60.00   39
  4  ω     13.00  71.00   1.00    1.00    --   40.70 -99.00 150.00   58
  5  ω     76.00 156.00   1.00    5.00    --  104.23  30.00   0.00   80
  6  ω     37.00  92.00   1.00    5.00    --  104.23-125.00 -90.00   55
  7  ω     29.00 122.00   1.00    5.00    --  104.23 -30.00  30.00   93
  8  ω    114.00 143.00   1.00    5.00    --  104.23  61.00  90.00   29
  9  ω     68.00 111.00   1.00    5.00    --  104.23-125.00-180.00   43
 10  ω    139.00 170.00   1.00    5.00    --  104.23 125.00-150.00   31
 11  ω     33.00  99.00   1.00    5.00    --  104.23-125.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1727856000
_diffrn_orient_matrix_UB_12      0.0335567000
_diffrn_orient_matrix_UB_13      0.0198353000
_diffrn_orient_matrix_UB_21      0.0738118000
_diffrn_orient_matrix_UB_22      -0.0750432000
_diffrn_orient_matrix_UB_23      -0.0110319000
_diffrn_orient_matrix_UB_31      -0.0288219000
_diffrn_orient_matrix_UB_32      0.0085965000
_diffrn_orient_matrix_UB_33      -0.1741901000
_diffrn_oxdiff_digest_frames     
;
0101fef87d9bb151ec10cf90b47c72eddd000367f1d
;
_diffrn_oxdiff_digest_hkl        
;
0168c911046e585e44a5043f78e8d4102f7c2a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2477
_reflns_number_total             2620
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         2.201
_refine_diff_density_min         -4.631
_refine_diff_density_rms         0.417
_refine_ls_extinction_coef       0.00241(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N00C(H00G)
2.c X=CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), N00B(H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_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
Pb00 Pb 0.5000 0.5000 1.0000 0.0172(2) Uani 1 2 d S T P . .
I002 I 0.13540(5) 0.43989(2) 0.86501(6) 0.0216(2) Uani 1 1 d . . . . .
I003 I 0.55956(6) 0.38777(2) 1.27293(5) 0.0232(2) Uani 1 1 d . . . . .
I004 I 0.61574(6) 0.37801(3) 0.78931(6) 0.0263(2) Uani 1 1 d . . . . .
N006 N 0.1371(8) 0.2791(3) 0.3135(7) 0.0190(12) Uani 1 1 d . . . . .
N007 N 0.2609(7) 0.3645(3) 0.4964(7) 0.0167(11) Uani 1 1 d . . . . .
H007 H 0.3250 0.3729 0.5854 0.020 Uiso 1 1 calc R . . . .
N008 N -0.0567(9) 0.3193(4) 0.1059(9) 0.0299(15) Uani 1 1 d . . . . .
H00A H -0.0744 0.2755 0.0730 0.036 Uiso 1 1 calc R . . . .
H00B H -0.1112 0.3545 0.0544 0.036 Uiso 1 1 calc R . . . .
N009 N 0.2041(12) 0.4856(4) 0.4559(10) 0.0368(19) Uani 1 1 d . . . . .
H00C H 0.1486 0.5195 0.4004 0.044 Uiso 1 1 calc R . . . .
H00D H 0.2738 0.4963 0.5406 0.044 Uiso 1 1 calc R . . . .
C00A C 0.0522(9) 0.3322(4) 0.2329(9) 0.0187(14) Uani 1 1 d . . . . .
N00B N 0.3304(10) 0.2461(4) 0.5242(9) 0.0337(17) Uani 1 1 d . . . . .
H00E H 0.3232 0.2017 0.4936 0.040 Uiso 1 1 calc R . . . .
H00F H 0.3981 0.2577 0.6095 0.040 Uiso 1 1 calc R . . . .
N00C N 0.0762(9) 0.4024(3) 0.2825(8) 0.0247(14) Uani 1 1 d . . . . .
H00G H 0.0204 0.4364 0.2278 0.030 Uiso 1 1 calc R . . . .
C00D C 0.2394(9) 0.2956(4) 0.4418(9) 0.0190(14) Uani 1 1 d . . . . .
C00E C 0.1829(9) 0.4193(4) 0.4123(9) 0.0195(14) Uani 1 1 d . . . . .
O1 O -0.0888(9) 0.1711(4) 0.0441(8) 0.0390(15) Uani 1 1 d . . . . .
H1A H -0.1822 0.1598 -0.0143 0.059 Uiso 1 1 d G . . . .
H1B H -0.0966 0.1576 0.1334 0.059 Uiso 1 1 d G . . . .


_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
Pb00 I002 3.2032(4) 3_667 ?
Pb00 I002 3.2032(4) . ?
Pb00 I003 3.1802(5) 3_667 ?
Pb00 I003 3.1802(5) . ?
Pb00 I004 3.2456(5) . ?
Pb00 I004 3.2456(5) 3_667 ?
N006 C00A 1.332(10) . ?
N006 C00D 1.307(10) . ?
N007 H007 0.8700 . ?
N007 C00D 1.374(10) . ?
N007 C00E 1.346(10) . ?
N008 H00A 0.8700 . ?
N008 H00B 0.8700 . ?
N008 C00A 1.310(11) . ?
N009 H00C 0.8700 . ?
N009 H00D 0.8700 . ?
N009 C00E 1.298(11) . ?
C00A N00C 1.382(10) . ?
N00B H00E 0.8700 . ?
N00B H00F 0.8700 . ?
N00B C00D 1.311(10) . ?
N00C H00G 0.8700 . ?
N00C C00E 1.335(11) . ?
O1 H1A 0.8600 . ?
O1 H1B 0.8600 . ?

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
I002 Pb00 I002 180.0 . 3_667 ?
I002 Pb00 I004 94.907(13) 3_667 . ?
I002 Pb00 I004 85.093(12) . . ?
I002 Pb00 I004 94.908(13) . 3_667 ?
I002 Pb00 I004 85.092(12) 3_667 3_667 ?
I003 Pb00 I002 91.779(12) 3_667 3_667 ?
I003 Pb00 I002 91.779(12) . . ?
I003 Pb00 I002 88.221(12) 3_667 . ?
I003 Pb00 I002 88.222(12) . 3_667 ?
I003 Pb00 I003 180.0 . 3_667 ?
I003 Pb00 I004 88.676(13) 3_667 3_667 ?
I003 Pb00 I004 91.324(13) 3_667 . ?
I003 Pb00 I004 88.676(13) . . ?
I003 Pb00 I004 91.325(13) . 3_667 ?
I004 Pb00 I004 180.0 . 3_667 ?
C00D N006 C00A 117.8(6) . . ?
C00D N007 H007 120.0 . . ?
C00E N007 H007 120.0 . . ?
C00E N007 C00D 120.0(6) . . ?
H00A N008 H00B 120.0 . . ?
C00A N008 H00A 120.0 . . ?
C00A N008 H00B 120.0 . . ?
H00C N009 H00D 120.0 . . ?
C00E N009 H00C 120.0 . . ?
C00E N009 H00D 120.0 . . ?
N006 C00A N00C 120.5(7) . . ?
N008 C00A N006 121.0(7) . . ?
N008 C00A N00C 118.5(7) . . ?
H00E N00B H00F 120.0 . . ?
C00D N00B H00E 120.0 . . ?
C00D N00B H00F 120.0 . . ?
C00A N00C H00G 119.2 . . ?
C00E N00C C00A 121.7(6) . . ?
C00E N00C H00G 119.2 . . ?
N006 C00D N007 122.9(6) . . ?
N006 C00D N00B 120.8(7) . . ?
N00B C00D N007 116.3(7) . . ?
N009 C00E N007 122.5(8) . . ?
N009 C00E N00C 120.5(7) . . ?
N00C C00E N007 117.0(7) . . ?
H1A O1 H1B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.770
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_a23031604a0632
_database_code_depnum_ccdc_archive 'CCDC 2494064'
loop_
_audit_author_name
_audit_author_address
'Xin Yang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2025-10-08 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 I10, 8(H2 O), 2(C3 H8 N6)'
_chemical_formula_sum            'C6 H32 Bi2 I10 N12 O8'
_chemical_formula_weight         2087.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONIBi
_chemical_oxdiff_usercomment     YX
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.3908(5)
_cell_length_b                   9.9930(5)
_cell_length_c                   26.7613(12)
_cell_angle_alpha                95.723(4)
_cell_angle_beta                 94.650(4)
_cell_angle_gamma                110.042(5)
_cell_volume                     2081.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.6260
_cell_measurement_theta_min      3.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    75.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14425
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.950
_diffrn_reflns_theta_min         4.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  33.00   1.00    6.00    --  -41.52  38.00 -30.00   80
  2  ω   -114.00 -13.00   1.00    6.00    --  -41.52 -57.00-180.00  101
  3  ω      8.00  77.00   1.00    6.00    --   41.52 -99.00 -30.00   69
  4  ω    -21.00  72.00   1.00    6.00    --   41.52 -77.00  60.00   93
  5  ω     76.00 110.00   1.00   24.00    --  105.29-125.00  90.00   34
  6  ω     82.00 134.00   1.00   24.00    --  105.29 -61.00 -90.00   52
  7  ω    103.00 176.00   1.00   24.00    --  105.29  77.00 120.00   73
  8  ω     25.00 101.00   1.00   24.00    --  105.29 -94.00 -60.00   76
  9  ω     40.00  71.00   1.00   24.00    --  105.29-125.00 -90.00   31
 10  ω     35.00 119.00   1.00   24.00    --  105.29 -45.00  60.00   84
 11  ω    100.00 127.00   1.00   24.00    --  105.29 -61.00  90.00   27
 12  ω     19.00 169.00   1.00   24.00    --  105.29   0.00 -60.00  150
 13  ω     66.00 106.00   1.00   24.00    --  105.29 -94.00 150.00   40
 14  ω    143.00 178.00   1.00   24.00    --  105.29  77.00  90.00   35
 15  ω    143.00 168.00   1.00   24.00    --  105.29  77.00-180.00   25
 16  ω     33.00 112.00   1.00   24.00    --  105.29-125.00 -60.00   79
 17  ω     31.00 109.00   1.00   24.00    --  105.29-107.00 103.54   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1413510000
_diffrn_orient_matrix_UB_12      0.0630270000
_diffrn_orient_matrix_UB_13      -0.0103259000
_diffrn_orient_matrix_UB_21      0.0686337000
_diffrn_orient_matrix_UB_22      0.1050108000
_diffrn_orient_matrix_UB_23      0.0495125000
_diffrn_orient_matrix_UB_31      0.1187210000
_diffrn_orient_matrix_UB_32      0.1115246000
_diffrn_orient_matrix_UB_33      -0.0289950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5702
_reflns_number_total             7909
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.866
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4C,H4D), O5(H5C,H5D), O6(H6C,H6D),
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N7(H7), N9(H9)
3.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.72290(5) 0.67558(4) 0.67297(2) 0.01125(9) Uani 1 1 d . . . . .
Bi2 Bi 0.68712(5) 0.82387(4) 0.83862(2) 0.01137(9) Uani 1 1 d . . . . .
I1 I 0.42588(9) 0.67378(8) 0.73681(2) 0.01720(15) Uani 1 1 d . . . . .
I2 I 0.98445(9) 0.81442(8) 0.77074(2) 0.01525(14) Uani 1 1 d . . . . .
I3 I 0.67547(10) 0.37724(8) 0.69826(3) 0.02105(16) Uani 1 1 d . . . . .
I4 I 0.47366(10) 0.54642(8) 0.57772(3) 0.02108(15) Uani 1 1 d . . . . .
I5 I 1.02467(9) 0.67988(8) 0.61751(3) 0.01718(14) Uani 1 1 d . . . . .
I6 I 0.76028(9) 0.98226(7) 0.64574(3) 0.01666(14) Uani 1 1 d . . . . .
I7 I 0.66715(10) 0.53635(8) 0.87204(3) 0.01933(15) Uani 1 1 d . . . . .
I8 I 0.38324(9) 0.82509(8) 0.88896(3) 0.01917(15) Uani 1 1 d . . . . .
I9 I 0.94018(9) 0.96767(8) 0.92813(2) 0.01751(15) Uani 1 1 d . . . . .
I10 I 0.72315(10) 1.11773(8) 0.80733(3) 0.01796(15) Uani 1 1 d . . . . .
O1 O 0.0115(14) 0.3426(11) 0.5401(4) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.0132 0.4019 0.5654 0.050 Uiso 1 1 d R U . . .
H1B H -0.0883 0.2796 0.5330 0.050 Uiso 1 1 d R U . . .
O2 O 0.3712(12) 0.0002(11) 0.7015(4) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.4532 0.0198 0.7251 0.042 Uiso 1 1 d R U . . .
H2B H 0.2831 -0.0479 0.7142 0.042 Uiso 1 1 d R U . . .
N1 N 0.1798(12) 0.1653(10) 0.5649(3) 0.0122(17) Uani 1 1 d . U . . .
H1 H 0.1262 0.2270 0.5681 0.015 Uiso 1 1 calc R U . . .
N2 N 0.3223(12) 0.0298(10) 0.5994(3) 0.0132(18) Uani 1 1 d . U . . .
H2 H 0.3729 0.0084 0.6259 0.016 Uiso 1 1 calc R U . . .
N3 N 0.2706(13) 0.0108(11) 0.5102(4) 0.019(2) Uani 1 1 d . U . . .
N4 N 0.2252(13) 0.1751(11) 0.6513(4) 0.018(2) Uani 1 1 d . U . . .
H4A H 0.2700 0.1509 0.6783 0.022 Uiso 1 1 calc R U . . .
H4B H 0.1701 0.2356 0.6547 0.022 Uiso 1 1 calc R U . . .
N5 N 0.3911(13) -0.1332(11) 0.5472(4) 0.020(2) Uani 1 1 d . U . . .
H5A H 0.3946 -0.1743 0.5169 0.024 Uiso 1 1 calc R U . . .
H5B H 0.4297 -0.1614 0.5743 0.024 Uiso 1 1 calc R U . . .
N6 N 0.1507(14) 0.1602(12) 0.4781(4) 0.023(2) Uani 1 1 d . U . . .
H6A H 0.1594 0.1262 0.4472 0.027 Uiso 1 1 calc R U . . .
H6B H 0.1060 0.2276 0.4828 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2406(14) 0.1208(12) 0.6059(4) 0.013(2) Uani 1 1 d . U . . .
C2 C 0.2046(13) 0.1102(11) 0.5172(4) 0.0099(19) Uani 1 1 d . U . . .
C3 C 0.3296(15) -0.0318(13) 0.5520(4) 0.017(2) Uani 1 1 d . U . . .
O3 O 0.0755(15) 0.3715(12) 0.6697(5) 0.044(3) Uani 1 1 d . . . . .
H3A H -0.0174 0.3794 0.6775 0.066 Uiso 1 1 d R U . . .
H3B H 0.1596 0.4424 0.6851 0.066 Uiso 1 1 d R U . . .
O4 O -0.3387(14) 0.2679(14) 0.5585(4) 0.043(3) Uani 1 1 d . . . . .
H4C H -0.3271 0.2672 0.5903 0.065 Uiso 1 1 d R U . . .
H4D H -0.3897 0.3269 0.5543 0.065 Uiso 1 1 d R U . . .
O5 O 0.6424(13) 0.1689(12) 0.9626(4) 0.032(2) Uani 1 1 d . . . . .
H5C H 0.6739 0.0986 0.9539 0.048 Uiso 1 1 d R U . . .
H5D H 0.7200 0.2359 0.9822 0.048 Uiso 1 1 d R U . . .
N7 N 0.3812(12) 0.2360(11) 0.9198(3) 0.0142(18) Uani 1 1 d . . . . .
H7 H 0.4598 0.1969 0.9242 0.017 Uiso 1 1 calc R U . . .
N8 N 0.2290(13) 0.3735(11) 0.9571(4) 0.018(2) Uani 1 1 d . . . . .
N9 N 0.1928(13) 0.3010(11) 0.8684(3) 0.0160(19) Uani 1 1 d . . . . .
H9 H 0.1393 0.2981 0.8384 0.019 Uiso 1 1 calc R U . . .
N10 N 0.4140(14) 0.3012(11) 1.0052(4) 0.020(2) Uani 1 1 d . . . . .
H10A H 0.3938 0.3462 1.0326 0.024 Uiso 1 1 calc R U . . .
H10B H 0.4858 0.2547 1.0076 0.024 Uiso 1 1 calc R U . . .
N11 N 0.0587(15) 0.4480(13) 0.9029(4) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.0324 0.4927 0.9292 0.029 Uiso 1 1 calc R U . . .
H11B H 0.0152 0.4508 0.8721 0.029 Uiso 1 1 calc R U . . .
N12 N 0.3351(14) 0.1609(12) 0.8326(4) 0.022(2) Uani 1 1 d . . . . .
H12A H 0.2848 0.1606 0.8024 0.027 Uiso 1 1 calc R U . . .
H12B H 0.4072 0.1150 0.8360 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3363(15) 0.3036(13) 0.9603(4) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.1621(15) 0.3775(12) 0.9095(4) 0.016(2) Uani 1 1 d . . . . .
C6 C 0.3026(14) 0.2300(11) 0.8726(4) 0.0101(19) Uani 1 1 d . . . . .
O6 O -0.0445(12) 0.3347(10) 1.0207(3) 0.0226(18) Uani 1 1 d . . . . .
H6C H -0.0091 0.3081 0.9939 0.034 Uiso 1 1 d R U . . .
H6D H -0.0434 0.2764 1.0416 0.034 Uiso 1 1 d R U . . .
O7 O 0.0417(14) 0.4696(11) 0.7987(4) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.0654 0.5601 0.8028 0.048 Uiso 1 1 d R U . . .
H7B H -0.0525 0.4289 0.7796 0.048 Uiso 1 1 d R U . . .
O8 O 0.1335(13) 0.2173(11) 0.7565(4) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.1973 0.2906 0.7449 0.045 Uiso 1 1 d R U . . .
H8B H 0.0513 0.2409 0.7660 0.045 Uiso 1 1 d 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 I1 3.1298(8) . ?
Bi1 I2 3.1377(8) . ?
Bi1 I3 3.0229(8) . ?
Bi1 I4 3.0277(9) . ?
Bi1 I5 3.0272(8) . ?
Bi1 I6 3.1377(8) . ?
Bi2 I1 3.2312(9) . ?
Bi2 I2 3.2241(8) . ?
Bi2 I7 3.0479(8) . ?
Bi2 I8 2.9817(8) . ?
Bi2 I9 2.9511(8) . ?
Bi2 I10 3.0559(8) . ?
O1 H1A 0.8495 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8499 . ?
N1 H1 0.8800 . ?
N1 C1 1.350(14) . ?
N1 C2 1.400(13) . ?
N2 H2 0.8800 . ?
N2 C1 1.320(15) . ?
N2 C3 1.369(14) . ?
N3 C2 1.297(16) . ?
N3 C3 1.352(16) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C1 1.315(15) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C3 1.285(16) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C2 1.317(14) . ?
O3 H3A 0.8503 . ?
O3 H3B 0.8499 . ?
O4 H4C 0.8505 . ?
O4 H4D 0.8498 . ?
O5 H5C 0.8504 . ?
O5 H5D 0.8503 . ?
N7 H7 0.8800 . ?
N7 C4 1.365(14) . ?
N7 C6 1.363(14) . ?
N8 C4 1.318(16) . ?
N8 C5 1.360(14) . ?
N9 H9 0.8800 . ?
N9 C5 1.369(15) . ?
N9 C6 1.346(15) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.326(16) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C5 1.303(16) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N12 C6 1.314(15) . ?
O6 H6C 0.8504 . ?
O6 H6D 0.8499 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8507 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8501 . ?

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
I1 Bi1 I2 89.02(2) . . ?
I1 Bi1 I6 91.03(2) . . ?
I3 Bi1 I1 87.86(2) . . ?
I3 Bi1 I2 90.96(2) . . ?
I3 Bi1 I4 89.98(2) . . ?
I3 Bi1 I5 91.11(2) . . ?
I3 Bi1 I6 178.28(3) . . ?
I4 Bi1 I1 91.48(2) . . ?
I4 Bi1 I2 178.95(2) . . ?
I4 Bi1 I6 88.75(2) . . ?
I5 Bi1 I1 176.34(2) . . ?
I5 Bi1 I2 87.48(2) . . ?
I5 Bi1 I4 92.03(2) . . ?
I5 Bi1 I6 90.08(2) . . ?
I6 Bi1 I2 90.33(2) . . ?
I2 Bi2 I1 85.79(2) . . ?
I7 Bi2 I1 93.08(2) . . ?
I7 Bi2 I2 90.22(2) . . ?
I7 Bi2 I10 177.51(3) . . ?
I8 Bi2 I1 87.14(2) . . ?
I8 Bi2 I2 172.68(2) . . ?
I8 Bi2 I7 92.05(2) . . ?
I8 Bi2 I10 89.36(2) . . ?
I9 Bi2 I1 176.91(2) . . ?
I9 Bi2 I2 91.44(2) . . ?
I9 Bi2 I7 88.29(2) . . ?
I9 Bi2 I8 95.58(2) . . ?
I9 Bi2 I10 89.53(2) . . ?
I10 Bi2 I1 89.04(2) . . ?
I10 Bi2 I2 88.63(2) . . ?
Bi1 I1 Bi2 92.58(2) . . ?
Bi1 I2 Bi2 92.57(2) . . ?
H1A O1 H1B 109.4 . . ?
H2A O2 H2B 104.7 . . ?
C1 N1 H1 121.1 . . ?
C1 N1 C2 117.8(9) . . ?
C2 N1 H1 121.1 . . ?
C1 N2 H2 119.5 . . ?
C1 N2 C3 121.1(10) . . ?
C3 N2 H2 119.5 . . ?
C2 N3 C3 117.1(10) . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C3 N5 H5A 120.0 . . ?
C3 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
N2 C1 N1 119.0(10) . . ?
N4 C1 N1 119.2(10) . . ?
N4 C1 N2 121.7(10) . . ?
N3 C2 N1 123.4(9) . . ?
N3 C2 N6 120.0(10) . . ?
N6 C2 N1 116.5(10) . . ?
N3 C3 N2 120.9(11) . . ?
N5 C3 N2 119.4(10) . . ?
N5 C3 N3 119.6(11) . . ?
H3A O3 H3B 109.5 . . ?
H4C O4 H4D 104.6 . . ?
H5C O5 H5D 112.1 . . ?
C4 N7 H7 120.4 . . ?
C6 N7 H7 120.4 . . ?
C6 N7 C4 119.1(10) . . ?
C4 N8 C5 115.8(10) . . ?
C5 N9 H9 119.1 . . ?
C6 N9 H9 119.1 . . ?
C6 N9 C5 121.8(10) . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C5 N11 H11A 120.0 . . ?
C5 N11 H11B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C6 N12 H12A 120.0 . . ?
C6 N12 H12B 120.0 . . ?
N8 C4 N7 124.6(11) . . ?
N8 C4 N10 119.5(11) . . ?
N10 C4 N7 115.8(11) . . ?
N8 C5 N9 121.0(10) . . ?
N11 C5 N8 119.7(11) . . ?
N11 C5 N9 119.1(10) . . ?
N9 C6 N7 117.1(10) . . ?
N12 C6 N7 121.7(10) . . ?
N12 C6 N9 121.1(10) . . ?
H6C O6 H6D 108.0 . . ?
H7A O7 H7B 109.6 . . ?
H8A O8 H8B 104.8 . . ?

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
O1 H1A O3 0.85 2.86 3.435(17) 126.1 .
O1 H1B N3 0.85 2.85 3.563(15) 143.1 2_556
O1 H1B N5 0.85 3.02 3.761(16) 146.4 2_556
O1 H1B O4 0.85 2.23 2.870(15) 132.1 .
N1 H1 O1 0.88 1.91 2.715(14) 151.6 .
N1 H1 O3 0.88 3.08 3.654(16) 124.8 .
N2 H2 O2 0.88 2.03 2.790(12) 143.6 .
N4 H4A O2 0.88 2.09 2.833(14) 142.2 .
N4 H4B O3 0.88 1.82 2.696(16) 172.2 .
N5 H5A O4 0.88 2.08 2.939(15) 164.7 2_556
N6 H6B O1 0.88 2.18 2.935(15) 142.9 .
O5 H5D O6 0.85 2.02 2.811(14) 155.1 1_655
N7 H7 O5 0.88 1.89 2.706(14) 152.9 .
N9 H9 O7 0.88 2.43 3.104(14) 133.3 .
N9 H9 O8 0.88 2.25 2.981(13) 140.4 .
N10 H10B O5 0.88 2.18 2.917(16) 141.6 .
N11 H11A O6 0.88 2.04 2.871(15) 156.1 2_567
N11 H11B O7 0.88 2.02 2.814(14) 150.3 .
N12 H12A O2 0.88 3.26 3.790(14) 120.9 .
N12 H12A O8 0.88 1.95 2.766(15) 152.6 .
O6 H6C N8 0.85 2.22 2.910(13) 137.9 .
O6 H6C N11 0.85 2.93 3.528(12) 129.4 .
O8 H8B O7 0.85 2.39 3.021(15) 131.0 .

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 C2 N3 5.6(16) . . . . ?
C1 N1 C2 N6 -177.1(10) . . . . ?
C1 N2 C3 N3 7.7(17) . . . . ?
C1 N2 C3 N5 -171.3(11) . . . . ?
C2 N1 C1 N2 1.0(15) . . . . ?
C2 N1 C1 N4 177.3(10) . . . . ?
C2 N3 C3 N2 -1.2(17) . . . . ?
C2 N3 C3 N5 177.7(11) . . . . ?
C3 N2 C1 N1 -7.3(16) . . . . ?
C3 N2 C1 N4 176.5(10) . . . . ?
C3 N3 C2 N1 -5.3(16) . . . . ?
C3 N3 C2 N6 177.5(11) . . . . ?
C4 N7 C6 N9 4.7(15) . . . . ?
C4 N7 C6 N12 -176.9(11) . . . . ?
C4 N8 C5 N9 6.2(17) . . . . ?
C4 N8 C5 N11 -178.1(11) . . . . ?
C5 N8 C4 N7 -0.6(18) . . . . ?
C5 N8 C4 N10 176.5(10) . . . . ?
C5 N9 C6 N7 0.7(15) . . . . ?
C5 N9 C6 N12 -177.7(10) . . . . ?
C6 N7 C4 N8 -4.9(17) . . . . ?
C6 N7 C4 N10 177.9(10) . . . . ?
C6 N9 C5 N8 -6.4(17) . . . . ?
C6 N9 C5 N11 177.8(11) . . . . ?

_olex2_date_sample_data_collection 2023-03-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.253
_oxdiff_exptl_absorpt_empirical_full_min 0.635
