# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2379968'
loop_
_audit_author_name
_audit_author_address
'Huakai Li'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pb2, 2(C8 H15 Cl N O)'
_chemical_formula_sum            'C16 H30 Cl2 I6 N2 O2 Pb2'
_chemical_formula_weight         1529.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pb I C H N O Cl'
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8334(5)
_cell_length_b                   17.2270(7)
_cell_length_c                   8.0612(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.576(4)
_cell_angle_gamma                90
_cell_volume                     1624.93(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6023
_cell_measurement_temperature    301.20(10)
_cell_measurement_theta_max      30.8660
_cell_measurement_theta_min      2.1000
_shelx_estimated_absorpt_T_max   0.294
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    16.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15633
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.681
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.805
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.20(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  20.00   0.50    0.46    --   -5.38 -80.00 -36.00   80
  2  ω    -29.00  -3.00   0.50    0.46    --   -5.38  80.00  86.00   52
  3  ω    -18.00  14.00   0.50    0.46    --   -5.38 -99.00-150.00   64
  4  ω    -15.00  23.00   0.50    0.46    --   -5.38 -99.00 -90.00   76
  5  ω    -18.00  29.00   0.50    0.46    --    4.75 -99.00-120.00   94
  6  ω    -14.00  35.00   0.50    0.46    --    4.75 -99.00 -60.00   98
  7  ω    -17.00  27.00   0.50    0.46    --    4.75 -99.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0342806000
_diffrn_orient_matrix_UB_12      -0.0320555000
_diffrn_orient_matrix_UB_13      -0.0261859000
_diffrn_orient_matrix_UB_21      -0.0818681000
_diffrn_orient_matrix_UB_22      -0.0150047000
_diffrn_orient_matrix_UB_23      -0.0169738000
_diffrn_orient_matrix_UB_31      -0.0059898000
_diffrn_orient_matrix_UB_32      0.0210450000
_diffrn_orient_matrix_UB_33      -0.0519822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.795
_reflns_Friedel_fraction_max     0.553
_reflns_number_gt                5256
_reflns_number_total             10170
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(11)
_refine_ls_extinction_coef       0.00151(11)
_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   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         10170
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.952
_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)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.955(11)
 0.045(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 O18-C00L = O16-C17
 1.45 with sigma of 0.002
 C00L-C00D = C00K-C00E = C00M-C00L = C00M-C00K = C18-C00H = C18-C00M = C17-
 C00F = C19-C00O = C17-C00N = C1-C00N = C1-C00J = C00O-C00N
 1.54 with sigma of 0.0002
4. Rigid bond restraints
 O18, C00L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
O18 \\sim C00L \\sim C17 \\sim O16: within 2A with sigma of 0.1 and sigma for
terminal atoms of 0.2 within 2A
6.a Riding coordinates:
 O16(H16)
6.b Ternary CH refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00s), C17(H17)
6.c Secondary CH2 refined with riding coordinates:
 C00D(H00a,H00b), C00E(H00c,H00d), C00F(H00k,H00n), C00G(H00o,H00p), C00H(H00e,
 H00f), C00I(H00g,H00h), C00J(H00q,H00r), C00K(H00i,H00j), C00O(H00t,H00u),
 C18(H18a,H18b), C19(H19a,H19b), C1(H1a,H1b)
6.d Idealised tetrahedral OH refined as rotating group:
 O18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pb01 Pb 0.28029(6) 0.4986(2) 1.29605(8) 0.03911(15) Uani 1 1 d . . . . .
Pb02 Pb 0.28093(6) 0.5011(2) 0.79494(9) 0.03941(15) Uani 1 1 d . . . . .
I003 I 0.28937(9) 0.6461(3) 1.53391(13) 0.0501(3) Uani 1 1 d . . . . .
I004 I 0.46451(10) 0.4227(3) 0.59930(15) 0.0488(3) Uani 1 1 d . . . . .
I005 I 0.10004(9) 0.5825(3) 1.01430(15) 0.0448(3) Uani 1 1 d . . . . .
I006 I 0.09301(10) 0.4263(3) 0.51146(15) 0.0519(3) Uani 1 1 d . . . . .
I007 I 0.46509(10) 0.5738(3) 1.09584(16) 0.0521(3) Uani 1 1 d . . . . .
I008 I 0.26971(9) 0.3557(3) 1.03171(12) 0.0482(3) Uani 1 1 d . . . . .
Cl09 Cl 0.6030(4) 0.6596(4) 0.7779(6) 0.0665(13) Uani 1 1 d . . . . .
Cl0A Cl 0.5961(4) 0.3451(4) 0.2618(7) 0.0756(14) Uani 1 1 d . . . . .
N00B N 0.7268(11) 0.3280(7) 0.0178(18) 0.040(3) Uani 1 1 d . . . . .
N00C N 0.7222(9) 0.6723(8) 0.5158(18) 0.038(3) Uani 1 1 d . . . . .
C00D C 0.8335(7) 0.6880(8) 0.6368(14) 0.051(4) Uani 1 1 d D . . . .
H00A H 0.846174 0.743353 0.650970 0.061 Uiso 1 1 calc R U . . .
H00B H 0.829566 0.665096 0.745736 0.061 Uiso 1 1 calc R U . . .
C00E C 0.7272(7) 0.7139(8) 0.3478(14) 0.055(5) Uani 1 1 d D . . . .
H00C H 0.656484 0.704514 0.272910 0.066 Uiso 1 1 calc R U . . .
H00D H 0.733726 0.769376 0.367551 0.066 Uiso 1 1 calc R U . . .
C00F C 0.7310(6) 0.4155(7) -0.0105(17) 0.045(4) Uani 1 1 d D . . . .
H00K H 0.711494 0.442939 0.086338 0.054 Uiso 1 1 calc R U . . .
H00N H 0.676724 0.430054 -0.107866 0.054 Uiso 1 1 calc R U . . .
C00G C 0.6170(14) 0.3078(9) 0.070(3) 0.058(5) Uani 1 1 d . . . . .
H00O H 0.611041 0.251745 0.073697 0.069 Uiso 1 1 calc R U . . .
H00P H 0.556107 0.326371 -0.015137 0.069 Uiso 1 1 calc R U . . .
C00H C 0.7104(8) 0.5887(8) 0.4913(14) 0.058(5) Uani 1 1 d D . . . .
H00E H 0.634894 0.577030 0.431797 0.070 Uiso 1 1 calc R U . . .
H00F H 0.718427 0.562993 0.599565 0.070 Uiso 1 1 calc R U . . .
C00I C 0.6229(14) 0.7058(11) 0.592(2) 0.065(5) Uani 1 1 d . . . . .
H00G H 0.553523 0.701023 0.511920 0.078 Uiso 1 1 calc R U . . .
H00H H 0.636536 0.760563 0.614378 0.078 Uiso 1 1 calc R U . . .
C00J C 0.7312(7) 0.2880(8) -0.1452(13) 0.051(4) Uani 1 1 d D . . . .
H00Q H 0.661679 0.298636 -0.221971 0.062 Uiso 1 1 calc R U . . .
H00R H 0.736768 0.232390 -0.127492 0.062 Uiso 1 1 calc R U . . .
C00K C 0.8283(7) 0.6865(5) 0.2626(11) 0.096(8) Uani 1 1 d D . . . .
H00I H 0.880124 0.729293 0.252006 0.115 Uiso 1 1 calc R U . . .
H00J H 0.801181 0.666212 0.151546 0.115 Uiso 1 1 calc R U . . .
C00L C 0.9302(6) 0.6505(6) 0.5562(8) 0.068(4) Uani 1 1 d D U . . .
H00L H 0.961326 0.606267 0.624737 0.081 Uiso 1 1 calc R U . . .
C00M C 0.8892(7) 0.6225(3) 0.3758(7) 0.059(4) Uani 1 1 d D . . . .
H00M H 0.953821 0.601885 0.326289 0.071 Uiso 1 1 calc R U . . .
C00N C 0.9151(7) 0.3636(3) -0.0888(8) 0.052(4) Uani 1 1 d D . . . .
H00S H 0.986646 0.377095 -0.129521 0.062 Uiso 1 1 calc R U . . .
C00O C 0.9377(6) 0.3136(6) 0.0710(9) 0.055(4) Uani 1 1 d D . . . .
H00T H 0.991794 0.339500 0.155245 0.066 Uiso 1 1 calc R U . . .
H00U H 0.969858 0.263905 0.045711 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8017(6) 0.5577(4) 0.3906(13) 0.080(6) Uani 1 1 d D . . . .
H18A H 0.765928 0.541712 0.279744 0.096 Uiso 1 1 calc R U . . .
H18B H 0.839736 0.513057 0.447001 0.096 Uiso 1 1 calc R U . . .
O18 O 1.0169(15) 0.7102(10) 0.562(3) 0.143(7) Uani 1 1 d D U . . .
H18 H 1.060471 0.699602 0.495027 0.215 Uiso 1 1 calc R U . . .
O16 O 0.8378(13) 0.4951(8) -0.1689(19) 0.120(6) Uani 1 1 d D U . . .
H16 H 0.889335 0.524238 -0.187379 0.180 Uiso 1 1 d R U . . .
C17 C 0.8533(5) 0.4366(3) -0.0384(13) 0.069(5) Uani 1 1 d D U . . .
H17 H 0.895430 0.458633 0.064643 0.083 Uiso 1 1 calc R U . . .
C19 C 0.8236(6) 0.3011(10) 0.1375(15) 0.053(4) Uani 1 1 d D . . . .
H19A H 0.814167 0.246306 0.159568 0.064 Uiso 1 1 calc R U . . .
H19B H 0.825191 0.328915 0.242388 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8354(6) 0.3170(6) -0.2212(9) 0.066(5) Uani 1 1 d D . . . .
H1A H 0.876365 0.273142 -0.258511 0.079 Uiso 1 1 calc R U . . .
H1B H 0.810100 0.349689 -0.317652 0.079 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
Pb01 I003 3.1743(13) . ?
Pb01 I004 3.2940(14) 1_556 ?
Pb01 I005 3.2169(13) . ?
Pb01 I006 3.2600(13) 1_556 ?
Pb01 I007 3.1806(12) . ?
Pb01 I008 3.2464(13) . ?
Pb02 I003 3.2771(13) 1_554 ?
Pb02 I004 3.1704(12) . ?
Pb02 I005 3.2870(13) . ?
Pb02 I006 3.2110(14) . ?
Pb02 I007 3.2599(14) . ?
Pb02 I008 3.1632(13) . ?
Cl09 C00I 1.741(17) . ?
Cl0A C00G 1.728(19) . ?
N00B C00F 1.525(17) . ?
N00B C00G 1.465(18) . ?
N00B C00J 1.491(17) . ?
N00B C19 1.459(18) . ?
N00C C00D 1.540(16) . ?
N00C C00E 1.541(17) . ?
N00C C00H 1.458(18) . ?
N00C C00I 1.520(18) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00L 1.5400(3) . ?
C00E H00C 0.9700 . ?
C00E H00D 0.9700 . ?
C00E C00K 1.5400(3) . ?
C00F H00K 0.9700 . ?
C00F H00N 0.9700 . ?
C00F C17 1.5400(3) . ?
C00G H00O 0.9700 . ?
C00G H00P 0.9700 . ?
C00H H00E 0.9700 . ?
C00H H00F 0.9700 . ?
C00H C18 1.5400(3) . ?
C00I H00G 0.9700 . ?
C00I H00H 0.9700 . ?
C00J H00Q 0.9700 . ?
C00J H00R 0.9700 . ?
C00J C1 1.5400(3) . ?
C00K H00I 0.9700 . ?
C00K H00J 0.9700 . ?
C00K C00M 1.5400(3) . ?
C00L H00L 0.9800 . ?
C00L C00M 1.5400(3) . ?
C00L O18 1.449(3) . ?
C00M H00M 0.9800 . ?
C00M C18 1.5400(3) . ?
C00N H00S 0.9800 . ?
C00N C00O 1.5400(3) . ?
C00N C17 1.5400(3) . ?
C00N C1 1.5400(3) . ?
C00O H00T 0.9700 . ?
C00O H00U 0.9700 . ?
C00O C19 1.5400(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O18 H18 0.8200 . ?
O16 H16 0.8199 . ?
O16 C17 1.449(3) . ?
C17 H17 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I003 Pb01 I004 84.86(4) . 1_556 ?
I003 Pb01 I005 91.52(3) . . ?
I003 Pb01 I006 87.05(3) . 1_556 ?
I003 Pb01 I007 90.97(3) . . ?
I003 Pb01 I008 176.19(4) . . ?
I005 Pb01 I004 176.38(4) . 1_556 ?
I005 Pb01 I006 96.65(3) . 1_556 ?
I005 Pb01 I008 85.44(3) . . ?
I006 Pb01 I004 83.11(4) 1_556 1_556 ?
I007 Pb01 I004 96.27(3) . 1_556 ?
I007 Pb01 I005 83.84(3) . . ?
I007 Pb01 I006 177.97(4) . 1_556 ?
I007 Pb01 I008 86.44(3) . . ?
I008 Pb01 I004 98.18(3) . 1_556 ?
I008 Pb01 I006 95.57(3) . 1_556 ?
I003 Pb02 I005 96.02(3) 1_554 . ?
I004 Pb02 I003 85.21(3) . 1_554 ?
I004 Pb02 I005 177.20(4) . . ?
I004 Pb02 I006 85.89(4) . . ?
I004 Pb02 I007 95.87(3) . . ?
I006 Pb02 I003 86.15(3) . 1_554 ?
I006 Pb02 I005 96.69(3) . . ?
I006 Pb02 I007 177.35(4) . . ?
I007 Pb02 I003 95.96(3) . 1_554 ?
I007 Pb02 I005 81.51(3) . . ?
I008 Pb02 I003 177.22(4) . 1_554 ?
I008 Pb02 I004 93.24(3) . . ?
I008 Pb02 I005 85.63(3) . . ?
I008 Pb02 I006 91.43(3) . . ?
I008 Pb02 I007 86.49(3) . . ?
Pb01 I003 Pb02 77.09(4) . 1_556 ?
Pb02 I004 Pb01 76.89(3) . 1_554 ?
Pb01 I005 Pb02 76.82(3) . . ?
Pb02 I006 Pb01 76.83(3) . 1_554 ?
Pb01 I007 Pb02 77.71(3) . . ?
Pb02 I008 Pb01 78.15(4) . . ?
C00G N00B C00F 109.1(10) . . ?
C00G N00B C00J 106.9(11) . . ?
C00J N00B C00F 108.6(12) . . ?
C19 N00B C00F 111.9(11) . . ?
C19 N00B C00G 112.2(12) . . ?
C19 N00B C00J 108.0(10) . . ?
C00D N00C C00E 109.5(9) . . ?
C00H N00C C00D 108.4(10) . . ?
C00H N00C C00E 110.9(12) . . ?
C00H N00C C00I 111.4(11) . . ?
C00I N00C C00D 108.4(12) . . ?
C00I N00C C00E 108.2(10) . . ?
N00C C00D H00A 110.5 . . ?
N00C C00D H00B 110.5 . . ?
H00A C00D H00B 108.7 . . ?
C00L C00D N00C 106.1(8) . . ?
C00L C00D H00A 110.5 . . ?
C00L C00D H00B 110.5 . . ?
N00C C00E H00C 109.1 . . ?
N00C C00E H00D 109.1 . . ?
H00C C00E H00D 107.8 . . ?
C00K C00E N00C 112.6(9) . . ?
C00K C00E H00C 109.1 . . ?
C00K C00E H00D 109.1 . . ?
N00B C00F H00K 110.1 . . ?
N00B C00F H00N 110.1 . . ?
N00B C00F C17 107.9(8) . . ?
H00K C00F H00N 108.4 . . ?
C17 C00F H00K 110.1 . . ?
C17 C00F H00N 110.1 . . ?
Cl0A C00G H00O 108.6 . . ?
Cl0A C00G H00P 108.6 . . ?
N00B C00G Cl0A 114.8(12) . . ?
N00B C00G H00O 108.6 . . ?
N00B C00G H00P 108.6 . . ?
H00O C00G H00P 107.6 . . ?
N00C C00H H00E 109.5 . . ?
N00C C00H H00F 109.5 . . ?
N00C C00H C18 110.6(10) . . ?
H00E C00H H00F 108.1 . . ?
C18 C00H H00E 109.5 . . ?
C18 C00H H00F 109.5 . . ?
Cl09 C00I H00G 109.0 . . ?
Cl09 C00I H00H 109.0 . . ?
N00C C00I Cl09 112.8(12) . . ?
N00C C00I H00G 109.0 . . ?
N00C C00I H00H 109.0 . . ?
H00G C00I H00H 107.8 . . ?
N00B C00J H00Q 109.8 . . ?
N00B C00J H00R 109.8 . . ?
N00B C00J C1 109.6(9) . . ?
H00Q C00J H00R 108.2 . . ?
C1 C00J H00Q 109.8 . . ?
C1 C00J H00R 109.8 . . ?
C00E C00K H00I 110.5 . . ?
C00E C00K H00J 110.5 . . ?
C00E C00K C00M 106.3(7) . . ?
H00I C00K H00J 108.7 . . ?
C00M C00K H00I 110.5 . . ?
C00M C00K H00J 110.5 . . ?
C00D C00L H00L 109.2 . . ?
C00M C00L C00D 112.4(7) . . ?
C00M C00L H00L 109.2 . . ?
O18 C00L C00D 104.9(10) . . ?
O18 C00L H00L 109.2 . . ?
O18 C00L C00M 111.9(11) . . ?
C00K C00M H00M 110.1 . . ?
C00K C00M C18 107.7(7) . . ?
C00L C00M C00K 112.9(7) . . ?
C00L C00M H00M 110.1 . . ?
C00L C00M C18 105.9(7) . . ?
C18 C00M H00M 110.1 . . ?
C00O C00N H00S 111.2 . . ?
C00O C00N C1 107.5(6) . . ?
C17 C00N H00S 111.2 . . ?
C17 C00N C00O 105.4(6) . . ?
C17 C00N C1 110.0(8) . . ?
C1 C00N H00S 111.3 . . ?
C00N C00O H00T 110.0 . . ?
C00N C00O H00U 110.0 . . ?
C00N C00O C19 108.5(8) . . ?
H00T C00O H00U 108.4 . . ?
C19 C00O H00T 110.0 . . ?
C19 C00O H00U 110.0 . . ?
C00H C18 C00M 108.9(8) . . ?
C00H C18 H18A 109.9 . . ?
C00H C18 H18B 109.9 . . ?
C00M C18 H18A 109.9 . . ?
C00M C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C00L O18 H18 109.5 . . ?
C17 O16 H16 122.7 . . ?
C00F C17 H17 109.8 . . ?
C00N C17 C00F 109.9(7) . . ?
C00N C17 H17 109.8 . . ?
O16 C17 C00F 104.5(9) . . ?
O16 C17 C00N 113.0(10) . . ?
O16 C17 H17 109.8 . . ?
N00B C19 C00O 111.6(9) . . ?
N00B C19 H19A 109.3 . . ?
N00B C19 H19B 109.3 . . ?
C00O C19 H19A 109.3 . . ?
C00O C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C00J C1 H1A 109.7 . . ?
C00J C1 H1B 109.7 . . ?
C00N C1 C00J 109.7(7) . . ?
C00N C1 H1A 109.7 . . ?
C00N C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?

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
N00B C00F C17 C00N 19.5(13) . . . . ?
N00B C00F C17 O16 141.0(12) . . . . ?
N00B C00J C1 C00N 12.4(13) . . . . ?
N00C C00D C00L C00M 9.1(13) . . . . ?
N00C C00D C00L O18 130.9(14) . . . . ?
N00C C00E C00K C00M 2.1(12) . . . . ?
N00C C00H C18 C00M 10.1(12) . . . . ?
C00D N00C C00E C00K 59.7(13) . . . . ?
C00D N00C C00H C18 -69.1(12) . . . . ?
C00D N00C C00I Cl09 -64.7(15) . . . . ?
C00D C00L C00M C00K 53.2(11) . . . . ?
C00D C00L C00M C18 -64.4(10) . . . . ?
C00E N00C C00D C00L -64.0(12) . . . . ?
C00E N00C C00H C18 51.1(12) . . . . ?
C00E N00C C00I Cl09 176.7(11) . . . . ?
C00E C00K C00M C00L -57.8(10) . . . . ?
C00E C00K C00M C18 58.7(9) . . . . ?
C00F N00B C00G Cl0A -65.4(16) . . . . ?
C00F N00B C00J C1 53.4(13) . . . . ?
C00F N00B C19 C00O -64.1(15) . . . . ?
C00G N00B C00F C17 171.6(12) . . . . ?
C00G N00B C00J C1 170.9(11) . . . . ?
C00G N00B C19 C00O 172.9(11) . . . . ?
C00H N00C C00D C00L 57.0(13) . . . . ?
C00H N00C C00E C00K -59.8(12) . . . . ?
C00H N00C C00I Cl09 54.5(18) . . . . ?
C00I N00C C00D C00L 178.1(11) . . . . ?
C00I N00C C00E C00K 177.7(12) . . . . ?
C00I N00C C00H C18 171.7(12) . . . . ?
C00J N00B C00F C17 -72.3(13) . . . . ?
C00J N00B C00G Cl0A 177.4(11) . . . . ?
C00J N00B C19 C00O 55.4(15) . . . . ?
C00K C00M C18 C00H -68.1(9) . . . . ?
C00L C00M C18 C00H 53.0(10) . . . . ?
C00N C00O C19 N00B 9.6(15) . . . . ?
C00O C00N C17 C00F -71.0(10) . . . . ?
C00O C00N C17 O16 172.7(8) . . . . ?
C00O C00N C1 C00J 50.9(10) . . . . ?
O18 C00L C00M C00K -64.5(13) . . . . ?
O18 C00L C00M C18 177.9(11) . . . . ?
C17 C00N C00O C19 53.9(10) . . . . ?
C17 C00N C1 C00J -63.4(10) . . . . ?
C19 N00B C00F C17 46.8(14) . . . . ?
C19 N00B C00G Cl0A 59.2(16) . . . . ?
C19 N00B C00J C1 -68.2(13) . . . . ?
C1 C00N C00O C19 -63.4(11) . . . . ?
C1 C00N C17 C00F 44.6(10) . . . . ?
C1 C00N C17 O16 -71.7(10) . . . . ?

_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 5.151
_oxdiff_exptl_absorpt_empirical_full_min 0.525
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.955(11)
2 0.045(11)

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2379970'
loop_
_audit_author_name
_audit_author_address
'Huakai Li'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pb, C8 H15 I N O'
_chemical_formula_sum            'C8 H15 I4 N O Pb'
_chemical_formula_weight         856.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pb C H N O I'
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   8.0496(4)
_cell_length_b                   9.9774(5)
_cell_length_c                   21.0802(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.908(5)
_cell_angle_gamma                90
_cell_volume                     1686.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    301.18(10)
_cell_measurement_theta_max      29.4080
_cell_measurement_theta_min      1.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_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  0.0431
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8167
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.014
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.18(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  31.00   0.50    0.50    --    4.91 -84.00 108.00  138
  2  ω    -18.00   8.00   0.50    0.50    --    4.91 -99.00  60.00   52
  3  ω    -18.00  30.00   0.50    0.50    --    4.91 -99.00 -30.00   96
  4  ω    -10.00  19.00   0.50    0.50    --   -5.54 -99.00-120.00   58
  5  ω     25.00  78.00   0.50    0.50    --    4.91  37.00-120.00  106
  6  ω     -7.00  21.00   0.50    0.50    --    4.91  37.00-120.00   56
  7  ω    -14.00  11.00   0.50    0.50    --    4.91  84.00-131.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0412896000
_diffrn_orient_matrix_UB_12      0.0613867000
_diffrn_orient_matrix_UB_13      0.0077689000
_diffrn_orient_matrix_UB_21      0.0567753000
_diffrn_orient_matrix_UB_22      -0.0129742000
_diffrn_orient_matrix_UB_23      -0.0231925000
_diffrn_orient_matrix_UB_31      -0.0537945000
_diffrn_orient_matrix_UB_32      0.0334135000
_diffrn_orient_matrix_UB_33      -0.0232854000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.873
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                3208
_reflns_number_total             5414
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details 
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C6-C2 = C7-C3 = C5-C4 = C8-C5 = C8-C7 = C8-C6
 1.54 with sigma of 0.0001
3.a Riding coordinates:
 O1(H1)
3.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C3(H3a,H3b), C7(H7a,H7b), C2(H2a,H2b), C1(H1a,H1b), C6(H6a,H6b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pb1 Pb 1.000000 0.6944(8) 0.500000 0.03376(19) Uani 1 2 d S T P . .
Pb2 Pb 1.500000 0.6936(8) 0.500000 0.0356(2) Uani 1 2 d S T P . .
I4 I 1.26552(13) 0.9020(8) 0.56724(5) 0.0386(3) Uani 1 1 d . . . . .
I3 I 1.22190(13) 0.7147(8) 0.38059(5) 0.0414(3) Uani 1 1 d . . . . .
I2 I 0.74603(13) 0.4632(8) 0.44702(6) 0.0461(3) Uani 1 1 d . . . . .
I1 I -0.17479(15) 0.2493(8) 0.23032(7) 0.0600(4) Uani 1 1 d . . . . .
N1 N 0.0948(14) 0.1924(16) 0.3398(6) 0.034(3) Uani 1 1 d . . . . .
O1 O 0.4345(16) 0.3970(16) 0.3094(7) 0.059(4) Uani 1 1 d . . . . .
H1 H 0.516289 0.416052 0.333630 0.089 Uiso 1 1 d R U . . .
C4 C 0.1654(5) 0.3304(17) 0.3301(6) 0.056(6) Uani 1 1 d D . . . .
H4A H 0.101132 0.396303 0.351407 0.068 Uiso 1 1 calc R U . . .
H4B H 0.156983 0.351485 0.285054 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1793(5) 0.0973(18) 0.2989(9) 0.050(5) Uani 1 1 d D . . . .
H3A H 0.149344 0.118464 0.254524 0.060 Uiso 1 1 calc R U . . .
H3B H 0.141770 0.006868 0.306687 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3493(5) 0.3371(2) 0.3569(5) 0.041(4) Uani 1 1 d D . . . .
H5 H 0.360172 0.391847 0.395686 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3701(5) 0.1047(6) 0.3127(2) 0.048(4) Uani 1 1 d D . . . .
H7A H 0.419768 0.142715 0.276409 0.057 Uiso 1 1 calc R U . . .
H7B H 0.415392 0.015493 0.320328 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1272(5) 0.151(2) 0.4089(7) 0.053(5) Uani 1 1 d D . . . .
H2A H 0.074173 0.065698 0.415549 0.064 Uiso 1 1 calc R U . . .
H2B H 0.079342 0.217215 0.435865 0.064 Uiso 1 1 calc R U . . .
C1 C -0.089(2) 0.193(2) 0.3246(8) 0.048(4) Uani 1 1 d . . . . .
H1A H -0.137445 0.253951 0.353815 0.058 Uiso 1 1 calc R U . . .
H1B H -0.130934 0.104088 0.332534 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4100(7) 0.19326(3) 0.37185(16) 0.038(3) Uani 1 1 d D . . . .
H8 H 0.530301 0.193229 0.383882 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3160(4) 0.1399(10) 0.4273(2) 0.050(5) Uani 1 1 d D . . . .
H6A H 0.346146 0.191717 0.465445 0.060 Uiso 1 1 calc R U . . .
H6B H 0.345844 0.047063 0.435798 0.060 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
Pb1 I4 3.2169(11) . ?
Pb1 I4 3.2169(11) 2_756 ?
Pb1 I3 3.2152(12) 2_756 ?
Pb1 I3 3.2152(12) . ?
Pb1 I2 3.2183(12) . ?
Pb1 I2 3.2183(12) 2_756 ?
Pb2 I4 3.2171(12) . ?
Pb2 I4 3.2171(12) 2_856 ?
Pb2 I3 3.2292(11) . ?
Pb2 I3 3.2292(11) 2_856 ?
Pb2 I2 3.2917(13) 1_655 ?
Pb2 I2 3.2917(13) 2_756 ?
I1 C1 2.123(17) . ?
N1 C4 1.510(18) . ?
N1 C3 1.48(2) . ?
N1 C2 1.515(19) . ?
N1 C1 1.487(19) . ?
O1 H1 0.8200 . ?
O1 C5 1.396(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.54000(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.54000(16) . ?
C5 H5 0.9800 . ?
C5 C8 1.54000(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.54000(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.54000(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 H8 0.9800 . ?
C8 C6 1.54000(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Pb1 I4 99.85(4) 2_756 . ?
I4 Pb1 I2 173.11(4) 2_756 2_756 ?
I4 Pb1 I2 173.10(4) . . ?
I4 Pb1 I2 86.00(3) . 2_756 ?
I4 Pb1 I2 86.00(3) 2_756 . ?
I3 Pb1 I4 84.94(3) . . ?
I3 Pb1 I4 90.41(3) 2_756 . ?
I3 Pb1 I4 90.41(3) . 2_756 ?
I3 Pb1 I4 84.94(3) 2_756 2_756 ?
I3 Pb1 I3 172.78(5) 2_756 . ?
I3 Pb1 I2 98.77(3) 2_756 2_756 ?
I3 Pb1 I2 98.77(3) . . ?
I3 Pb1 I2 86.44(3) 2_756 . ?
I3 Pb1 I2 86.44(3) . 2_756 ?
I2 Pb1 I2 88.42(5) 2_756 . ?
I4 Pb2 I4 99.51(5) . 2_856 ?
I4 Pb2 I3 84.71(3) . . ?
I4 Pb2 I3 84.71(3) 2_856 2_856 ?
I4 Pb2 I3 90.47(3) 2_856 . ?
I4 Pb2 I3 90.47(3) . 2_856 ?
I4 Pb2 I2 84.78(3) . 2_756 ?
I4 Pb2 I2 173.47(3) 2_856 2_756 ?
I4 Pb2 I2 84.79(3) 2_856 1_655 ?
I4 Pb2 I2 173.47(3) . 1_655 ?
I3 Pb2 I3 172.55(5) 2_856 . ?
I3 Pb2 I2 100.25(3) . 1_655 ?
I3 Pb2 I2 85.00(3) . 2_756 ?
I3 Pb2 I2 100.25(3) 2_856 2_756 ?
I3 Pb2 I2 85.00(3) 2_856 1_655 ?
I2 Pb2 I2 91.38(5) 2_756 1_655 ?
Pb1 I4 Pb2 77.45(3) . . ?
Pb1 I3 Pb2 77.30(3) . . ?
Pb1 I2 Pb2 76.37(3) . 1_455 ?
C4 N1 C2 109.9(11) . . ?
C3 N1 C4 108.0(11) . . ?
C3 N1 C2 109.6(13) . . ?
C3 N1 C1 112.0(12) . . ?
C1 N1 C4 110.2(12) . . ?
C1 N1 C2 107.1(10) . . ?
C5 O1 H1 94.1 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 C5 110.6(9) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C7 111.1(10) . . ?
H3A C3 H3B 108.0 . . ?
C7 C3 H3A 109.4 . . ?
C7 C3 H3B 109.4 . . ?
O1 C5 C4 105.7(9) . . ?
O1 C5 H5 110.2 . . ?
O1 C5 C8 112.2(8) . . ?
C4 C5 H5 110.2 . . ?
C8 C5 C4 108.2(7) . . ?
C8 C5 H5 110.2 . . ?
C3 C7 H7A 110.0 . . ?
C3 C7 H7B 110.0 . . ?
C3 C7 C8 108.4(8) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C6 110.3(8) . . ?
H2A C2 H2B 108.1 . . ?
C6 C2 H2A 109.6 . . ?
C6 C2 H2B 109.6 . . ?
I1 C1 H1A 108.2 . . ?
I1 C1 H1B 108.2 . . ?
N1 C1 I1 116.2(11) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C5 C8 C7 109.2(5) . . ?
C5 C8 H8 110.0 . . ?
C5 C8 C6 108.0(6) . . ?
C7 C8 H8 110.0 . . ?
C6 C8 C7 109.5(4) . . ?
C6 C8 H8 110.0 . . ?
C2 C6 H6A 109.9 . . ?
C2 C6 H6B 109.9 . . ?
C8 C6 C2 108.8(6) . . ?
C8 C6 H6A 109.9 . . ?
C8 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?

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
N1 C4 C5 O1 132.2(12) . . . . ?
N1 C4 C5 C8 11.8(12) . . . . ?
N1 C3 C7 C8 8.6(15) . . . . ?
N1 C2 C6 C8 7.8(16) . . . . ?
O1 C5 C8 C7 -64.3(8) . . . . ?
O1 C5 C8 C6 176.7(8) . . . . ?
C4 N1 C3 C7 55.0(15) . . . . ?
C4 N1 C2 C6 -63.6(15) . . . . ?
C4 N1 C1 I1 59.8(17) . . . . ?
C4 C5 C8 C7 52.0(9) . . . . ?
C4 C5 C8 C6 -67.0(8) . . . . ?
C3 N1 C4 C5 -67.5(12) . . . . ?
C3 N1 C2 C6 54.9(15) . . . . ?
C3 N1 C1 I1 -60.4(18) . . . . ?
C3 C7 C8 C5 -64.1(9) . . . . ?
C3 C7 C8 C6 54.0(9) . . . . ?
C5 C8 C6 C2 55.6(10) . . . . ?
C7 C8 C6 C2 -63.2(10) . . . . ?
C2 N1 C4 C5 52.0(13) . . . . ?
C2 N1 C3 C7 -64.8(15) . . . . ?
C2 N1 C1 I1 179.4(12) . . . . ?
C1 N1 C4 C5 169.9(11) . . . . ?
C1 N1 C3 C7 176.5(13) . . . . ?
C1 N1 C2 C6 176.6(14) . . . . ?

_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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2379969'
loop_
_audit_author_name
_audit_author_address
'Huakai Li'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I6 Pb2, 2(C8 H14 Br N O)'
_chemical_formula_sum            'C16 H28 Br2 I6 N2 O2 Pb2'
_chemical_formula_weight         1616
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O N  Br Pb I'
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.9058(10)
_cell_length_b                   8.0790(4)
_cell_length_c                   23.1217(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3344.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6812
_cell_measurement_temperature    286.9(3)
_cell_measurement_theta_max      30.5440
_cell_measurement_theta_min      2.2770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_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  0.0695
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20563
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.742
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  -6.00   0.50    0.80    --   -5.38 -76.00  57.00   88
  2  ω    -18.00  26.00   0.50    0.80    --   -5.38 -99.00 -60.00   88
  3  ω     -6.00  32.00   0.50    0.80    --    4.75 -87.00 -47.00   76
  4  ω    -18.00  37.00   0.50    0.80    --    4.75 -99.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189643000
_diffrn_orient_matrix_UB_12      0.0351272000
_diffrn_orient_matrix_UB_13      -0.0126245000
_diffrn_orient_matrix_UB_21      0.0591161000
_diffrn_orient_matrix_UB_22      0.0066708000
_diffrn_orient_matrix_UB_23      0.0220414000
_diffrn_orient_matrix_UB_31      0.0620681000
_diffrn_orient_matrix_UB_32      -0.0171197000
_diffrn_orient_matrix_UB_33      -0.0171521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.692
_reflns_number_gt                5503
_reflns_number_total             10445
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         7.542
_refine_diff_density_min         -4.192
_refine_diff_density_rms         0.667
_refine_ls_abs_structure_details 
;
 Flack x determined using 1816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_extinction_coef       0.00119(16)
_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   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         10445
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      0.971
_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)+(0.1408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C15-C10 = C9-C10 = C11-C9 = C13-C11 = C14-C12 = C9-C12 = C3-C6 = C2-C5 = C4-
 C7 = C4-C1 = C2-C1 = C3-C1
 1.54 with sigma of 0.0002
 O1-C2
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C8, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C4, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim N2 \\sim C15 \\sim C16 \\sim C14 \\sim C13 \\sim Br1 \\sim C12 \\sim
C11 \\sim O2 \\sim C9: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Br2) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(Br1) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Riding coordinates:
 O2(H2a), O1(H1a), C2(H2)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C10(H10), C9(H9)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C12(H12a,H12b), C7(H7a,H7b), C5(H5a,H5b), C15(H15a,H15b),
 C11(H11a,H11b), C14(H14a,H14b), C4(H4a,H4b), C3(H3a,H3b), C13(H13a,H13b)
5.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pb1 Pb 0.25166(5) 0.15117(9) 0.85244(4) 0.0373(3) Uani 1 1 d . . . . .
Pb2 Pb 0.25093(5) -0.34998(10) 0.85206(4) 0.0387(3) Uani 1 1 d . . . . .
I5 I 0.33122(9) -0.1017(2) 0.93991(7) 0.0477(4) Uani 1 1 d . . . . .
I3 I 0.19409(9) 0.4062(2) 0.94996(6) 0.0466(4) Uani 1 1 d . . . . .
I4 I 0.10984(8) -0.0930(2) 0.86197(8) 0.0494(4) Uani 1 1 d . . . . .
I1 I 0.39153(8) 0.4004(2) 0.84440(8) 0.0502(4) Uani 1 1 d . . . . .
I2 I 0.16797(10) 0.3967(2) 0.76274(7) 0.0508(4) Uani 1 1 d . . . . .
I6 I 0.31211(10) -0.0899(2) 0.75043(7) 0.0536(4) Uani 1 1 d . . . . .
Br2 Br 0.3532(3) 0.0209(6) 0.5462(2) 0.1103(16) Uani 1 1 d . U . . .
N2 N 0.5895(15) 0.725(3) 0.3819(14) 0.080(7) Uani 1 1 d . U . . .
N1 N 0.4168(13) 0.274(3) 0.6187(9) 0.051(5) Uani 1 1 d . U . . .
O2 O 0.5040(12) 0.385(3) 0.4403(10) 0.085(7) Uani 1 1 d . U . . .
H2A H 0.498759 0.287096 0.431853 0.128 Uiso 1 1 d R U . . .
C6 C 0.4418(16) 0.3686(9) 0.5693(10) 0.063(8) Uani 1 1 d D U . . .
H6A H 0.406192 0.355311 0.538045 0.075 Uiso 1 1 calc R U . . .
H6B H 0.489427 0.325273 0.556255 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4217(4) 0.5838(14) 0.6448(3) 0.081(10) Uani 1 1 d D U . . .
H1 H 0.423499 0.701927 0.654318 0.097 Uiso 1 1 calc R U . . .
C12 C 0.6459(4) 0.4442(10) 0.3838(6) 0.090(10) Uani 1 1 d D U . . .
H12A H 0.650266 0.371689 0.417049 0.107 Uiso 1 1 calc R U . . .
H12B H 0.685546 0.418291 0.356621 0.107 Uiso 1 1 calc R U . . .
C10 C 0.5033(5) 0.4876(10) 0.3927(5) 0.074(9) Uani 1 1 d D U . . .
H10 H 0.455775 0.480109 0.371827 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4684(17) 0.2988(9) 0.6715(10) 0.071(9) Uani 1 1 d D U . . .
H7A H 0.448458 0.239905 0.704666 0.085 Uiso 1 1 calc R U . . .
H7B H 0.517746 0.255128 0.663219 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3394(14) 0.3326(10) 0.6354(10) 0.069(9) Uani 1 1 d D U . . .
H5A H 0.320196 0.264817 0.666618 0.082 Uiso 1 1 calc R U . . .
H5B H 0.305981 0.321672 0.602570 0.082 Uiso 1 1 calc R U . . .
O1 O 0.2899(11) 0.608(3) 0.6210(15) 0.158(17) Uani 1 1 d D U . . .
H1A H 0.288658 0.685489 0.643740 0.237 Uiso 1 1 d R U . . .
C15 C 0.5193(14) 0.6664(11) 0.4121(10) 0.080(10) Uani 1 1 d D U . . .
H15A H 0.477693 0.737572 0.402090 0.096 Uiso 1 1 calc R U . . .
H15B H 0.526180 0.670181 0.453728 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5687(4) 0.4265(14) 0.3551(3) 0.075(8) Uani 1 1 d D U . . .
H9 H 0.560466 0.310391 0.344643 0.089 Uiso 1 1 calc R U . . .
Br1 Br 0.6001(3) 0.9646(8) 0.4741(3) 0.163(3) Uani 1 1 d . U . . .
C16 C 0.5948(19) 0.894(5) 0.393(2) 0.111(13) Uani 1 1 d . U . . .
H16 H 0.595900 0.970266 0.363150 0.134 Uiso 1 1 calc R U . . .
C11 C 0.565(2) 0.5341(9) 0.3002(4) 0.092(10) Uani 1 1 d D U . . .
H11A H 0.604892 0.504190 0.273989 0.110 Uiso 1 1 calc R U . . .
H11B H 0.517647 0.515940 0.280554 0.110 Uiso 1 1 calc R U . . .
C14 C 0.6494(17) 0.6272(10) 0.4022(10) 0.079(9) Uani 1 1 d D U . . .
H14A H 0.650245 0.632534 0.444108 0.095 Uiso 1 1 calc R U . . .
H14B H 0.695745 0.674483 0.388190 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4156(18) 0.103(4) 0.6098(12) 0.069(8) Uani 1 1 d . U . . .
H8 H 0.443094 0.031678 0.632981 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3425(4) 0.5149(10) 0.6547(9) 0.088(12) Uani 1 1 d D U . . .
H2 H 0.342557 0.484724 0.695741 0.106 Uiso 1 1 d R U . . .
C4 C 0.4737(7) 0.4850(8) 0.6851(5) 0.089(11) Uani 1 1 d D U . . .
H4A H 0.524732 0.522244 0.680032 0.107 Uiso 1 1 calc R U . . .
H4B H 0.459534 0.504324 0.725053 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4505(11) 0.5543(9) 0.5829(3) 0.088(11) Uani 1 1 d D U . . .
H3A H 0.502543 0.586465 0.579995 0.105 Uiso 1 1 calc R U . . .
H3B H 0.421876 0.619642 0.555560 0.105 Uiso 1 1 calc R U . . .
C13 C 0.572(2) 0.7176(10) 0.3175(10) 0.093(11) Uani 1 1 d D U . . .
H13A H 0.611719 0.769735 0.295516 0.112 Uiso 1 1 calc R U . . .
H13B H 0.525720 0.775576 0.309434 0.112 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
Pb1 I5 3.2082(18) . ?
Pb1 I3 3.2235(18) . ?
Pb1 I4 3.2229(17) . ?
Pb1 I1 3.2190(17) . ?
Pb1 I2 3.2378(18) . ?
Pb1 I6 3.2445(19) . ?
Pb2 I5 3.1963(18) . ?
Pb2 I3 3.1687(18) 1_545 ?
Pb2 I4 3.2782(18) . ?
Pb2 I1 3.2305(18) 1_545 ?
Pb2 I2 3.2649(19) 1_545 ?
Pb2 I6 3.3373(19) . ?
Br2 C8 1.96(3) . ?
N2 C15 1.51(3) . ?
N2 C16 1.39(4) . ?
N2 C14 1.41(4) . ?
N2 C13 1.52(4) . ?
N1 C6 1.45(3) . ?
N1 C7 1.55(3) . ?
N1 C5 1.52(3) . ?
N1 C8 1.39(4) . ?
O2 H2A 0.8200 . ?
O2 C10 1.38(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.5400(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.5400(3) . ?
C1 C4 1.5400(3) . ?
C1 C3 1.5400(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C9 1.5400(3) . ?
C12 C14 1.5400(3) . ?
C10 H10 0.9800 . ?
C10 C15 1.5400(3) . ?
C10 C9 1.5400(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C4 1.5400(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.5400(3) . ?
O1 H1A 0.8202 . ?
O1 C2 1.43(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C11 1.5400(3) . ?
Br1 C16 1.96(5) . ?
C16 H16 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.5400(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C8 H8 0.9300 . ?
C2 H2 0.9798 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I5 Pb1 I3 96.20(5) . . ?
I5 Pb1 I4 85.25(5) . . ?
I5 Pb1 I1 95.12(5) . . ?
I5 Pb1 I2 178.16(5) . . ?
I5 Pb1 I6 85.87(5) . . ?
I3 Pb1 I2 84.75(5) . . ?
I3 Pb1 I6 177.16(5) . . ?
I4 Pb1 I3 95.24(5) . . ?
I4 Pb1 I2 93.10(5) . . ?
I4 Pb1 I6 86.86(5) . . ?
I1 Pb1 I3 83.65(5) . . ?
I1 Pb1 I4 178.86(5) . . ?
I1 Pb1 I2 86.55(5) . . ?
I1 Pb1 I6 94.24(5) . . ?
I2 Pb1 I6 93.24(5) . . ?
I5 Pb2 I4 84.53(5) . . ?
I5 Pb2 I1 94.36(5) . 1_545 ?
I5 Pb2 I2 179.65(5) . 1_545 ?
I5 Pb2 I6 84.53(5) . . ?
I3 Pb2 I5 94.63(5) 1_545 . ?
I3 Pb2 I4 95.53(5) 1_545 . ?
I3 Pb2 I1 84.34(5) 1_545 1_545 ?
I3 Pb2 I2 85.19(5) 1_545 1_545 ?
I3 Pb2 I6 179.16(6) 1_545 . ?
I4 Pb2 I6 84.45(5) . . ?
I1 Pb2 I4 178.88(6) 1_545 . ?
I1 Pb2 I2 85.91(5) 1_545 1_545 ?
I1 Pb2 I6 95.66(5) 1_545 . ?
I2 Pb2 I4 95.19(5) 1_545 . ?
I2 Pb2 I6 95.66(5) 1_545 . ?
Pb2 I5 Pb1 78.42(4) . . ?
Pb2 I3 Pb1 78.17(4) 1_565 . ?
Pb1 I4 Pb2 77.04(4) . . ?
Pb1 I1 Pb2 77.35(4) . 1_565 ?
Pb1 I2 Pb2 76.60(4) . 1_565 ?
Pb1 I6 Pb2 75.91(4) . . ?
C15 N2 C13 106(2) . . ?
C16 N2 C15 106(3) . . ?
C16 N2 C14 116(3) . . ?
C16 N2 C13 104(3) . . ?
C14 N2 C15 108(2) . . ?
C14 N2 C13 117(3) . . ?
C6 N1 C7 112(2) . . ?
C6 N1 C5 109(2) . . ?
C5 N1 C7 107.7(19) . . ?
C8 N1 C6 114(2) . . ?
C8 N1 C7 104.8(18) . . ?
C8 N1 C5 109(2) . . ?
C10 O2 H2A 112.9 . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
N1 C6 C3 112.7(16) . . ?
H6A C6 H6B 107.8 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
C2 C1 H1 110.4 . . ?
C2 C1 C4 106.2(10) . . ?
C4 C1 H1 110.4 . . ?
C3 C1 H1 110.4 . . ?
C3 C1 C2 113.0(12) . . ?
C3 C1 C4 106.3(9) . . ?
H12A C12 H12B 109.0 . . ?
C9 C12 H12A 110.9 . . ?
C9 C12 H12B 110.9 . . ?
C14 C12 H12A 110.9 . . ?
C14 C12 H12B 110.9 . . ?
C14 C12 C9 104.1(13) . . ?
O2 C10 H10 111.3 . . ?
O2 C10 C15 109.2(15) . . ?
O2 C10 C9 104.6(12) . . ?
C15 C10 H10 111.3 . . ?
C9 C10 H10 111.3 . . ?
C9 C10 C15 108.9(12) . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C4 C7 N1 109.0(15) . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C2 109.9(16) . . ?
H5A C5 H5B 108.2 . . ?
C2 C5 H5A 109.7 . . ?
C2 C5 H5B 109.7 . . ?
C2 O1 H1A 94.0 . . ?
N2 C15 C10 108.2(17) . . ?
N2 C15 H15A 110.1 . . ?
N2 C15 H15B 110.1 . . ?
C10 C15 H15A 110.1 . . ?
C10 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C12 C9 H9 109.3 . . ?
C12 C9 C11 110.1(15) . . ?
C10 C9 C12 114.2(8) . . ?
C10 C9 H9 109.3 . . ?
C10 C9 C11 104.4(13) . . ?
C11 C9 H9 109.3 . . ?
N2 C16 Br1 118(3) . . ?
N2 C16 H16 121.1 . . ?
Br1 C16 H16 121.1 . . ?
C9 C11 H11A 109.9 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C11 C9 109.0(10) . . ?
C13 C11 H11A 109.9 . . ?
C13 C11 H11B 109.9 . . ?
N2 C14 C12 115(2) . . ?
N2 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C12 C14 H14A 108.6 . . ?
C12 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
Br2 C8 H8 121.5 . . ?
N1 C8 Br2 117(2) . . ?
N1 C8 H8 121.5 . . ?
C1 C2 C5 109.6(12) . . ?
C1 C2 H2 103.5 . . ?
C5 C2 H2 92.5 . . ?
O1 C2 C1 109.6(14) . . ?
O1 C2 C5 108.5(17) . . ?
O1 C2 H2 131.1 . . ?
C1 C4 H4A 109.6 . . ?
C1 C4 H4B 109.6 . . ?
C7 C4 C1 110.3(11) . . ?
C7 C4 H4A 109.6 . . ?
C7 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C3 H3A 110.1 . . ?
C6 C3 H3B 110.1 . . ?
C1 C3 C6 107.9(12) . . ?
C1 C3 H3A 110.1 . . ?
C1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C13 C11 107.9(15) . . ?
N2 C13 H13A 110.1 . . ?
N2 C13 H13B 110.1 . . ?
C11 C13 H13A 110.1 . . ?
C11 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?

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
N1 C6 C3 C1 -6(3) . . . . ?
N1 C7 C4 C1 4(2) . . . . ?
N1 C5 C2 C1 6(2) . . . . ?
N1 C5 C2 O1 126(2) . . . . ?
O2 C10 C15 N2 120(2) . . . . ?
O2 C10 C9 C12 -63.1(14) . . . . ?
O2 C10 C9 C11 176.6(14) . . . . ?
C6 N1 C7 C4 56(3) . . . . ?
C6 N1 C5 C2 -64(2) . . . . ?
C6 N1 C8 Br2 -59(3) . . . . ?
C12 C9 C11 C13 -64(3) . . . . ?
C10 C9 C11 C13 59(3) . . . . ?
C7 N1 C6 C3 -55(3) . . . . ?
C7 N1 C5 C2 58(2) . . . . ?
C7 N1 C8 Br2 178.8(19) . . . . ?
C5 N1 C6 C3 64(3) . . . . ?
C5 N1 C7 C4 -63(2) . . . . ?
C5 N1 C8 Br2 63(3) . . . . ?
C15 N2 C16 Br1 59(3) . . . . ?
C15 N2 C14 C12 68(3) . . . . ?
C15 N2 C13 C11 -69(3) . . . . ?
C15 C10 C9 C12 53.5(14) . . . . ?
C15 C10 C9 C11 -66.8(15) . . . . ?
C9 C12 C14 N2 -8(2) . . . . ?
C9 C10 C15 N2 6(2) . . . . ?
C9 C11 C13 N2 6(4) . . . . ?
C16 N2 C15 C10 170(3) . . . . ?
C16 N2 C14 C12 -174(3) . . . . ?
C16 N2 C13 C11 -180(3) . . . . ?
C14 N2 C15 C10 -65(2) . . . . ?
C14 N2 C16 Br1 -60(4) . . . . ?
C14 N2 C13 C11 51(3) . . . . ?
C14 C12 C9 C10 -52.9(15) . . . . ?
C14 C12 C9 C11 64.2(15) . . . . ?
C8 N1 C6 C3 -174(2) . . . . ?
C8 N1 C7 C4 -180(2) . . . . ?
C8 N1 C5 C2 171.0(19) . . . . ?
C2 C1 C4 C7 58.2(17) . . . . ?
C2 C1 C3 C6 -52.4(17) . . . . ?
C4 C1 C2 C5 -64.4(16) . . . . ?
C4 C1 C2 O1 176.6(16) . . . . ?
C4 C1 C3 C6 63.6(17) . . . . ?
C3 C1 C2 C5 51.7(16) . . . . ?
C3 C1 C2 O1 -67.3(18) . . . . ?
C3 C1 C4 C7 -62.4(17) . . . . ?
C13 N2 C15 C10 61(2) . . . . ?
C13 N2 C16 Br1 170(2) . . . . ?
C13 N2 C14 C12 -51(3) . . . . ?

_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 3.933
_oxdiff_exptl_absorpt_empirical_full_min 0.435

# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: The H-bond receptor for H1A is I6.
;
# end Validation Reply Form
