# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shi_6078_ilgu_autored
_database_code_depnum_ccdc_archive 'CCDC 2251257'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Pb3, 4(C5 H10 N O2), 4(H2 O)'
_chemical_formula_sum            'C20 H48 Br10 N4 O12 Pb3'
_chemical_formula_weight         1957.29
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C5H5N2O4Pb1IBr3
_chemical_oxdiff_usercomment     SV_507
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'
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        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.2582(5)
_cell_length_b                   9.3625(3)
_cell_length_c                   11.5564(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.508(3)
_cell_angle_gamma                90
_cell_volume                     2405.96(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2910
_cell_measurement_theta_min      1.8550
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    18.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13778
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.396
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   9.00   1.00   30.00    --  -15.29  99.00  62.00   54
  2  ω     -6.00  19.00   1.00   30.00    --   17.87 -99.00 -43.00   25
  3  ω    -39.00  11.00   1.00   30.00    --  -15.29 -77.00 -30.00   50
  4  ω    -87.00 -41.00   1.00   30.00    --  -15.29-178.00  90.00   46
  5  ω    -87.00 -46.00   1.00   30.00    --  -15.29-178.00 150.00   41
  6  ω      8.00  83.00   1.00   30.00    --   17.87  38.00   0.00   75
  7  ω      0.00  25.00   1.00   30.00    --   17.87  77.00  90.00   25
  8  ω      2.00  73.00   1.00   30.00    --   17.87  57.00 150.00   71
  9  ω    -41.00 -16.00   1.00   30.00    --  -15.29  99.00  62.00   25
 10  ω    -78.00 -40.00   1.00   30.00    --  -15.29-178.00  60.00   38
 11  ω     12.00  38.00   1.00   30.00    --   17.71  57.00 -90.00   26
 12  ω     19.00  55.00   1.00   30.00    --   17.71  57.00  30.00   36
 13  ω      7.00   9.00   1.00   30.00    --   17.71  57.00 -60.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112472000
_diffrn_orient_matrix_UB_12      -0.0701640000
_diffrn_orient_matrix_UB_13      -0.0092151000
_diffrn_orient_matrix_UB_21      0.0005722000
_diffrn_orient_matrix_UB_22      -0.0115396000
_diffrn_orient_matrix_UB_23      0.0606584000
_diffrn_orient_matrix_UB_31      -0.0298596000
_diffrn_orient_matrix_UB_32      0.0262051000
_diffrn_orient_matrix_UB_33      0.0017977000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                4032
_reflns_number_total             5424
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 
;
 Flack x determined using 1324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O1(H1), O5(H5C,H5D), O3(H3), O6(H6A,H6B)
3.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), N1(H1A,H1B), C8(H8A,H8B), C10(H10A,H10B), N2(H2A,
 H2B), C4(H4A,H4B), C9(H9A,H9B)
;
_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
Pb2 Pb 0.67225(2) 0.57839(5) 0.42326(4) 0.03803(13) Uani 1 1 d . . . . .
Pb1 Pb 0.500000 0.57101(10) 0.500000 0.04212(18) Uani 1 2 d S T P . .
Br2 Br 0.57383(7) 0.77412(16) 0.35733(18) 0.0534(5) Uani 1 1 d . . . . .
Br1 Br 0.61128(6) 0.5840(2) 0.65891(13) 0.0585(4) Uani 1 1 d . . . . .
Br3 Br 0.57319(7) 0.34556(16) 0.38532(18) 0.0588(5) Uani 1 1 d . . . . .
Br4 Br 0.75014(8) 0.8328(2) 0.46378(18) 0.0748(7) Uani 1 1 d . . . . .
Br5 Br 0.71885(6) 0.5737(3) 0.18665(14) 0.0671(4) Uani 1 1 d . . . . .
O2 O 0.6530(4) 0.3072(11) 0.8845(10) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.5842(6) 0.2140(14) 0.7400(14) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.559775 0.280642 0.692631 0.062 Uiso 1 1 calc R U . . .
O1 O 0.5551(4) 0.3307(12) 0.9050(10) 0.079(3) Uani 1 1 d . . . . .
H1 H 0.557739 0.366068 0.974131 0.119 Uiso 1 1 d R U . . .
O4 O 0.6574(6) -0.121(2) -0.0675(13) 0.129(6) Uani 1 1 d . . . . .
C3 C 0.5502(5) 0.081(2) 0.7485(12) 0.062(4) Uani 1 1 d . . . . .
H3A H 0.507331 0.099334 0.747461 0.074 Uiso 1 1 calc R U . . .
H3B H 0.561924 0.029233 0.818636 0.074 Uiso 1 1 calc R U . . .
O5 O 0.4710(5) 0.7156(14) 0.1242(10) 0.100(4) Uani 1 1 d . . . . .
H5C H 0.502094 0.735787 0.168445 0.150 Uiso 1 1 d R U . . .
H5D H 0.445204 0.679277 0.167345 0.150 Uiso 1 1 d R U . . .
C5 C 0.6278(7) 0.0360(15) 0.6187(16) 0.084(6) Uani 1 1 d . . . . .
H5A H 0.633490 0.042952 0.536127 0.101 Uiso 1 1 calc R U . . .
H5B H 0.655613 -0.034251 0.651549 0.101 Uiso 1 1 calc R U . . .
N1 N 0.6376(5) 0.1797(13) 0.6765(13) 0.078(4) Uani 1 1 d . . . . .
H1A H 0.669772 0.176401 0.724895 0.094 Uiso 1 1 calc R U . . .
H1B H 0.643584 0.246491 0.623477 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6701(6) -0.0584(15) 0.1300(16) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.667368 -0.128381 0.192622 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6019(6) 0.2875(14) 0.8500(14) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.6487(6) 0.082(2) 0.1729(15) 0.090(5) Uani 1 1 d . . . . .
H8A H 0.626514 0.132906 0.111659 0.108 Uiso 1 1 calc R U . . .
H8B H 0.622708 0.068657 0.237193 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7513(7) 0.106(2) 0.143(2) 0.126(9) Uani 1 1 d . . . . .
H10A H 0.757074 0.165525 0.075514 0.151 Uiso 1 1 calc R U . . .
H10B H 0.788742 0.103242 0.189386 0.151 Uiso 1 1 calc R U . . .
O3 O 0.5815(5) -0.1463(17) 0.0455(12) 0.127(5) Uani 1 1 d . . . . .
H3 H 0.564582 -0.188463 -0.009039 0.191 Uiso 1 1 d R U . . .
N2 N 0.7325(5) -0.0361(13) 0.1090(15) 0.088(5) Uani 1 1 d . . . . .
H2A H 0.738444 -0.048721 0.034041 0.106 Uiso 1 1 calc R U . . .
H2B H 0.754587 -0.100135 0.148690 0.106 Uiso 1 1 calc R U . . .
C6 C 0.6354(7) -0.1152(17) 0.0246(17) 0.070(4) Uani 1 1 d . . . . .
C4 C 0.5675(7) -0.0027(16) 0.6398(18) 0.088(6) Uani 1 1 d . . . . .
H4A H 0.564494 -0.104660 0.653091 0.106 Uiso 1 1 calc R U . . .
H4B H 0.540983 0.022542 0.574100 0.106 Uiso 1 1 calc R U . . .
C9 C 0.7031(8) 0.162(2) 0.210(2) 0.129(9) Uani 1 1 d . . . . .
H9A H 0.697551 0.263722 0.195884 0.155 Uiso 1 1 calc R U . . .
H9B H 0.712065 0.148545 0.292618 0.155 Uiso 1 1 calc R U . . .
O6 O 0.4249(5) 0.4711(12) 0.9040(12) 0.095(4) Uani 1 1 d . . . . .
H6A H 0.434844 0.424227 0.843042 0.143 Uiso 1 1 d R U . . .
H6B H 0.390814 0.510867 0.880322 0.143 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
Pb2 Br2 2.9311(16) . ?
Pb2 Br1 3.0957(14) . ?
Pb2 Br3 3.1178(17) . ?
Pb2 Br4 2.9713(18) . ?
Pb2 Br4 3.1268(19) 4_646 ?
Pb2 Br5 2.9671(15) . ?
Pb1 Br2 3.0451(17) 2_656 ?
Pb1 Br2 3.0451(17) . ?
Pb1 Br1 3.0207(14) 2_656 ?
Pb1 Br1 3.0206(14) . ?
Pb1 Br3 3.0091(18) 2_656 ?
Pb1 Br3 3.0091(18) . ?
O2 C1 1.203(15) . ?
C2 H2 0.9800 . ?
C2 C3 1.46(2) . ?
C2 N1 1.458(15) . ?
C2 C1 1.48(2) . ?
O1 H1 0.8645 . ?
O1 C1 1.307(14) . ?
O4 C6 1.19(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.54(2) . ?
O5 H5C 0.8624 . ?
O5 H5D 0.8485 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N1 1.514(16) . ?
C5 C4 1.421(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C7 H7 0.9800 . ?
C7 C8 1.49(2) . ?
C7 N2 1.435(16) . ?
C7 C6 1.51(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.47(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N2 1.45(2) . ?
C10 C9 1.45(2) . ?
O3 H3 0.8213 . ?
O3 C6 1.268(16) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O6 H6A 0.8676 . ?
O6 H6B 0.8772 . ?

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
Br2 Pb2 Br1 82.34(5) . . ?
Br2 Pb2 Br3 83.38(4) . . ?
Br2 Pb2 Br4 163.99(5) . 4_646 ?
Br2 Pb2 Br4 87.93(6) . . ?
Br2 Pb2 Br5 93.28(6) . . ?
Br1 Pb2 Br3 78.53(5) . . ?
Br1 Pb2 Br4 84.30(5) . 4_646 ?
Br3 Pb2 Br4 85.36(6) . 4_646 ?
Br4 Pb2 Br1 97.06(5) . . ?
Br4 Pb2 Br3 170.70(5) . . ?
Br4 Pb2 Br4 102.462(15) . 4_646 ?
Br5 Pb2 Br1 174.47(4) . . ?
Br5 Pb2 Br3 97.68(6) . . ?
Br5 Pb2 Br4 86.10(6) . . ?
Br5 Pb2 Br4 99.48(5) . 4_646 ?
Br2 Pb1 Br2 102.71(7) 2_656 . ?
Br1 Pb1 Br2 95.35(5) 2_656 . ?
Br1 Pb1 Br2 95.35(5) . 2_656 ?
Br1 Pb1 Br2 81.74(5) . . ?
Br1 Pb1 Br2 81.74(5) 2_656 2_656 ?
Br1 Pb1 Br1 175.39(9) . 2_656 ?
Br3 Pb1 Br2 83.35(4) . . ?
Br3 Pb1 Br2 83.35(4) 2_656 2_656 ?
Br3 Pb1 Br2 172.72(6) . 2_656 ?
Br3 Pb1 Br2 172.72(6) 2_656 . ?
Br3 Pb1 Br1 101.88(6) 2_656 . ?
Br3 Pb1 Br1 81.41(5) 2_656 2_656 ?
Br3 Pb1 Br1 101.88(6) . 2_656 ?
Br3 Pb1 Br1 81.41(5) . . ?
Br3 Pb1 Br3 90.91(7) 2_656 . ?
Pb2 Br2 Pb1 83.32(4) . . ?
Pb1 Br1 Pb2 81.02(4) . . ?
Pb1 Br3 Pb2 80.84(4) . . ?
Pb2 Br4 Pb2 164.41(8) . 4_656 ?
C3 C2 H2 107.7 . . ?
C3 C2 C1 117.2(13) . . ?
N1 C2 H2 107.7 . . ?
N1 C2 C3 106.3(11) . . ?
N1 C2 C1 110.0(12) . . ?
C1 C2 H2 107.7 . . ?
C1 O1 H1 123.0 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C2 C3 C4 103.3(11) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H5C O5 H5D 106.6 . . ?
H5A C5 H5B 108.7 . . ?
N1 C5 H5A 110.6 . . ?
N1 C5 H5B 110.6 . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
C4 C5 N1 105.6(13) . . ?
C2 N1 C5 108.2(11) . . ?
C2 N1 H1A 110.1 . . ?
C2 N1 H1B 110.1 . . ?
C5 N1 H1A 110.1 . . ?
C5 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C8 C7 H7 108.3 . . ?
C8 C7 C6 114.8(14) . . ?
N2 C7 H7 108.3 . . ?
N2 C7 C8 104.7(12) . . ?
N2 C7 C6 112.2(15) . . ?
C6 C7 H7 108.3 . . ?
O2 C1 C2 124.5(13) . . ?
O2 C1 O1 123.6(15) . . ?
O1 C1 C2 111.9(13) . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 C7 106.2(13) . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H10A C10 H10B 108.8 . . ?
N2 C10 H10A 110.7 . . ?
N2 C10 H10B 110.7 . . ?
N2 C10 C9 105.4(16) . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C6 O3 H3 111.7 . . ?
C7 N2 C10 111.0(13) . . ?
C7 N2 H2A 109.4 . . ?
C7 N2 H2B 109.4 . . ?
C10 N2 H2A 109.4 . . ?
C10 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
O4 C6 C7 121.4(16) . . ?
O4 C6 O3 126(2) . . ?
O3 C6 C7 112.4(16) . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C5 C4 C3 106.3(13) . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C10 C9 C8 105.9(17) . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
H6A O6 H6B 102.1 . . ?

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
C2 C3 C4 C5 32.5(19) . . . . ?
C3 C2 N1 C5 15.1(19) . . . . ?
C3 C2 C1 O2 117.1(17) . . . . ?
C3 C2 C1 O1 -63.8(17) . . . . ?
N1 C2 C3 C4 -28.2(18) . . . . ?
N1 C2 C1 O2 -4(2) . . . . ?
N1 C2 C1 O1 174.7(12) . . . . ?
N1 C5 C4 C3 -23(2) . . . . ?
C7 C8 C9 C10 26(3) . . . . ?
C1 C2 C3 C4 -151.7(14) . . . . ?
C1 C2 N1 C5 142.9(14) . . . . ?
C8 C7 N2 C10 4(2) . . . . ?
C8 C7 C6 O4 110(2) . . . . ?
C8 C7 C6 O3 -66(2) . . . . ?
N2 C7 C8 C9 -18(2) . . . . ?
N2 C7 C6 O4 -9(3) . . . . ?
N2 C7 C6 O3 174.5(14) . . . . ?
N2 C10 C9 C8 -24(3) . . . . ?
C6 C7 C8 C9 -141.8(18) . . . . ?
C6 C7 N2 C10 128.7(18) . . . . ?
C4 C5 N1 C2 6(2) . . . . ?
C9 C10 N2 C7 13(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 4.145
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_shi_5137_ilgu_autored
_database_code_depnum_ccdc_archive 'CCDC 2251258'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb, C5 H10 N O2, H2 O'
_chemical_formula_sum            'C5 H12 Br3 N O3 Pb'
_chemical_formula_weight         581.08
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H10N2O4Pb1Br3
_chemical_oxdiff_usercomment     SV244
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'
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                   7.7757(3)
_cell_length_b                   15.3050(5)
_cell_length_c                   11.4543(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.668(4)
_cell_angle_gamma                90
_cell_volume                     1298.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.6650
_cell_measurement_theta_min      2.2810
_shelx_estimated_absorpt_T_max   0.215
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    22.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12888
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.169
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  55.00   1.00   30.00    --  -15.29  13.00  56.00  113
  2  ω    -53.00 -28.00   1.00   30.00    --  -15.29 -13.00-114.00   25
  3  ω      7.00  32.00   1.00   30.00    --   17.79  13.00  56.00   25
  4  ω    -34.00   4.00   1.00   30.00    --   17.79 -13.00-114.00   38
  5  ω    -85.00 -58.00   1.00   30.00    --  -15.29-178.00  60.00   27
  6  ω    -39.00   6.00   1.00   30.00    --  -15.29 -77.00   0.00   45
  7  ω    -44.00  35.00   1.00   30.00    --   17.79 -57.00-120.00   79
  8  ω    -18.00  56.00   1.00   30.00    --   17.79 -99.00-180.00   74
  9  ω     -9.00   4.00   1.00   30.00    --   17.79  77.00-180.00   13
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114508000
_diffrn_orient_matrix_UB_12      -0.0073740000
_diffrn_orient_matrix_UB_13      -0.0583496000
_diffrn_orient_matrix_UB_21      -0.0944348000
_diffrn_orient_matrix_UB_22      0.0041703000
_diffrn_orient_matrix_UB_23      -0.0277859000
_diffrn_orient_matrix_UB_31      0.0105422000
_diffrn_orient_matrix_UB_32      0.0455612000
_diffrn_orient_matrix_UB_33      -0.0068987000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                4013
_reflns_number_total             5784
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 
;
 Flack x determined using 1378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_coef       0.00288(8)
_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   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      0.936
_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          0.0490
_refine_ls_wR_factor_ref         0.0585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H2E,H2F), O1(H1C,H1D), O4(H4)
2.b Ternary CH refined with riding coordinates:
 C6(H6A), C1(H1)
2.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C9(H9B,H9A), C8(H8A,H8B), C7(H7A,H7B), N1(H1A,H1B), C2(H2C,H2D),
 C4(H4A,H4B), C3(H3A,H3B)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
Pb1 Pb 0.29631(8) 0.62294(4) 0.15385(7) 0.03722(18) Uani 1 1 d . . . . .
Pb2 Pb 0.79492(9) 0.62783(4) 0.15636(7) 0.03845(19) Uani 1 1 d . . . . .
Br2 Br -0.0116(3) 0.72557(11) -0.0009(2) 0.0492(5) Uani 1 1 d . . . . .
Br4 Br 0.5281(2) 0.77746(11) 0.17817(19) 0.0450(5) Uani 1 1 d . . . . .
Br6 Br 1.0023(2) 0.47658(11) 0.1182(2) 0.0510(5) Uani 1 1 d . . . . .
Br3 Br 0.6432(3) 0.54629(12) 0.3461(2) 0.0543(6) Uani 1 1 d . . . . .
Br1 Br 0.1532(3) 0.68622(13) 0.3543(2) 0.0507(6) Uani 1 1 d . . . . .
Br5 Br 0.4747(3) 0.56060(13) -0.0317(2) 0.0674(7) Uani 1 1 d . . . . .
O5 O 0.0619(16) 0.8489(8) 0.5499(13) 0.055(4) Uani 1 1 d . . . . .
O2 O 0.6448(14) 0.7380(7) 0.4957(11) 0.052(3) Uani 1 1 d . . . . .
H2E H 0.616090 0.768337 0.432131 0.077 Uiso 1 1 d R U . . .
H2F H 0.630290 0.688097 0.464551 0.077 Uiso 1 1 d R U . . .
O6 O -0.0125(18) 0.7258(9) 0.6289(14) 0.062(4) Uani 1 1 d . . . . .
H6 H -0.109678 0.730452 0.575164 0.093 Uiso 1 1 calc R U . . .
N2 N 0.4213(17) 0.8147(8) 0.6394(14) 0.047(4) Uani 1 1 d . . . . .
H2A H 0.450604 0.785904 0.580709 0.056 Uiso 1 1 calc R U . . .
H2B H 0.373010 0.865817 0.609472 0.056 Uiso 1 1 calc R U . . .
O1 O 0.2022(17) 0.4751(9) 0.4548(14) 0.103(6) Uani 1 1 d . . . . .
H1C H 0.174019 0.525960 0.414606 0.155 Uiso 1 1 d R U . . .
H1D H 0.111379 0.441210 0.442596 0.155 Uiso 1 1 d R U . . .
C10 C 0.101(3) 0.7849(12) 0.6114(18) 0.048(5) Uani 1 1 d . . . . .
C6 C 0.2908(19) 0.7628(10) 0.6835(17) 0.042(5) Uani 1 1 d . . . . .
H6A H 0.312724 0.700152 0.677310 0.050 Uiso 1 1 calc R U . . .
C9 C 0.582(2) 0.8283(12) 0.745(2) 0.057(6) Uani 1 1 d . . . . .
H9B H 0.668624 0.781923 0.750675 0.068 Uiso 1 1 calc R U . . .
H9A H 0.638175 0.883722 0.738603 0.068 Uiso 1 1 calc R U . . .
C8 C 0.520(3) 0.8278(16) 0.853(2) 0.087(8) Uani 1 1 d . . . . .
H8A H 0.518640 0.886955 0.882591 0.105 Uiso 1 1 calc R U . . .
H8B H 0.601695 0.793331 0.916881 0.105 Uiso 1 1 calc R U . . .
C7 C 0.338(3) 0.7905(15) 0.821(2) 0.080(7) Uani 1 1 d . . . . .
H7A H 0.252451 0.833551 0.831283 0.096 Uiso 1 1 calc R U . . .
H7B H 0.335590 0.740343 0.871758 0.096 Uiso 1 1 calc R U . . .
N1 N 0.8686(19) 0.3953(8) 0.7935(15) 0.061(5) Uani 1 1 d . . . . .
H1A H 0.885845 0.376877 0.869842 0.073 Uiso 1 1 calc R U . . .
H1B H 0.817685 0.352229 0.742577 0.073 Uiso 1 1 calc R U . . .
O3 O 0.5845(17) 0.3924(7) 0.5946(12) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.745(2) 0.4748(12) 0.7683(17) 0.050(5) Uani 1 1 d . . . . .
H1 H 0.701727 0.488201 0.838264 0.060 Uiso 1 1 calc R U . . .
C2 C 0.868(3) 0.5455(10) 0.748(2) 0.078(8) Uani 1 1 d . . . . .
H2C H 0.802814 0.584147 0.682519 0.094 Uiso 1 1 calc R U . . .
H2D H 0.915870 0.579874 0.822120 0.094 Uiso 1 1 calc R U . . .
C5 C 0.592(2) 0.4552(12) 0.6561(18) 0.042(5) Uani 1 1 d . . . . .
O4 O 0.467(2) 0.5141(9) 0.6381(14) 0.078(5) Uani 1 1 d . . . . .
H4 H 0.382522 0.499751 0.578359 0.117 Uiso 1 1 d R U . . .
C4 C 1.045(2) 0.4189(13) 0.776(2) 0.074(8) Uani 1 1 d . . . . .
H4A H 1.139243 0.422505 0.854182 0.088 Uiso 1 1 calc R U . . .
H4B H 1.079849 0.376810 0.724286 0.088 Uiso 1 1 calc R U . . .
C3 C 1.008(3) 0.5041(14) 0.717(3) 0.113(11) Uani 1 1 d . . . . .
H3A H 1.116008 0.539887 0.743152 0.136 Uiso 1 1 calc R U . . .
H3B H 0.975211 0.496991 0.629158 0.136 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 Br2 2.961(2) . ?
Pb1 Br4 2.9350(19) . ?
Pb1 Br6 3.1376(19) 1_455 ?
Pb1 Br3 3.145(2) . ?
Pb1 Br1 2.999(2) . ?
Pb1 Br5 3.023(2) . ?
Pb2 Br2 3.065(2) 1_655 ?
Pb2 Br4 3.150(2) . ?
Pb2 Br6 2.9290(19) . ?
Pb2 Br3 3.038(2) . ?
Pb2 Br1 3.141(2) 1_655 ?
Pb2 Br5 2.940(2) . ?
O5 C10 1.191(19) . ?
O2 H2E 0.8343 . ?
O2 H2F 0.8365 . ?
O6 H6 0.8200 . ?
O6 C10 1.32(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C6 1.492(17) . ?
N2 C9 1.47(2) . ?
O1 H1C 0.8977 . ?
O1 H1D 0.8525 . ?
C10 C6 1.49(2) . ?
C6 H6A 0.9800 . ?
C6 C7 1.56(3) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 C8 1.45(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.47(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.523(19) . ?
N1 C4 1.49(2) . ?
O3 C5 1.183(19) . ?
C1 H1 0.9800 . ?
C1 C2 1.51(2) . ?
C1 C5 1.49(2) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.39(2) . ?
C5 O4 1.29(2) . ?
O4 H4 0.8227 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.46(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 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
Br2 Pb1 Br6 82.88(5) . 1_455 ?
Br2 Pb1 Br3 169.35(6) . . ?
Br2 Pb1 Br1 82.33(6) . . ?
Br2 Pb1 Br5 101.92(7) . . ?
Br4 Pb1 Br2 89.49(6) . . ?
Br4 Pb1 Br6 171.82(6) . 1_455 ?
Br4 Pb1 Br3 82.11(5) . . ?
Br4 Pb1 Br1 91.54(6) . . ?
Br4 Pb1 Br5 85.50(6) . . ?
Br6 Pb1 Br3 105.12(6) 1_455 . ?
Br1 Pb1 Br6 84.57(5) . 1_455 ?
Br1 Pb1 Br3 91.32(6) . . ?
Br1 Pb1 Br5 174.77(6) . . ?
Br5 Pb1 Br6 98.90(6) . 1_455 ?
Br5 Pb1 Br3 84.01(6) . . ?
Br2 Pb2 Br4 98.30(5) 1_655 . ?
Br2 Pb2 Br1 78.42(6) 1_655 1_655 ?
Br6 Pb2 Br2 84.68(5) . 1_655 ?
Br6 Pb2 Br4 172.75(6) . . ?
Br6 Pb2 Br3 97.65(6) . . ?
Br6 Pb2 Br1 85.68(6) . 1_655 ?
Br6 Pb2 Br5 89.79(6) . . ?
Br3 Pb2 Br2 170.97(6) . 1_655 ?
Br3 Pb2 Br4 80.43(5) . . ?
Br3 Pb2 Br1 93.02(6) . 1_655 ?
Br1 Pb2 Br4 101.37(6) 1_655 . ?
Br5 Pb2 Br2 101.41(7) . 1_655 ?
Br5 Pb2 Br4 83.15(5) . . ?
Br5 Pb2 Br3 87.35(7) . . ?
Br5 Pb2 Br1 175.46(6) . 1_655 ?
Pb1 Br2 Pb2 80.86(5) . 1_455 ?
Pb1 Br4 Pb2 78.87(5) . . ?
Pb2 Br6 Pb1 80.13(5) . 1_655 ?
Pb2 Br3 Pb1 77.46(5) . . ?
Pb1 Br1 Pb2 79.02(5) . 1_455 ?
Pb2 Br5 Pb1 80.89(6) . . ?
H2E O2 H2F 99.8 . . ?
C10 O6 H6 109.5 . . ?
H2A N2 H2B 108.6 . . ?
C6 N2 H2A 110.4 . . ?
C6 N2 H2B 110.4 . . ?
C9 N2 H2A 110.4 . . ?
C9 N2 H2B 110.4 . . ?
C9 N2 C6 106.8(14) . . ?
H1C O1 H1D 112.5 . . ?
O5 C10 O6 126.2(19) . . ?
O5 C10 C6 123.0(18) . . ?
O6 C10 C6 110.8(16) . . ?
N2 C6 C10 110.6(15) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 C7 102.6(14) . . ?
C10 C6 H6A 110.2 . . ?
C10 C6 C7 112.7(15) . . ?
C7 C6 H6A 110.2 . . ?
N2 C9 H9B 110.4 . . ?
N2 C9 H9A 110.4 . . ?
H9B C9 H9A 108.6 . . ?
C8 C9 N2 106.5(15) . . ?
C8 C9 H9B 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C9 C8 C7 109.5(18) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C8 C7 C6 105.8(15) . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
H1A N1 H1B 108.2 . . ?
C1 N1 H1A 109.7 . . ?
C1 N1 H1B 109.7 . . ?
C4 N1 H1A 109.7 . . ?
C4 N1 H1B 109.7 . . ?
C4 N1 C1 109.7(12) . . ?
N1 C1 H1 111.4 . . ?
C2 C1 N1 101.9(13) . . ?
C2 C1 H1 111.4 . . ?
C5 C1 N1 107.2(15) . . ?
C5 C1 H1 111.4 . . ?
C5 C1 C2 112.9(17) . . ?
C1 C2 H2C 110.3 . . ?
C1 C2 H2D 110.3 . . ?
H2C C2 H2D 108.6 . . ?
C3 C2 C1 107.0(14) . . ?
C3 C2 H2C 110.3 . . ?
C3 C2 H2D 110.3 . . ?
O3 C5 C1 123.9(17) . . ?
O3 C5 O4 124.9(19) . . ?
O4 C5 C1 111.1(17) . . ?
C5 O4 H4 108.6 . . ?
N1 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C3 C4 N1 102.7(15) . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C2 C3 C4 110.4(19) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?

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
O5 C10 C6 N2 -17(3) . . . . ?
O5 C10 C6 C7 98(2) . . . . ?
O6 C10 C6 N2 165.0(16) . . . . ?
O6 C10 C6 C7 -81(2) . . . . ?
N2 C6 C7 C8 -19(2) . . . . ?
N2 C9 C8 C7 16(3) . . . . ?
C10 C6 C7 C8 -138.2(17) . . . . ?
C6 N2 C9 C8 -29(2) . . . . ?
C9 N2 C6 C10 149.4(15) . . . . ?
C9 N2 C6 C7 29.0(18) . . . . ?
C9 C8 C7 C6 3(3) . . . . ?
N1 C1 C2 C3 21(3) . . . . ?
N1 C1 C5 O3 -7(3) . . . . ?
N1 C1 C5 O4 170.9(15) . . . . ?
N1 C4 C3 C2 26(3) . . . . ?
C1 N1 C4 C3 -11(2) . . . . ?
C1 C2 C3 C4 -31(3) . . . . ?
C2 C1 C5 O3 105(2) . . . . ?
C2 C1 C5 O4 -78(2) . . . . ?
C5 C1 C2 C3 -94(2) . . . . ?
C4 N1 C1 C2 -5(2) . . . . ?
C4 N1 C1 C5 113.6(18) . . . . ?

_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 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.671
