# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_PbSK50_BI
_database_code_depnum_ccdc_archive 'CCDC 2242818'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H7 Cl4 O9.50 Pb2 '
_chemical_formula_weight         907.42

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6265(4)
_cell_length_b                   19.6265(4)
_cell_length_c                   13.3507(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4453.7(2)
_cell_formula_units_Z            9
_cell_measurement_temperature    100.0(10)
_cell_measurement_reflns_used    20747
_cell_measurement_theta_min      1.940
_cell_measurement_theta_max      27.062

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.045
_exptl_crystal_F_000             3699
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    17.583
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20731
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         27.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2180
_reflns_number_gt                2028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+86.6868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2180
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.82214(2) 0.57936(2) 0.27736(2) 0.01728(7) Uani 1 1 d . . . . .
Cl1 Cl 0.67219(7) 0.54140(6) 0.61259(8) 0.0137(2) Uani 1 1 d . . . . .
Cl2 Cl 0.89318(7) 0.90382(6) 0.65126(9) 0.0155(2) Uani 1 1 d . . . . .
O1 O 0.73833(19) 0.5972(2) 0.4031(2) 0.0217(8) Uani 1 1 d . . . . .
O2 O 0.86650(19) 0.6769(2) 0.4134(2) 0.0198(8) Uani 1 1 d . . . . .
O3 O 0.7067(2) 0.7949(2) 0.8258(2) 0.0167(7) Uani 1 1 d . . . . .
O4 O 0.8292(2) 0.8321(2) 0.8690(3) 0.0244(8) Uani 1 1 d . . . . .
C8 C 0.7720(3) 0.7984(3) 0.8103(3) 0.0135(9) Uani 1 1 d . . . . .
C3 C 0.7335(3) 0.6427(3) 0.6176(3) 0.0119(9) Uani 1 1 d . . . . .
C7 C 0.8378(3) 0.7656(3) 0.5563(3) 0.0118(9) Uani 1 1 d . . . . .
H7 H 0.874243 0.794801 0.506878 0.014 Uiso 1 1 calc R U . . .
C4 C 0.7296(3) 0.6798(3) 0.7038(3) 0.0116(9) Uani 1 1 d . . . . .
H4 H 0.693328 0.650638 0.753346 0.014 Uiso 1 1 calc R U . . .
C2 C 0.7886(2) 0.6851(3) 0.5426(3) 0.0104(9) Uani 1 1 d . . . . .
C1 C 0.7982(3) 0.6501(3) 0.4473(3) 0.0125(9) Uani 1 1 d . . . . .
C6 C 0.8337(3) 0.8030(3) 0.6413(3) 0.0112(9) Uani 1 1 d . . . . .
C5 C 0.7793(3) 0.7601(3) 0.7171(3) 0.0104(9) Uani 1 1 d . . . . .
O5 O 0.9893(4) 0.9107(5) 0.9103(8) 0.080(3) Uani 0.75 1 d G . P . .
H5A H 0.942987 0.885973 0.882655 0.120 Uiso 0.75 1 d G U P . .
H5B H 1.008617 0.961175 0.904134 0.120 Uiso 0.75 1 d G U P . .


_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 O2 2.461(3) . ?
Pb1 O1 2.495(3) . ?
Pb1 O3 2.515(3) 6_564 ?
Pb1 O3 2.615(3) 12_656 ?
Pb1 C1 2.819(4) . ?
Cl1 C3 1.736(5) . ?
Cl2 C6 1.728(5) . ?
O1 C1 1.259(6) . ?
O2 C1 1.254(6) . ?
O3 C8 1.266(6) . ?
O4 C8 1.253(6) . ?
C8 C5 1.498(6) . ?
C3 C4 1.384(6) . ?
C3 C2 1.402(6) . ?
C7 C6 1.375(6) . ?
C7 C2 1.392(6) . ?
C7 H7 0.9300 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C2 C1 1.502(6) . ?
C6 C5 1.404(6) . ?
O5 H5A 0.8695 . ?
O5 H5B 0.8693 . ?

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
O2 Pb1 O1 52.81(11) . . ?
O2 Pb1 O3 102.89(12) . 6_564 ?
O1 Pb1 O3 82.29(11) . 6_564 ?
O2 Pb1 O3 80.68(11) . 12_656 ?
O1 Pb1 O3 113.33(12) . 12_656 ?
O3 Pb1 O3 62.84(12) 6_564 12_656 ?
O2 Pb1 C1 26.38(12) . . ?
O1 Pb1 C1 26.51(12) . . ?
O3 Pb1 C1 94.34(12) 6_564 . ?
O3 Pb1 C1 98.70(12) 12_656 . ?
C1 O1 Pb1 91.3(3) . . ?
C1 O2 Pb1 92.9(3) . . ?
C8 O3 Pb1 98.2(3) . 8_655 ?
C8 O3 Pb1 136.8(3) . 11_566 ?
Pb1 O3 Pb1 117.16(12) 8_655 11_566 ?
O4 C8 O3 122.9(4) . . ?
O4 C8 C5 119.9(4) . . ?
O3 C8 C5 117.1(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 Cl1 116.5(3) . . ?
C2 C3 Cl1 122.7(3) . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 117.1(4) . . ?
C3 C2 C1 124.8(4) . . ?
O2 C1 O1 122.6(4) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 119.7(4) . . ?
O2 C1 Pb1 60.7(2) . . ?
O1 C1 Pb1 62.2(2) . . ?
C2 C1 Pb1 175.4(3) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 Cl2 119.2(3) . . ?
C5 C6 Cl2 120.4(3) . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C8 119.1(4) . . ?
C6 C5 C8 122.2(4) . . ?
H5A O5 H5B 109.6 . . ?

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
Pb1 O3 C8 O4 21.3(5) 8_655 . . . ?
Pb1 O3 C8 O4 167.0(3) 11_566 . . . ?
Pb1 O3 C8 C5 -158.7(3) 8_655 . . . ?
Pb1 O3 C8 C5 -13.0(7) 11_566 . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
Cl1 C3 C4 C5 176.6(3) . . . . ?
C6 C7 C2 C3 0.9(6) . . . . ?
C6 C7 C2 C1 -179.8(4) . . . . ?
C4 C3 C2 C7 -1.6(6) . . . . ?
Cl1 C3 C2 C7 -176.7(3) . . . . ?
C4 C3 C2 C1 179.2(4) . . . . ?
Cl1 C3 C2 C1 4.0(6) . . . . ?
Pb1 O2 C1 O1 -6.7(5) . . . . ?
Pb1 O2 C1 C2 175.1(3) . . . . ?
Pb1 O1 C1 O2 6.6(5) . . . . ?
Pb1 O1 C1 C2 -175.2(4) . . . . ?
C7 C2 C1 O2 37.0(6) . . . . ?
C3 C2 C1 O2 -143.8(5) . . . . ?
C7 C2 C1 O1 -141.3(5) . . . . ?
C3 C2 C1 O1 38.0(7) . . . . ?
C2 C7 C6 C5 0.2(7) . . . . ?
C2 C7 C6 Cl2 -177.0(3) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C4 C5 C8 178.6(4) . . . . ?
C7 C6 C5 C4 -0.6(6) . . . . ?
Cl2 C6 C5 C4 176.6(3) . . . . ?
C7 C6 C5 C8 -179.2(4) . . . . ?
Cl2 C6 C5 C8 -2.0(6) . . . . ?
O4 C8 C5 C4 119.4(5) . . . . ?
O3 C8 C5 C4 -60.7(6) . . . . ?
O4 C8 C5 C6 -62.1(6) . . . . ?
O3 C8 C5 C6 117.9(5) . . . . ?

_refine_diff_density_max         1.519
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.159



####################################################################### 
# 
# 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_Pb6sk50_AI_2h
_database_code_depnum_ccdc_archive 'CCDC 2242819'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H3.60 Cl2 O4.80 Pb'
_chemical_formula_weight         454.60

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'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6501(3)
_cell_length_b                   19.6501(3)
_cell_length_c                   13.3615(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4468.02(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    100.0(10)
_cell_measurement_reflns_used    30678
_cell_measurement_theta_min      1.938
_cell_measurement_theta_max      26.375

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_F_000             3708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    17.527
_shelx_estimated_absorpt_T_min   0.127
_shelx_estimated_absorpt_T_max   0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30678
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2031
_reflns_number_gt                1859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+43.4839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2031
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.82212(2) 0.57937(2) 0.27739(2) 0.01790(7) Uani 1 1 d . . . . .
Cl02 Cl 0.67216(7) 0.54140(6) 0.61267(8) 0.0145(2) Uani 1 1 d . . . . .
Cl03 Cl 0.89312(7) 0.90377(6) 0.65142(8) 0.0158(2) Uani 1 1 d . . . . .
O1 O 0.73846(18) 0.5972(2) 0.4029(2) 0.0214(8) Uani 1 1 d . . . . .
O3 O 0.70674(19) 0.79464(19) 0.8256(2) 0.0166(7) Uani 1 1 d . . . . .
O2 O 0.86650(18) 0.6768(2) 0.4137(2) 0.0193(8) Uani 1 1 d . . . . .
O4 O 0.8293(2) 0.8323(2) 0.8691(2) 0.0261(8) Uani 1 1 d . . . . .
C8 C 0.7719(3) 0.7984(3) 0.8101(3) 0.0145(10) Uani 1 1 d . . . . .
C7 C 0.8376(3) 0.7652(3) 0.5562(3) 0.0120(9) Uani 1 1 d . . . . .
H7 H 0.874176 0.794268 0.506979 0.014 Uiso 1 1 calc R U . . .
C5 C 0.7792(3) 0.7601(3) 0.7165(3) 0.0115(9) Uani 1 1 d . . . . .
C3 C 0.7339(3) 0.6426(3) 0.6181(3) 0.0117(9) Uani 1 1 d . . . . .
C1 C 0.7983(3) 0.6501(3) 0.4477(3) 0.0128(9) Uani 1 1 d . . . . .
C2 C 0.7886(3) 0.6851(3) 0.5430(3) 0.0119(9) Uani 1 1 d . . . . .
C6 C 0.8331(3) 0.8024(3) 0.6413(3) 0.0119(9) Uani 1 1 d . . . . .
C4 C 0.7297(3) 0.6800(3) 0.7039(3) 0.0124(9) Uani 1 1 d . . . . .
H4 H 0.693381 0.651101 0.753377 0.015 Uiso 1 1 calc R U . . .
O5 O 0.9901(4) 0.9120(5) 0.9079(7) 0.090(3) Uani 0.8 1 d G . P . .
H5A H 0.966848 0.899882 0.965889 0.135 Uiso 0.8 1 d G U P . .
H5B H 0.951972 0.895574 0.864778 0.135 Uiso 0.8 1 d G U P . .


_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 O2 2.464(3) . ?
Pb1 O1 2.493(3) . ?
Pb1 O3 2.522(3) 6_564 ?
Pb1 O3 2.619(3) 12_656 ?
Pb1 C1 2.826(4) . ?
Cl02 C3 1.738(5) . ?
Cl03 C6 1.740(5) . ?
O1 C1 1.264(5) . ?
O3 C8 1.262(5) . ?
O2 C1 1.256(5) . ?
O4 C8 1.260(6) . ?
C8 C5 1.503(6) . ?
C7 C6 1.379(6) . ?
C7 C2 1.386(6) . ?
C7 H7 0.9300 . ?
C5 C4 1.386(6) . ?
C5 C6 1.394(6) . ?
C3 C4 1.387(6) . ?
C3 C2 1.400(6) . ?
C1 C2 1.502(6) . ?
C4 H4 0.9300 . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8702 . ?

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
O2 Pb1 O1 52.82(10) . . ?
O2 Pb1 O3 102.98(11) . 6_564 ?
O1 Pb1 O3 82.24(11) . 6_564 ?
O2 Pb1 O3 80.69(10) . 12_656 ?
O1 Pb1 O3 113.38(11) . 12_656 ?
O3 Pb1 O3 63.04(12) 6_564 12_656 ?
O2 Pb1 C1 26.35(11) . . ?
O1 Pb1 C1 26.57(11) . . ?
O3 Pb1 C1 94.40(11) 6_564 . ?
O3 Pb1 C1 98.73(11) 12_656 . ?
C1 O1 Pb1 91.5(3) . . ?
C8 O3 Pb1 98.2(3) . 8_655 ?
C8 O3 Pb1 136.8(3) . 11_566 ?
Pb1 O3 Pb1 116.96(12) 8_655 11_566 ?
C1 O2 Pb1 93.1(3) . . ?
O4 C8 O3 122.9(4) . . ?
O4 C8 C5 120.1(4) . . ?
O3 C8 C5 117.1(4) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 C8 118.8(4) . . ?
C6 C5 C8 122.4(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 Cl02 116.6(3) . . ?
C2 C3 Cl02 122.8(3) . . ?
O2 C1 O1 122.1(4) . . ?
O2 C1 C2 117.9(4) . . ?
O1 C1 C2 120.0(4) . . ?
O2 C1 Pb1 60.6(2) . . ?
O1 C1 Pb1 61.9(2) . . ?
C2 C1 Pb1 175.6(3) . . ?
C7 C2 C3 118.4(4) . . ?
C7 C2 C1 116.9(4) . . ?
C3 C2 C1 124.7(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 Cl03 119.0(3) . . ?
C5 C6 Cl03 120.3(3) . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
H5A O5 H5B 104.5 . . ?

_refine_diff_density_max         1.718
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.155



####################################################################### 
# 
# 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_pbsk50_AI_5h
_database_code_depnum_ccdc_archive 'CCDC 2269214'
loop_
_audit_author_name
_audit_author_address
'Mohammad Mir'
;Aliah University
India
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H3.814 Cl2 O4.907 Pb'
_chemical_formula_sum            'C8 H3.814 Cl2 O4.907 Pb'
_chemical_formula_weight         456.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.8059(2)
_cell_length_b                   19.8059(2)
_cell_length_c                   13.3701(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4542.07(11)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.117
_shelx_estimated_absorpt_T_min   0.031
_exptl_absorpt_coefficient_mu    37.458
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3727.8
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1984
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.073
_diffrn_reflns_theta_min         4.193
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1782
_reflns_number_total             1837
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         5.087
_refine_diff_density_min         -14.092
_refine_diff_density_rms         0.972
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1310
_refine_ls_restrained_S_all      1.832
_refine_ls_shift/su_max          6.469
_refine_ls_shift/su_mean         0.590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3811
_refine_ls_wR_factor_ref         0.3836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.41957(4) 0.17752(4) 0.27778(5) 0.0135(7) Uani 1 1 d . . . . .
Cl1 Cl 0.4567(2) 0.3275(2) 0.6147(4) 0.0167(11) Uani 1 1 d . . . . .
Cl2 Cl 0.0980(3) 0.1078(3) 0.6497(4) 0.0220(12) Uani 1 1 d . . . . .
O1 O 0.3998(11) 0.2619(10) 0.4037(13) 0.034(4) Uani 1 1 d . . . . .
O3 O 0.2037(10) 0.2924(9) 0.8246(13) 0.027(4) Uani 1 1 d . . . . .
O2 O 0.3223(11) 0.1325(8) 0.4136(14) 0.035(4) Uani 1 1 d . . . . .
O4 O 0.1678(9) 0.1710(8) 0.8682(13) 0.029(4) Uani 1 1 d . . . . .
C5 C 0.2396(12) 0.2198(11) 0.7156(17) 0.018(4) Uani 1 1 d . . . . .
C3 C 0.3565(12) 0.2674(11) 0.6209(15) 0.015(4) Uani 1 1 d . . . . .
C4 C 0.3190(11) 0.2690(11) 0.7045(17) 0.016(4) Uani 1 1 d . . . . .
H4 H 0.347038 0.303849 0.755439 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2354(12) 0.1649(11) 0.5545(12) 0.010(4) Uani 1 1 d . . . . .
H7 H 0.207163 0.130523 0.503274 0.012 Uiso 1 1 calc R U . . .
C6 C 0.1980(12) 0.1670(12) 0.6382(19) 0.022(5) Uani 1 1 d . . . . .
C8 C 0.1989(13) 0.2271(12) 0.8089(15) 0.017(4) Uani 1 1 d . . . . .
C1 C 0.3524(11) 0.2026(10) 0.4478(15) 0.012(4) Uani 1 1 d . . . . .
C2 C 0.3139(11) 0.2123(10) 0.5443(15) 0.013(4) Uani 1 1 d . . . . .
O5 O 0.096(2) 0.012(3) 0.917(4) 0.15(3) Uani 0.91(10) 1 d G . P . .
H5A H 0.066634 0.007261 0.868069 0.230 Uiso 0.91(10) 1 d G U P . .
H5B H 0.130135 0.003030 0.893312 0.230 Uiso 0.91(10) 1 d G U P . .


_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 O1 2.537(17) . ?
Pb1 O3 2.517(16) 5_554 ?
Pb1 O3 2.623(15) 11_556 ?
Pb1 O2 2.467(17) . ?
Pb1 C1 2.802(19) . ?
Cl1 C3 1.73(2) . ?
Cl2 C6 1.73(2) . ?
O1 C1 1.23(3) . ?
O3 C8 1.27(2) . ?
O2 C1 1.29(2) . ?
O4 C8 1.25(3) . ?
C5 C4 1.38(3) . ?
C5 C6 1.41(3) . ?
C5 C8 1.53(3) . ?
C3 C4 1.35(3) . ?
C3 C2 1.42(3) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.35(3) . ?
C7 C2 1.36(3) . ?
C1 C2 1.56(3) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8504 . ?

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
O1 Pb1 O3 112.1(6) . 11_556 ?
O1 Pb1 C1 26.0(5) . . ?
O3 Pb1 O1 82.0(6) 5_554 . ?
O3 Pb1 O3 63.0(5) 5_554 11_556 ?
O3 Pb1 C1 99.2(5) 11_556 . ?
O3 Pb1 C1 95.5(6) 5_554 . ?
O2 Pb1 O1 53.1(5) . . ?
O2 Pb1 O3 80.1(6) . 11_556 ?
O2 Pb1 O3 103.8(6) . 5_554 ?
O2 Pb1 C1 27.4(5) . . ?
C1 O1 Pb1 89.2(12) . . ?
Pb1 O3 Pb1 117.0(5) 9 12_556 ?
C8 O3 Pb1 137.1(14) . 12_556 ?
C8 O3 Pb1 98.0(13) . 9 ?
C1 O2 Pb1 90.9(12) . . ?
C4 C5 C6 118.8(19) . . ?
C4 C5 C8 119.3(19) . . ?
C6 C5 C8 121.9(18) . . ?
C4 C3 Cl1 118.5(16) . . ?
C4 C3 C2 119.4(19) . . ?
C2 C3 Cl1 121.9(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121(2) . . ?
C3 C4 H4 119.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 121.0(17) . . ?
C2 C7 H7 119.5 . . ?
C5 C6 Cl2 119.0(16) . . ?
C7 C6 Cl2 120.7(17) . . ?
C7 C6 C5 120.2(18) . . ?
O3 C8 C5 117.2(19) . . ?
O4 C8 O3 123.8(19) . . ?
O4 C8 C5 118.8(18) . . ?
O1 C1 Pb1 64.9(11) . . ?
O1 C1 O2 125.4(19) . . ?
O1 C1 C2 117.9(17) . . ?
O2 C1 Pb1 61.7(11) . . ?
O2 C1 C2 115.8(17) . . ?
C2 C1 Pb1 177.0(13) . . ?
C3 C2 C1 123.5(17) . . ?
C7 C2 C3 119.3(18) . . ?
C7 C2 C1 117.2(16) . . ?
H5A O5 H5B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O1 C1 O2 -12(2) . . . . ?
Pb1 O1 C1 C2 178.8(15) . . . . ?
Pb1 O3 C8 O4 -24(2) 9 . . . ?
Pb1 O3 C8 O4 -169.2(15) 12_556 . . . ?
Pb1 O3 C8 C5 161.5(16) 9 . . . ?
Pb1 O3 C8 C5 16(3) 12_556 . . . ?
Pb1 O2 C1 O1 13(2) . . . . ?
Pb1 O2 C1 C2 -178.2(14) . . . . ?
Cl1 C3 C4 C5 -177.0(16) . . . . ?
Cl1 C3 C2 C7 178.1(16) . . . . ?
Cl1 C3 C2 C1 -2(3) . . . . ?
O1 C1 C2 C3 -45(3) . . . . ?
O1 C1 C2 C7 135(2) . . . . ?
O2 C1 C2 C3 145(2) . . . . ?
O2 C1 C2 C7 -35(3) . . . . ?
C4 C5 C6 Cl2 -177.6(16) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C4 C5 C8 O3 59(3) . . . . ?
C4 C5 C8 O4 -116(2) . . . . ?
C4 C3 C2 C7 3(3) . . . . ?
C4 C3 C2 C1 -176.6(19) . . . . ?
C6 C5 C4 C3 0(3) . . . . ?
C6 C5 C8 O3 -118(2) . . . . ?
C6 C5 C8 O4 67(3) . . . . ?
C6 C7 C2 C3 -3(3) . . . . ?
C6 C7 C2 C1 177(2) . . . . ?
C8 C5 C4 C3 -176(2) . . . . ?
C8 C5 C6 Cl2 -1(3) . . . . ?
C8 C5 C6 C7 177(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C7 C6 Cl2 178.8(17) . . . . ?
C2 C7 C6 C5 1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
