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

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

data_(Rac_MBA)2PbI4
_database_code_depnum_ccdc_archive 'CCDC 2162947'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 I4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         959.16

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.660(3)
_cell_length_b                   9.3799(19)
_cell_length_c                   8.7777(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.86(3)
_cell_angle_gamma                90
_cell_volume                     1189.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6270
_cell_measurement_theta_min      2.5890
_cell_measurement_theta_max      28.1900
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856

_exptl_absorpt_coefficient_mu    12.288
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.559022
_exptl_absorpt_correction_T_max  0.745686

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            2128
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             2128
_reflns_number_gt                1712
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1700
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.355
_refine_ls_number_reflns         2128
_refine_ls_number_parameters     98
_refine_ls_number_restraints     67
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+10.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb01 0 0.5 0.5 0.0458(14) Uani d . P S 1 . .
I I002 -0.00066(11) 0.69669(16) 0.19408(17) 0.0540(14) Uani d . . . 1 . .
I I003 0.22041(10) 0.47485(17) 0.55008(19) 0.0578(14) Uani d . . . 1 . .
C C7 0.2373(18) 0.466(3) 0.034(2) 0.058(5) Uani d . . . 1 . .
H H7 0.220244 0.416427 -0.065619 0.07 Uiso calc U . R 1 . .
C C8 0.2176(18) 0.608(3) 0.005(3) 0.072(8) Uani d . . . 1 . .
H H8A 0.259333 0.646443 -0.057949 0.108 Uiso calc U . R 1 . .
H H8B 0.224618 0.659218 0.100788 0.108 Uiso calc U . R 1 . .
H H8C 0.155047 0.617789 -0.04885 0.108 Uiso calc U . R 1 . .
N N0A 0.1889(17) 0.397(2) 0.137(3) 0.074(6) Uani d . . . 1 . .
H H0AA 0.128293 0.405067 0.103311 0.111 Uiso calc U . R 1 . .
H H0AB 0.203218 0.436862 0.229915 0.111 Uiso calc U . R 1 . .
H H0AC 0.204365 0.305068 0.143198 0.111 Uiso calc U . R 1 . .
C C1 0.3501(9) 0.4293(18) 0.096(2) 0.067(5) Uani d . . G 1 . .
C C2 0.3957(12) 0.4921(16) 0.2309(19) 0.068(6) Uani d . . G 1 . .
H H2 0.363409 0.550919 0.288335 0.082 Uiso calc U . R 1 . .
C C3 0.4895(12) 0.4669(17) 0.2803(17) 0.077(7) Uani d . . G 1 . .
H H3 0.520034 0.508894 0.37087 0.092 Uiso calc U . R 1 . .
C C4 0.5378(9) 0.3789(18) 0.194(2) 0.068(6) Uani d . . G 1 . .
H H4 0.600591 0.362055 0.227576 0.082 Uiso calc U . R 1 . .
C C5 0.4922(11) 0.3161(17) 0.059(2) 0.073(6) Uani d . . G 1 . .
H H5 0.524523 0.25724 0.001748 0.088 Uiso calc U . R 1 . .
C C6 0.3984(11) 0.3413(18) 0.0097(16) 0.067(6) Uani d . . G 1 . .
H H6 0.367898 0.299263 -0.080789 0.081 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb01 I003 3_566 3.1941(16) ?
Pb01 I003 . 3.1941(16) ?
Pb01 I002 . 3.2567(15) ?
Pb01 I002 3_566 3.2567(15) ?
Pb01 I002 2_545 3.3169(16) ?
Pb01 I002 4_576 3.3169(16) ?
C7 C8 . 1.38(3) ?
C7 N0A . 1.40(3) ?
C7 C1 . 1.69(3) ?
C7 H7 . 0.98 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
N0A H0AA . 0.89 ?
N0A H0AB . 0.89 ?
N0A H0AC . 0.89 ?
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C2 C3 . 1.39 ?
C2 H2 . 0.93 ?
C3 C4 . 1.39 ?
C3 H3 . 0.93 ?
C4 C5 . 1.39 ?
C4 H4 . 0.93 ?
C5 C6 . 1.39 ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I003 Pb01 I003 3_566 . 180.0 ?
I003 Pb01 I002 3_566 . 89.12(5) ?
I003 Pb01 I002 . . 90.88(5) ?
I003 Pb01 I002 3_566 3_566 90.88(5) ?
I003 Pb01 I002 . 3_566 89.12(5) ?
I002 Pb01 I002 . 3_566 180.00(4) ?
I003 Pb01 I002 3_566 2_545 94.85(4) ?
I003 Pb01 I002 . 2_545 85.15(4) ?
I002 Pb01 I002 . 2_545 93.571(19) ?
I002 Pb01 I002 3_566 2_545 86.429(19) ?
I003 Pb01 I002 3_566 4_576 85.15(4) ?
I003 Pb01 I002 . 4_576 94.85(4) ?
I002 Pb01 I002 . 4_576 86.429(19) ?
I002 Pb01 I002 3_566 4_576 93.571(19) ?
I002 Pb01 I002 2_545 4_576 180.00(4) ?
Pb01 I002 Pb01 . 2 155.44(5) ?
C8 C7 N0A . . 117.(2) ?
C8 C7 C1 . . 115.(2) ?
N0A C7 C1 . . 106.0(19) ?
C8 C7 H7 . . 106.2 ?
N0A C7 H7 . . 106.2 ?
C1 C7 H7 . . 106.2 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 N0A H0AA . . 109.5 ?
C7 N0A H0AB . . 109.5 ?
H0AA N0A H0AB . . 109.5 ?
C7 N0A H0AC . . 109.5 ?
H0AA N0A H0AC . . 109.5 ?
H0AB N0A H0AC . . 109.5 ?
C2 C1 C6 . . 120.0 ?
C2 C1 C7 . . 119.4(13) ?
C6 C1 C7 . . 120.5(13) ?
C3 C2 C1 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?

####################################################################### 
# 
# 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_(S_MBA)2PbI4
_database_code_depnum_ccdc_archive 'CCDC 2162950'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 I4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         959.16
_chemical_absolute_configuration rm

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_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                   8.8315(13)
_cell_length_b                   9.1847(13)
_cell_length_c                   28.569(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2317.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6554
_cell_measurement_theta_min      2.8513
_cell_measurement_theta_max      28.2998
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_density_meas      Nill
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    12.611
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27087
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             4706
_reflns_number_gt                4190
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1758
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_restrained_S_all      0.728
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     173
_refine_ls_number_restraints     155
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+10.5000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(4)

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb01 0.10783(10) 0.49466(10) 0.49932(5) 0.0241(11) Uani d . . . 1 . .
I I002 0.1173(3) 0.5163(2) 0.38815(7) 0.0241(12) Uani d . . . 1 . .
I I003 0.29849(18) 0.79993(18) 0.49995(10) 0.0259(12) Uani d . . . 1 . .
I I004 0.41841(18) 0.31793(18) 0.49953(10) 0.0269(12) Uani d . . . 1 . .
I I005 0.1260(3) 0.5381(2) 0.60950(10) 0.0337(13) Uani d . . . 1 . .
C C1 0.561(3) 0.522(3) 0.6730(7) 0.046(7) Uani d . . G 1 . .
C C2 0.451(2) 0.475(3) 0.7047(9) 0.046(8) Uani d . . G 1 . .
H H2 0.376064 0.411002 0.695082 0.055 Uiso calc U . R 1 . .
C C3 0.455(3) 0.524(4) 0.7507(8) 0.054(11) Uani d . . G 1 . .
H H3 0.382142 0.492695 0.771901 0.065 Uiso calc U . R 1 . .
C C4 0.568(3) 0.620(4) 0.7650(6) 0.053(11) Uani d . . G 1 . .
H H4 0.570248 0.652528 0.795833 0.064 Uiso calc U . R 1 . .
C C5 0.677(3) 0.667(3) 0.7334(9) 0.042(7) Uani d . . G 1 . .
H H5 0.752278 0.730671 0.742947 0.051 Uiso calc U . R 1 . .
C C6 0.673(2) 0.618(3) 0.6873(8) 0.046(7) Uani d . . G 1 . .
H H6 0.746203 0.648979 0.666127 0.055 Uiso calc U . R 1 . .
C C7 0.5632 0.4679 0.6229 0.05 Uani d . . D 1 . .
H H7 0.486236 0.391526 0.620113 0.06 Uiso calc U . R 1 . .
N N0B 0.528(5) 0.603(4) 0.4066(14) 0.045(8) Uani d U . . 1 . .
H H0BA 0.542821 0.698607 0.405025 0.067 Uiso calc U . R 1 . .
H H0BB 0.538055 0.573329 0.436068 0.067 Uiso calc U . R 1 . .
H H0BC 0.434894 0.582109 0.396533 0.067 Uiso calc U . R 1 . .
C C8 0.706(3) 0.409(4) 0.6041(11) 0.035(6) Uani d . . D 1 . .
H H8A 0.768263 0.487141 0.592965 0.052 Uiso calc U . R 1 . .
H H8B 0.68442 0.343278 0.578817 0.052 Uiso calc U . R 1 . .
H H8C 0.758805 0.357232 0.628437 0.052 Uiso calc U . R 1 . .
C C9 0.615(3) 0.577(4) 0.3236(6) 0.050(8) Uani d . . DG 1 . .
C C10 0.493(3) 0.509(3) 0.3018(8) 0.047(8) Uani d . . G 1 . .
H H10 0.428103 0.450707 0.318974 0.056 Uiso calc U . R 1 . .
C C11 0.469(3) 0.530(3) 0.2542(8) 0.039(8) Uani d . . G 1 . .
H H11 0.387126 0.485132 0.239529 0.047 Uiso calc U . R 1 . .
C C12 0.566(3) 0.618(3) 0.2284(5) 0.037(7) Uani d . . G 1 . .
H H12 0.549831 0.63166 0.196569 0.045 Uiso calc U . R 1 . .
C C13 0.688(3) 0.685(3) 0.2503(7) 0.049(9) Uani d . . G 1 . .
H H13 0.753515 0.743763 0.233053 0.059 Uiso calc U . R 1 . .
C C14 0.713(3) 0.664(4) 0.2979(7) 0.052(9) Uani d . . G 1 . .
H H14 0.794494 0.70934 0.312498 0.062 Uiso calc U . R 1 . .
C C15 0.64367 0.5253 0.3759 0.05 Uani d . . D 1 . .
H H15 0.739829 0.571716 0.38429 0.06 Uiso calc U . R 1 . .
C C16 0.673(6) 0.365(3) 0.3834(16) 0.053(10) Uani d . . D 1 . .
H H16A 0.739537 0.329768 0.359307 0.08 Uiso calc U . R 1 . .
H H16B 0.579507 0.312751 0.382412 0.08 Uiso calc U . R 1 . .
H H16C 0.720397 0.351154 0.413425 0.08 Uiso calc U . R 1 . .
N N0A 0.510(4) 0.597(3) 0.5935(12) 0.034(6) Uani d . . . 1 . .
H H0AA 0.409782 0.602489 0.594332 0.051 Uiso calc U . R 1 . .
H H0AB 0.540973 0.585647 0.564101 0.051 Uiso calc U . R 1 . .
H H0AC 0.54959 0.678938 0.605105 0.051 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb01 I005 . 3.177(3) ?
Pb01 I002 . 3.183(3) ?
Pb01 I004 . 3.1872(19) ?
Pb01 I003 . 3.2706(19) ?
Pb01 I003 4_466 3.3202(19) ?
Pb01 I004 4_456 3.3231(19) ?
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C1 C7 . 1.515(19) ?
C2 C3 . 1.39 ?
C2 H2 . 0.93 ?
C3 C4 . 1.39 ?
C3 H3 . 0.93 ?
C4 C5 . 1.39 ?
C4 H4 . 0.93 ?
C5 C6 . 1.39 ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C8 . 1.48(2) ?
C7 N0A . 1.53(4) ?
C7 H7 . 0.98 ?
N0B C15 . 1.52(4) ?
N0B H0BA . 0.89 ?
N0B H0BB . 0.89 ?
N0B H0BC . 0.89 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 C10 . 1.39 ?
C9 C14 . 1.39 ?
C9 C15 . 1.586(15) ?
C10 C11 . 1.39 ?
C10 H10 . 0.93 ?
C11 C12 . 1.39 ?
C11 H11 . 0.93 ?
C12 C13 . 1.39 ?
C12 H12 . 0.93 ?
C13 C14 . 1.39 ?
C13 H13 . 0.93 ?
C14 H14 . 0.93 ?
C15 C16 . 1.51(2) ?
C15 H15 . 0.98 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
N0A H0AA . 0.89 ?
N0A H0AB . 0.89 ?
N0A H0AC . 0.89 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I005 Pb01 I002 . . 168.33(6) ?
I005 Pb01 I004 . . 91.07(8) ?
I002 Pb01 I004 . . 90.64(7) ?
I005 Pb01 I003 . . 82.00(7) ?
I002 Pb01 I003 . . 86.47(7) ?
I004 Pb01 I003 . . 89.63(5) ?
I005 Pb01 I003 . 4_466 87.93(8) ?
I002 Pb01 I003 . 4_466 89.56(7) ?
I004 Pb01 I003 . 4_466 175.96(5) ?
I003 Pb01 I003 . 4_466 86.36(3) ?
I005 Pb01 I004 . 4_456 97.13(7) ?
I002 Pb01 I004 . 4_456 94.42(7) ?
I004 Pb01 I004 . 4_456 89.61(3) ?
I003 Pb01 I004 . 4_456 178.84(7) ?
I003 Pb01 I004 4_466 4_456 94.40(5) ?
Pb01 I003 Pb01 . 4_566 155.62(6) ?
Pb01 I004 Pb01 . 4_556 150.84(6) ?
C2 C1 C6 . . 120.0 ?
C2 C1 C7 . . 121.7(17) ?
C6 C1 C7 . . 118.3(17) ?
C3 C2 C1 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C8 C7 C1 . . 118.5(17) ?
C8 C7 N0A . . 110.4(19) ?
C1 C7 N0A . . 105.0(17) ?
C8 C7 H7 . . 107.5 ?
C1 C7 H7 . . 107.5 ?
N0A C7 H7 . . 107.5 ?
C15 N0B H0BA . . 109.5 ?
C15 N0B H0BB . . 109.5 ?
H0BA N0B H0BB . . 109.5 ?
C15 N0B H0BC . . 109.5 ?
H0BA N0B H0BC . . 109.5 ?
H0BB N0B H0BC . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 120.0 ?
C10 C9 C15 . . 114.4(17) ?
C14 C9 C15 . . 125.0(16) ?
C9 C10 C11 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C9 C14 H14 . . 120.0 ?
C16 C15 N0B . . 119.(3) ?
C16 C15 C9 . . 117.(2) ?
N0B C15 C9 . . 107.3(19) ?
C16 C15 H15 . . 103.7 ?
N0B C15 H15 . . 103.8 ?
C9 C15 H15 . . 103.8 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C7 N0A H0AA . . 109.5 ?
C7 N0A H0AB . . 109.5 ?
H0AA N0A H0AB . . 109.5 ?
C7 N0A H0AC . . 109.5 ?
H0AA N0A H0AC . . 109.5 ?
H0AB N0A H0AC . . 109.5 ?



####################################################################### 
# 
# 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_(Rac_MBA)2PbI4_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2175509'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-05-28 deposited with the CCDC.	2022-06-09 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 H24 I4 N2 Pb'
_chemical_formula_weight         959.16

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.458(3)
_cell_length_b                   9.2720(19)
_cell_length_c                   8.7055(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                90
_cell_volume                     1149.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2105
_cell_measurement_theta_min      2.621
_cell_measurement_theta_max      25.347

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   0.492737
_exptl_transmission_factor_max   0.745686
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    12.711
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2105
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2105
_reflns_number_gt                1893
_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)+(0.0100P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2105
_refine_ls_number_parameters     110
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.005
_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
Pb01 Pb 0.000000 0.500000 0.500000 0.0247(14) Uani 1 2 d S . P . .
H0 N 0.1869(12) 0.6044(18) 0.137(2) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.199789 0.700521 0.144271 0.058 Uiso 1 1 calc R U . . .
H8B H 0.199773 0.563809 0.233353 0.058 Uiso 1 1 calc R U . . .
H8C H 0.125201 0.591276 0.096211 0.058 Uiso 1 1 calc R U . . .
H8 C 0.2241(16) 0.390(3) 0.003(3) 0.049(6) Uani 1 1 d . . . . .
H0A H 0.265254 0.350290 -0.065218 0.073 Uiso 1 1 calc R U . . .
H0B H 0.158521 0.381480 -0.048880 0.073 Uiso 1 1 calc R U . . .
H0C H 0.233176 0.336012 0.101108 0.073 Uiso 1 1 calc R U . . .
C1 C 0.3511(14) 0.574(2) 0.089(2) 0.036(5) Uani 1 1 d . . . . .
I002 I -0.00050(8) 0.30544(12) 0.19147(12) 0.0269(14) Uani 1 1 d . . . . .
C2 C 0.3976(14) 0.508(2) 0.231(2) 0.039(5) Uani 1 1 d . . . . .
H2 H 0.363539 0.449805 0.290893 0.046 Uiso 1 1 calc R U . . .
I003 I 0.22189(8) 0.52422(13) 0.54987(14) 0.0309(14) Uani 1 1 d . . . . .
C3 C 0.4925(15) 0.531(2) 0.278(2) 0.038(5) Uani 1 1 d . . . . .
H3 H 0.525188 0.484700 0.368722 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5392(15) 0.622(2) 0.193(2) 0.039(5) Uani 1 1 d . . . . .
H4 H 0.604106 0.640346 0.227411 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4937(14) 0.688(2) 0.058(2) 0.037(5) Uani 1 1 d . . . . .
H5 H 0.526958 0.752190 0.001507 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2461(13) 0.535(2) 0.033(2) 0.030(4) Uani 1 1 d . U . . .
H7 H 0.228477 0.584822 -0.069630 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4021(17) 0.661(2) 0.007(2) 0.043(5) Uani 1 1 d . . . . .
H6 H 0.371748 0.703905 -0.087640 0.052 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 3.1702(13) . ?
Pb01 I003 3.1703(13) 3_566 ?
Pb01 I002 3.2345(12) . ?
Pb01 I002 3.2345(12) 3_566 ?
Pb01 I002 3.2867(12) 2 ?
Pb01 I002 3.2867(12) 4_566 ?
H0 C7 1.49(2) . ?
H0 H8A 0.9100 . ?
H0 H8B 0.9100 . ?
H0 H8C 0.9100 . ?
H8 C7 1.40(3) . ?
H8 H0A 0.9800 . ?
H8 H0B 0.9800 . ?
H8 H0C 0.9800 . ?
C1 C6 1.38(3) . ?
C1 C2 1.43(3) . ?
C1 C7 1.55(3) . ?
C2 C3 1.38(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.35(3) . ?
C5 H5 0.9500 . ?
C7 H7 1.0000 . ?
C6 H6 0.9500 . ?

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 I003 180.0 . 3_566 ?
I003 Pb01 I002 90.59(4) . . ?
I003 Pb01 I002 89.41(4) 3_566 . ?
I003 Pb01 I002 89.41(4) . 3_566 ?
I003 Pb01 I002 90.59(4) 3_566 3_566 ?
I002 Pb01 I002 180.00(4) . 3_566 ?
I003 Pb01 I002 85.28(3) . 2 ?
I003 Pb01 I002 94.72(3) 3_566 2 ?
I002 Pb01 I002 93.401(17) . 2 ?
I002 Pb01 I002 86.599(17) 3_566 2 ?
I003 Pb01 I002 94.72(3) . 4_566 ?
I003 Pb01 I002 85.28(3) 3_566 4_566 ?
I002 Pb01 I002 86.599(17) . 4_566 ?
I002 Pb01 I002 93.401(17) 3_566 4_566 ?
I002 Pb01 I002 180.0 2 4_566 ?
C7 H0 H8A 109.5 . . ?
C7 H0 H8B 109.5 . . ?
H8A H0 H8B 109.5 . . ?
C7 H0 H8C 109.5 . . ?
H8A H0 H8C 109.5 . . ?
H8B H0 H8C 109.5 . . ?
C7 H8 H0A 109.5 . . ?
C7 H8 H0B 109.5 . . ?
H0A H8 H0B 109.5 . . ?
C7 H8 H0C 109.5 . . ?
H0A H8 H0C 109.5 . . ?
H0B H8 H0C 109.5 . . ?
C6 C1 C2 118.8(18) . . ?
C6 C1 C7 123.6(18) . . ?
C2 C1 C7 117.5(18) . . ?
Pb01 I002 Pb01 154.40(4) . 2_545 ?
C3 C2 C1 119.3(19) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.2(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 122(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.4(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
H8 C7 H0 113.2(17) . . ?
H8 C7 C1 117.2(17) . . ?
H0 C7 C1 110.0(15) . . ?
H8 C7 H7 105.0 . . ?
H0 C7 H7 105.0 . . ?
C1 C7 H7 105.0 . . ?
C5 C6 C1 121.6(18) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_(S_MBA)2PbI4_100K
_database_code_depnum_ccdc_archive 'CCDC 2175510'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-05-28 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 I4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         959.16
_chemical_absolute_configuration rm

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_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                   8.846(3)
_cell_length_b                   9.196(3)
_cell_length_c                   28.620(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2328.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5764
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.31
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_crystal_density_diffrn    2.736
_exptl_crystal_density_meas      Nill
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    12.552
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.2834
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            42153
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             5764
_reflns_number_gt                5335
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1719
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         5764
_refine_ls_number_parameters     173
_refine_ls_number_restraints     147
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(3)

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

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb01 0.39292(7) 0.49443(8) 0.50083(4) 0.0262(9) Uani d . . . 1 . .
I I002 0.3826(2) 0.51804(18) 0.61194(6) 0.0280(9) Uani d . . . 1 . .
I I003 0.70188(14) 0.70058(14) 0.50004(7) 0.0278(9) Uani d . . . 1 . .
I I004 0.58244(14) 0.18204(14) 0.49949(7) 0.0293(9) Uani d . . . 1 . .
I I005 0.3747(2) 0.5362(2) 0.39064(7) 0.0342(10) Uani d . . . 1 . .
C C8 0.829(4) 0.377(4) 0.6185(13) 0.050(7) Uani d . . . 1 . .
H H8A 0.794888 0.359694 0.586343 0.074 Uiso calc U . R 1 . .
H H8B 0.752972 0.339347 0.640343 0.074 Uiso calc U . R 1 . .
H H8C 0.925074 0.326118 0.62364 0.074 Uiso calc U . R 1 . .
C C16 0.791(3) 0.403(3) 0.3966(10) 0.038(5) Uani d . . D 1 . .
H H16A 0.783844 0.298798 0.389351 0.057 Uiso calc U . R 1 . .
H H16B 0.709552 0.455003 0.380382 0.057 Uiso calc U . R 1 . .
H H16C 0.780532 0.41709 0.430351 0.057 Uiso calc U . R 1 . .
C C9 0.942(2) 0.520(2) 0.3278(5) 0.043(5) Uani d . . G 1 . .
C C10 0.8270(19) 0.613(2) 0.3131(6) 0.040(5) Uani d . . G 1 . .
H H10 0.751692 0.643936 0.334612 0.048 Uiso calc U . R 1 . .
C C11 0.823(2) 0.661(2) 0.2671(6) 0.043(6) Uani d . . G 1 . .
H H11 0.744412 0.724417 0.257082 0.052 Uiso calc U . R 1 . .
C C12 0.933(3) 0.616(2) 0.2356(5) 0.041(6) Uani d . . G 1 . .
H H12 0.929954 0.648446 0.204166 0.049 Uiso calc U . R 1 . .
C C13 1.047(2) 0.523(3) 0.2503(6) 0.048(7) Uani d . . G 1 . .
H H13 1.122777 0.491993 0.22878 0.057 Uiso calc U . R 1 . .
C C14 1.0518(19) 0.475(2) 0.2963(7) 0.046(7) Uani d . . G 1 . .
H H14 1.13006 0.411511 0.30631 0.055 Uiso calc U . R 1 . .
C C15 0.93474 0.45769 0.38132 0.05 Uani d . . D 1 . .
H H15 1.013618 0.380884 0.385498 0.06 Uiso calc U . R 1 . .
N N0B 0.983(3) 0.598(3) 0.4081(10) 0.035(5) Uani d . . . 1 . .
H H0BA 1.083554 0.615045 0.40341 0.053 Uiso calc U . R 1 . .
H H0BB 0.965624 0.586554 0.439236 0.053 Uiso calc U . R 1 . .
H H0BC 0.92899 0.675514 0.397395 0.053 Uiso calc U . R 1 . .
N N0A 0.978(3) 0.599(4) 0.5937(10) 0.048(7) Uani d . . . 1 . .
H H0AA 1.067534 0.560929 0.603517 0.071 Uiso calc U . R 1 . .
H H0AB 0.985073 0.698017 0.59321 0.071 Uiso calc U . R 1 . .
H H0AC 0.956947 0.566181 0.564469 0.071 Uiso calc U . R 1 . .
C C1 0.884(2) 0.576(3) 0.6772(5) 0.045(6) Uani d . . G 1 . .
C C2 1.005(2) 0.509(2) 0.6996(6) 0.047(6) Uani d . . G 1 . .
H H2 1.070726 0.44702 0.682382 0.056 Uiso calc U . R 1 . .
C C3 1.029(2) 0.531(3) 0.7470(6) 0.046(7) Uani d . . G 1 . .
H H3 1.111372 0.484921 0.762248 0.055 Uiso calc U . R 1 . .
C C4 0.933(2) 0.621(3) 0.7721(5) 0.043(7) Uani d . . G 1 . .
H H4 0.949131 0.636789 0.804546 0.052 Uiso calc U . R 1 . .
C C5 0.812(2) 0.689(2) 0.7498(6) 0.041(6) Uani d . . G 1 . .
H H5 0.746243 0.750759 0.766978 0.05 Uiso calc U . R 1 . .
C C6 0.7880(18) 0.667(3) 0.7024(6) 0.044(6) Uani d . . G 1 . .
H H6 0.705593 0.71286 0.687112 0.053 Uiso calc U . R 1 . .
C C7 0.8524 0.5536 0.6271 0.05 Uani d . . . 1 . .
H H7 0.757151 0.605839 0.618591 0.06 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb01 I005 . 3.181(3) ?
Pb01 I002 . 3.189(2) ?
Pb01 I004 4_456 3.1901(17) ?
Pb01 I003 4_466 3.2745(17) ?
Pb01 I003 . 3.3262(17) ?
Pb01 I004 . 3.3263(17) ?
C8 C7 . 1.66(4) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C16 C15 . 1.44(2) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C9 C10 . 1.39 ?
C9 C14 . 1.39 ?
C9 C15 . 1.638(14) ?
C10 C11 . 1.39 ?
C10 H10 . 0.95 ?
C11 C12 . 1.39 ?
C11 H11 . 0.95 ?
C12 C13 . 1.39 ?
C12 H12 . 0.95 ?
C13 C14 . 1.39 ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 N0B . 1.56(3) ?
C15 H15 . 1.0 ?
N0B H0BA . 0.91 ?
N0B H0BB . 0.91 ?
N0B H0BC . 0.91 ?
N0A C7 . 1.53(3) ?
N0A H0AA . 0.91 ?
N0A H0AB . 0.91 ?
N0A H0AC . 0.91 ?
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C1 C7 . 1.477(13) ?
C2 C3 . 1.39 ?
C2 H2 . 0.95 ?
C3 C4 . 1.39 ?
C3 H3 . 0.95 ?
C4 C5 . 1.39 ?
C4 H4 . 0.95 ?
C5 C6 . 1.39 ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 H7 . 1.0 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I005 Pb01 I002 . . 168.24(5) ?
I005 Pb01 I004 . 4_456 90.86(6) ?
I002 Pb01 I004 . 4_456 90.74(5) ?
I005 Pb01 I003 . 4_466 82.12(5) ?
I002 Pb01 I003 . 4_466 86.25(5) ?
I004 Pb01 I003 4_456 4_466 89.50(4) ?
I005 Pb01 I003 . . 88.05(6) ?
I002 Pb01 I003 . . 89.51(5) ?
I004 Pb01 I003 4_456 . 175.79(4) ?
I003 Pb01 I003 4_466 . 86.32(3) ?
I005 Pb01 I004 . . 96.80(6) ?
I002 Pb01 I004 . . 94.86(6) ?
I004 Pb01 I004 4_456 . 89.69(3) ?
I003 Pb01 I004 4_466 . 178.64(6) ?
I003 Pb01 I004 . . 94.47(4) ?
Pb01 I003 Pb01 4_566 . 155.82(5) ?
Pb01 I004 Pb01 4_556 . 150.84(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C10 C9 C14 . . 120.0 ?
C10 C9 C15 . . 118.1(12) ?
C14 C9 C15 . . 121.8(12) ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C9 C14 H14 . . 120.0 ?
C16 C15 N0B . . 112.6(15) ?
C16 C15 C9 . . 116.1(14) ?
N0B C15 C9 . . 99.2(13) ?
C16 C15 H15 . . 109.5 ?
N0B C15 H15 . . 109.5 ?
C9 C15 H15 . . 109.5 ?
C15 N0B H0BA . . 109.5 ?
C15 N0B H0BB . . 109.5 ?
H0BA N0B H0BB . . 109.5 ?
C15 N0B H0BC . . 109.5 ?
H0BA N0B H0BC . . 109.5 ?
H0BB N0B H0BC . . 109.5 ?
C7 N0A H0AA . . 109.5 ?
C7 N0A H0AB . . 109.5 ?
H0AA N0A H0AB . . 109.5 ?
C7 N0A H0AC . . 109.5 ?
H0AA N0A H0AC . . 109.5 ?
H0AB N0A H0AC . . 109.5 ?
C2 C1 C6 . . 120.0 ?
C2 C1 C7 . . 122.0(13) ?
C6 C1 C7 . . 118.0(13) ?
C1 C2 C3 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C1 C7 N0A . . 115.5(14) ?
C1 C7 C8 . . 107.9(16) ?
N0A C7 C8 . . 105.6(19) ?
C1 C7 H7 . . 109.2 ?
N0A C7 H7 . . 109.2 ?
C8 C7 H7 . . 109.2 ?



####################################################################### 
# 
# 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_(R_MBA)2PbI4_100K
_database_code_depnum_ccdc_archive 'CCDC 2175511'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-05-28 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_R_MBA2PbI4_100K     
;
PROBLEM: Check Calcd Resid. Dens.  2.17Ang From I002            5.57 eA-3  
RESPONSE: These alerts arise due to the poor absorption correction
;
# end Validation Reply Form

_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 H24 I4 N2 Pb'
_chemical_formula_weight         959.16

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

_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'

_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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.853(2)
_cell_length_b                   9.220(2)
_cell_length_c                   28.642(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2337.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4176
_cell_measurement_theta_min      5.11
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.500
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46054
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         5.109
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4176
_reflns_number_gt                3765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4176
_refine_ls_number_parameters     173
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   0.603
_refine_ls_restrained_S_all      0.597
_refine_ls_shift/su_max          0.005
_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
Pb01 Pb 0.39377(10) 0.50554(10) 0.50060(5) 0.0329(14) Uani 1 1 d . . . . .
I002 I 0.70192(18) 0.29918(17) 0.50003(9) 0.0353(14) Uani 1 1 d . . . . .
I003 I 0.3758(3) 0.4625(2) 0.39092(9) 0.0426(15) Uani 1 1 d . . . . .
I004 I 0.58384(18) 0.81721(18) 0.49954(9) 0.0376(14) Uani 1 1 d . . . . .
I005 I 0.3834(2) 0.4828(2) 0.61173(7) 0.0353(14) Uani 1 1 d . . . . .
C1 C -0.058(3) 0.482(3) 0.3287(6) 0.060(8) Uani 1 1 d DG . . . .
C2 C 0.048(2) 0.528(3) 0.2961(8) 0.053(8) Uani 1 1 d G . . . .
H2 H 0.126679 0.592344 0.305188 0.064 Uiso 1 1 calc R U . . .
C3 C 0.040(3) 0.479(4) 0.2503(7) 0.069(12) Uani 1 1 d G . . . .
H3 H 0.112927 0.509568 0.228075 0.082 Uiso 1 1 calc R U . . .
C4 C -0.074(3) 0.384(4) 0.2371(6) 0.069(11) Uani 1 1 d G . . . .
H4 H -0.080026 0.350544 0.205773 0.083 Uiso 1 1 calc R U . . .
C5 C -0.181(3) 0.339(3) 0.2696(9) 0.059(8) Uani 1 1 d G . . . .
H5 H -0.259230 0.274294 0.260583 0.071 Uiso 1 1 calc R U . . .
C6 C -0.173(2) 0.388(3) 0.3154(7) 0.058(8) Uani 1 1 d G . . . .
H6 H -0.245480 0.357069 0.337697 0.070 Uiso 1 1 calc R U . . .
C7 C -0.060400 0.546390 0.378810 0.050 Uani 1 1 d D . . . .
H7 H 0.022257 0.619571 0.382179 0.060 Uiso 1 1 calc R U . . .
C8 C -0.200(4) 0.603(5) 0.3997(16) 0.064(10) Uani 1 1 d D . . . .
H8A H -0.184252 0.704121 0.409013 0.095 Uiso 1 1 calc R U . . .
H8B H -0.225661 0.544942 0.427248 0.095 Uiso 1 1 calc R U . . .
H8C H -0.281797 0.597365 0.376889 0.095 Uiso 1 1 calc R U . . .
N0A N -0.017(4) 0.410(2) 0.4035(11) 0.048(7) Uani 1 1 d D . . . .
H0AA H 0.084637 0.399223 0.402421 0.071 Uiso 1 1 calc R U . . .
H0AB H -0.062550 0.333383 0.389266 0.071 Uiso 1 1 calc R U . . .
H0AC H -0.048170 0.415290 0.433728 0.071 Uiso 1 1 calc R U . . .
C9 C -0.387(3) 0.574(3) 0.1762(6) 0.050(7) Uani 1 1 d G . . . .
C10 C -0.508(3) 0.509(3) 0.1986(8) 0.062(9) Uani 1 1 d G . . . .
H10 H -0.575290 0.447816 0.181498 0.075 Uiso 1 1 calc R U . . .
C11 C -0.533(3) 0.532(3) 0.2459(8) 0.048(8) Uani 1 1 d G . . . .
H11 H -0.615794 0.487944 0.261190 0.057 Uiso 1 1 calc R U . . .
C12 C -0.435(3) 0.621(3) 0.2709(6) 0.047(7) Uani 1 1 d G . . . .
H12 H -0.451195 0.637466 0.303258 0.056 Uiso 1 1 calc R U . . .
C13 C -0.313(3) 0.686(3) 0.2486(7) 0.053(8) Uani 1 1 d G . . . .
H13 H -0.246089 0.746861 0.265633 0.064 Uiso 1 1 calc R U . . .
C14 C -0.289(2) 0.662(3) 0.2012(7) 0.053(8) Uani 1 1 d G . . . .
H14 H -0.205581 0.706735 0.185940 0.064 Uiso 1 1 calc R U . . .
C16 C -0.302200 0.392100 0.109400 0.050 Uani 1 1 d D . . . .
H16A H -0.278317 0.391872 0.075991 0.075 Uiso 1 1 calc R U . . .
H16B H -0.385182 0.324314 0.115461 0.075 Uiso 1 1 calc R U . . .
H16C H -0.212915 0.362248 0.127199 0.075 Uiso 1 1 calc R U . . .
C15 C -0.347(3) 0.538(2) 0.1236(10) 0.039(5) Uani 1 1 d D . . . .
H15 H -0.257228 0.599611 0.116505 0.047 Uiso 1 1 calc R U . . .
N0B N -0.482(3) 0.605(4) 0.0916(12) 0.054(10) Uani 1 1 d . . . . .
H0BA H -0.464219 0.582838 0.061141 0.081 Uiso 1 1 calc R U . . .
H0BB H -0.484060 0.702887 0.095213 0.081 Uiso 1 1 calc R U . . .
H0BC H -0.571564 0.566394 0.100676 0.081 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 3.171(3) . ?
Pb01 I005 3.191(3) . ?
Pb01 I004 3.1934(19) 4_466 ?
Pb01 I002 3.2830(19) 4_456 ?
Pb01 I002 3.3260(19) . ?
Pb01 I004 3.3301(19) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.552(15) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.47(2) . ?
C7 N0A 1.489(17) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N0A H0AA 0.9100 . ?
N0A H0AB 0.9100 . ?
N0A H0AC 0.9100 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C15 1.58(3) . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C15 1.46(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 N0B 1.62(3) . ?
C15 H15 1.0000 . ?
N0B H0BA 0.9100 . ?
N0B H0BB 0.9100 . ?
N0B H0BC 0.9100 . ?

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 I005 168.15(6) . . ?
I003 Pb01 I004 91.13(7) . 4_466 ?
I005 Pb01 I004 90.59(7) . 4_466 ?
I003 Pb01 I002 82.05(7) . 4_456 ?
I005 Pb01 I002 86.24(7) . 4_456 ?
I004 Pb01 I002 89.63(5) 4_466 4_456 ?
I003 Pb01 I002 87.98(7) . . ?
I005 Pb01 I002 89.48(7) . . ?
I004 Pb01 I002 175.87(5) 4_466 . ?
I002 Pb01 I002 86.26(3) 4_456 . ?
I003 Pb01 I004 97.13(7) . . ?
I005 Pb01 I004 94.61(7) . . ?
I004 Pb01 I004 89.57(3) 4_466 . ?
I002 Pb01 I004 178.84(7) 4_456 . ?
I002 Pb01 I004 94.54(5) . . ?
Pb01 I002 Pb01 156.05(6) 4_556 . ?
Pb01 I004 Pb01 151.13(6) 4_566 . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 121.0(16) . . ?
C6 C1 C7 118.7(16) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 N0A 109(2) . . ?
C8 C7 C1 122(2) . . ?
N0A C7 C1 96.6(18) . . ?
C8 C7 H7 109.6 . . ?
N0A C7 H7 109.6 . . ?
C1 C7 H7 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N0A H0AA 109.5 . . ?
C7 N0A H0AB 109.5 . . ?
H0AA N0A H0AB 109.5 . . ?
C7 N0A H0AC 109.5 . . ?
H0AA N0A H0AC 109.5 . . ?
H0AB N0A H0AC 109.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C15 121.4(19) . . ?
C14 C9 C15 118.4(18) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C15 C9 121(2) . . ?
C16 C15 N0B 113(2) . . ?
C9 C15 N0B 107(2) . . ?
C16 C15 H15 104.5 . . ?
C9 C15 H15 104.5 . . ?
N0B C15 H15 104.5 . . ?
C15 N0B H0BA 109.5 . . ?
C15 N0B H0BB 109.5 . . ?
H0BA N0B H0BB 109.5 . . ?
C15 N0B H0BC 109.5 . . ?
H0BA N0B H0BC 109.5 . . ?
H0BB N0B H0BC 109.5 . . ?

_refine_diff_density_max         0.053
_refine_diff_density_min         -0.024
_refine_diff_density_rms         0.003



####################################################################### 
# 
# 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_(R_MBA)2PbI4
_database_code_depnum_ccdc_archive 'CCDC 2162948'
loop_
_audit_author_name
_audit_author_address
'Tariq Sheikh'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 I4 N2 Pb'
_chemical_formula_iupac          ?
_chemical_formula_weight         959.16
_chemical_absolute_configuration rm

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_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                   8.8203(10)
_cell_length_b                   9.1821(10)
_cell_length_c                   28.579(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2314.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5682
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.29
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_meas      Nill
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

_exptl_absorpt_coefficient_mu    12.626
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.2579
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            41748
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             5682
_reflns_number_gt                5299
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1833
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.985
_refine_ls_number_reflns         5682
_refine_ls_number_parameters     173
_refine_ls_number_restraints     159
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+8.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.005
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(4)

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

_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    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb01 0.60732(9) 0.50550(9) 0.49931(5) 0.0258(8) Uani d . . . 1 . .
I I002 0.29830(17) 0.29961(16) 0.50000(9) 0.0277(8) Uani d . . . 1 . .
I I003 0.41784(17) 0.81772(17) 0.50048(9) 0.0288(8) Uani d . . . 1 . .
I I004 0.6175(2) 0.4827(2) 0.38812(7) 0.0279(9) Uani d . . . 1 . .
I I005 0.6252(3) 0.4635(2) 0.60944(8) 0.0336(9) Uani d . . . 1 . .
C C1 0.057(3) 0.480(3) 0.6726(6) 0.043(6) Uani d . . G 1 . .
C C2 0.172(2) 0.386(3) 0.6867(7) 0.037(6) Uani d . . G 1 . .
H H2 0.245652 0.356415 0.665356 0.044 Uiso calc U . R 1 . .
C C3 0.178(3) 0.337(3) 0.7327(8) 0.052(9) Uani d . . G 1 . .
H H3 0.254783 0.274315 0.742078 0.062 Uiso calc U . R 1 . .
C C4 0.068(3) 0.382(4) 0.7646(6) 0.047(9) Uani d . . G 1 . .
H H4 0.071932 0.348695 0.795315 0.057 Uiso calc U . R 1 . .
C C5 -0.047(3) 0.475(4) 0.7505(8) 0.048(9) Uani d . . G 1 . .
H H5 -0.120051 0.505176 0.77183 0.058 Uiso calc U . R 1 . .
C C6 -0.052(2) 0.525(3) 0.7045(9) 0.052(9) Uani d . . G 1 . .
H H6 -0.129184 0.587278 0.695108 0.062 Uiso calc U . R 1 . .
N N0A 0.013226 0.402452 0.591412 0.03 Uani d . . D 1 . .
H H0AA 0.031732 0.421996 0.561449 0.045 Uiso calc U . R 1 . .
H H0AB -0.085778 0.388553 0.595441 0.045 Uiso calc U . R 1 . .
H H0AC 0.063252 0.322378 0.599753 0.045 Uiso calc U . R 1 . .
C C9 0.113(2) 0.425(3) 0.3244(5) 0.047(7) Uani d . . DG 1 . .
C C10 0.211(2) 0.335(3) 0.2996(6) 0.047(7) Uani d . . G 1 . .
H H10 0.291048 0.289239 0.314977 0.057 Uiso calc U . R 1 . .
C C11 0.190(2) 0.313(3) 0.2520(6) 0.040(6) Uani d . . G 1 . .
H H11 0.255049 0.252448 0.235436 0.047 Uiso calc U . R 1 . .
C C12 0.070(2) 0.381(3) 0.2290(5) 0.042(8) Uani d . . G 1 . .
H H12 0.055764 0.366462 0.197158 0.051 Uiso calc U . R 1 . .
C C13 -0.028(2) 0.472(3) 0.2538(6) 0.045(9) Uani d . . G 1 . .
H H13 -0.107524 0.517266 0.238421 0.054 Uiso calc U . R 1 . .
C C14 -0.006(2) 0.494(3) 0.3014(6) 0.045(7) Uani d . . G 1 . .
H H14 -0.071527 0.554058 0.317963 0.054 Uiso calc U . R 1 . .
C C7 0.0643 0.5272 0.6209 0.05 Uani d . . D 1 . .
H H7 -0.01355 0.602522 0.617304 0.06 Uiso calc U . R 1 . .
C C15 0.149(3) 0.471(3) 0.3757(7) 0.036(5) Uani d U . D 1 . .
H H15 0.244326 0.423249 0.38399 0.044 Uiso calc U . R 1 . .
N N0B 0.028(3) 0.402(4) 0.4059(10) 0.045(7) Uani d . . D 1 . .
H H0BA 0.044704 0.425252 0.435719 0.068 Uiso calc U . R 1 . .
H H0BB 0.031092 0.305845 0.402602 0.068 Uiso calc U . R 1 . .
H H0BC -0.062648 0.434953 0.397265 0.068 Uiso calc U . R 1 . .
C C8 0.206(3) 0.592(3) 0.6029(11) 0.035(5) Uani d . . D 1 . .
H H8A 0.214653 0.572216 0.570043 0.053 Uiso calc U . R 1 . .
H H8B 0.290838 0.550782 0.619122 0.053 Uiso calc U . R 1 . .
H H8C 0.203863 0.695482 0.607851 0.053 Uiso calc U . R 1 . .
C C16 0.174(5) 0.632(3) 0.3819(18) 0.052(9) Uani d . . D 1 . .
H H16A 0.220273 0.649677 0.41179 0.078 Uiso calc U . R 1 . .
H H16B 0.078173 0.681949 0.380516 0.078 Uiso calc U . R 1 . .
H H16C 0.238861 0.667502 0.357538 0.078 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb01 I005 . 3.175(3) ?
Pb01 I003 4_566 3.1838(17) ?
Pb01 I004 . 3.186(2) ?
Pb01 I002 4_556 3.2690(17) ?
Pb01 I002 . 3.3172(17) ?
Pb01 I003 . 3.3186(18) ?
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C1 C7 . 1.542(17) ?
C2 C3 . 1.39 ?
C2 H2 . 0.93 ?
C3 C4 . 1.39 ?
C3 H3 . 0.93 ?
C4 C5 . 1.39 ?
C4 H4 . 0.93 ?
C5 C6 . 1.39 ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
N0A C7 . 1.4917 ?
N0A H0AA . 0.89 ?
N0A H0AB . 0.89 ?
N0A H0AC . 0.89 ?
C9 C10 . 1.39 ?
C9 C14 . 1.39 ?
C9 C15 . 1.556(14) ?
C10 C11 . 1.39 ?
C10 H10 . 0.93 ?
C11 C12 . 1.39 ?
C11 H11 . 0.93 ?
C12 C13 . 1.39 ?
C12 H12 . 0.93 ?
C13 C14 . 1.39 ?
C13 H13 . 0.93 ?
C14 H14 . 0.93 ?
C7 C8 . 1.48(2) ?
C7 H7 . 0.98 ?
C15 N0B . 1.51(2) ?
C15 C16 . 1.51(2) ?
C15 H15 . 0.98 ?
N0B H0BA . 0.89 ?
N0B H0BB . 0.89 ?
N0B H0BC . 0.89 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I005 Pb01 I003 . 4_566 90.99(7) ?
I005 Pb01 I004 . . 168.35(6) ?
I003 Pb01 I004 4_566 . 90.64(6) ?
I005 Pb01 I002 . 4_556 82.19(6) ?
I003 Pb01 I002 4_566 4_556 89.64(4) ?
I004 Pb01 I002 . 4_556 86.28(6) ?
I005 Pb01 I002 . . 88.04(7) ?
I003 Pb01 I002 4_566 . 175.88(5) ?
I004 Pb01 I002 . . 89.52(6) ?
I002 Pb01 I002 4_556 . 86.27(2) ?
I005 Pb01 I003 . . 96.90(7) ?
I003 Pb01 I003 4_566 . 89.59(3) ?
I004 Pb01 I003 . . 94.65(7) ?
I002 Pb01 I003 4_556 . 178.79(7) ?
I002 Pb01 I003 . . 94.50(4) ?
Pb01 I002 Pb01 4_456 . 155.76(6) ?
Pb01 I003 Pb01 4_466 . 150.89(6) ?
C2 C1 C6 . . 120.0 ?
C2 C1 C7 . . 115.0(16) ?
C6 C1 C7 . . 125.0(16) ?
C1 C2 C3 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
C7 N0A H0AA . . 109.5 ?
C7 N0A H0AB . . 109.5 ?
H0AA N0A H0AB . . 109.5 ?
C7 N0A H0AC . . 109.5 ?
H0AA N0A H0AC . . 109.5 ?
H0AB N0A H0AC . . 109.5 ?
C10 C9 C14 . . 120.0 ?
C10 C9 C15 . . 121.0(17) ?
C14 C9 C15 . . 118.3(18) ?
C9 C10 C11 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C9 C14 H14 . . 120.0 ?
C8 C7 N0A . . 111.6(11) ?
C8 C7 C1 . . 118.8(15) ?
N0A C7 C1 . . 108.3(10) ?
C8 C7 H7 . . 105.7 ?
N0A C7 H7 . . 105.7 ?
C1 C7 H7 . . 105.7 ?
N0B C15 C16 . . 116.(3) ?
N0B C15 C9 . . 107.(2) ?
C16 C15 C9 . . 114.(3) ?
N0B C15 H15 . . 106.4 ?
C16 C15 H15 . . 106.4 ?
C9 C15 H15 . . 106.4 ?
C15 N0B H0BA . . 109.5 ?
C15 N0B H0BB . . 109.5 ?
H0BA N0B H0BB . . 109.5 ?
C15 N0B H0BC . . 109.5 ?
H0BA N0B H0BC . . 109.5 ?
H0BB N0B H0BC . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?



