# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2193317'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C11 H20 I2 N2 Pb, 2(C4 H8 O)'
_chemical_formula_sum            'C19 H36 I2 N2 O2 Pb'
_chemical_formula_weight         785.49

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   17.8013(2)
_cell_length_b                   15.2125(2)
_cell_length_c                   9.05780(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2452.87(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      3.8550
_cell_measurement_theta_max      75.8650

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    33.248
_shelx_estimated_absorpt_T_min   0.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14002
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.822
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.865
_reflns_number_total             4274
_reflns_number_gt                4099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_max     0.684
_reflns_Friedel_fraction_full    0.710

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0620P)²+1.0368P] 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   0.522(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4274
_refine_ls_number_parameters     225
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
O1_1 O 0.6688(5) 0.7449(5) 0.2736(11) 0.032(2) Uani 1 1 d . . . . .
C2_1 C 0.6678(8) 0.8746(8) 0.1240(15) 0.030(3) Uani 1 1 d . . . . .
H2A_1 H 0.687808 0.931726 0.158335 0.036 Uiso 1 1 calc R U . . .
H2AB_1 H 0.632917 0.884882 0.040544 0.036 Uiso 1 1 calc R U . . .
C3_1 C 0.7320(7) 0.8116(8) 0.0790(15) 0.026(2) Uani 1 1 d . . . . .
H3A_1 H 0.717085 0.773697 -0.004907 0.032 Uiso 1 1 calc R U . . .
H3AB_1 H 0.778104 0.844375 0.052483 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.7429(7) 0.7591(8) 0.2166(13) 0.025(3) Uani 1 1 d . . . . .
H4A_1 H 0.767763 0.702416 0.194235 0.030 Uiso 1 1 calc R U . . .
H4AB_1 H 0.774028 0.791826 0.288537 0.030 Uiso 1 1 calc R U . . .
C1_1 C 0.6288(8) 0.8253(9) 0.2494(18) 0.036(3) Uani 1 1 d . . . . .
H1A_1 H 0.629020 0.861438 0.340340 0.043 Uiso 1 1 calc R U . . .
H1AB_1 H 0.575933 0.812679 0.222595 0.043 Uiso 1 1 calc R U . . .
C1_2 C 0.6094(6) 0.4379(7) 0.7074(13) 0.025(3) Uani 1 1 d . . . . .
H1A_2 H 0.657852 0.421050 0.753127 0.030 Uiso 1 1 calc R U . . .
H1AB_2 H 0.619787 0.466084 0.610982 0.030 Uiso 1 1 calc R U . . .
O1_2 O 0.5695(5) 0.4963(6) 0.8009(14) 0.035(3) Uani 1 1 d . . . . .
C2_2 C 0.5605(6) 0.3587(7) 0.687(2) 0.026(2) Uani 1 1 d . . . . .
H2A_2 H 0.563498 0.318715 0.773269 0.031 Uiso 1 1 calc R U . . .
H2AB_2 H 0.573732 0.325978 0.596483 0.031 Uiso 1 1 calc R U . . .
C3_2 C 0.4831(6) 0.4011(6) 0.675(2) 0.021(2) Uani 1 1 d . . . . .
H3A_2 H 0.442938 0.360067 0.706109 0.025 Uiso 1 1 calc R U . . .
H3AB_2 H 0.472901 0.421175 0.572840 0.025 Uiso 1 1 calc R U . . .
C4_2 C 0.4899(7) 0.4791(8) 0.7817(15) 0.021(2) Uani 1 1 d . . . . .
H4A_2 H 0.464405 0.531503 0.740386 0.026 Uiso 1 1 calc R U . . .
H4AB_2 H 0.466385 0.464605 0.877727 0.026 Uiso 1 1 calc R U . . .
Pb1_3 Pb 0.52570(2) 0.99324(2) 0.67392(14) 0.01212(13) Uani 1 1 d . . . . .
I2_3 I 0.59318(3) 1.10427(4) 0.42100(7) 0.01985(18) Uani 1 1 d . . . . .
I1_3 I 0.58502(3) 1.11294(4) 0.92319(6) 0.01562(17) Uani 1 1 d . . . . .
C1_4 C 0.6337(5) 0.8920(5) 0.6802(17) 0.0123(16) Uani 1 1 d . . . . .
N1_4 N 0.7081(4) 0.9080(4) 0.6729(13) 0.0120(13) Uani 1 1 d . . . . .
C2_4 C 0.7495(5) 0.8309(6) 0.6661(19) 0.0153(13) Uani 1 1 d . . . . .
N2_4 N 0.6278(4) 0.8029(4) 0.6787(15) 0.0119(14) Uani 1 1 d . . . . .
C3_4 C 0.6985(5) 0.7635(5) 0.6696(18) 0.0153(13) Uani 1 1 d . . . . .
C4_4 C 0.8328(6) 0.8227(7) 0.660(2) 0.032(3) Uani 1 1 d . . . . .
H4A_4 H 0.847227 0.761846 0.681461 0.047 Uiso 1 1 calc R U . . .
H4B_4 H 0.855391 0.861855 0.733866 0.047 Uiso 1 1 calc R U . . .
H4C_4 H 0.850621 0.839054 0.561641 0.047 Uiso 1 1 calc R U . . .
C5_4 C 0.7145(6) 0.6674(6) 0.664(2) 0.022(2) Uani 1 1 d . . . . .
H5A_4 H 0.703008 0.645144 0.564531 0.033 Uiso 1 1 calc R U . . .
H5B_4 H 0.683249 0.636768 0.736316 0.033 Uiso 1 1 calc R U . . .
H5C_4 H 0.767610 0.657132 0.685738 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.7398(5) 0.9990(5) 0.680(3) 0.015(2) Uani 1 1 d . . . . .
H6_5 H 0.696102 1.040381 0.680274 0.018 Uiso 1 1 calc R U . . .
C7_5 C 0.7864(7) 1.0198(8) 0.5401(17) 0.0199(12) Uani 1 1 d . . . . .
H7A_5 H 0.757062 1.004993 0.452012 0.030 Uiso 1 1 calc R U . . .
H7B_5 H 0.832792 0.985078 0.541156 0.030 Uiso 1 1 calc R U . . .
H7C_5 H 0.798974 1.082537 0.538445 0.030 Uiso 1 1 calc R U . . .
C8_6 C 0.7817(7) 1.0143(8) 0.8204(17) 0.0199(12) Uani 1 1 d . . . . .
H8A_6 H 0.820517 0.969073 0.831865 0.030 Uiso 1 1 calc R U . . .
H8B_6 H 0.746857 1.011425 0.903973 0.030 Uiso 1 1 calc R U . . .
H8C_6 H 0.805430 1.072430 0.817563 0.030 Uiso 1 1 calc R U . . .
C9_8 C 0.5547(5) 0.7566(6) 0.6930(13) 0.013(2) Uani 1 1 d . . . . .
H9_8 H 0.514566 0.802409 0.685320 0.015 Uiso 1 1 calc R U . . .
C10_8 C 0.5415(6) 0.6912(6) 0.5657(13) 0.014(2) Uani 1 1 d . . . . .
H10A_8 H 0.552523 0.719977 0.471323 0.021 Uiso 1 1 calc R U . . .
H10B_8 H 0.489063 0.671679 0.566618 0.021 Uiso 1 1 calc R U . . .
H10C_8 H 0.574658 0.640248 0.578061 0.021 Uiso 1 1 calc R U . . .
C11_8 C 0.5472(6) 0.7154(8) 0.8435(14) 0.0199(12) Uani 1 1 d . . . . .
H11A_8 H 0.496503 0.691083 0.854816 0.030 Uiso 1 1 calc R U . . .
H11B_8 H 0.555797 0.760122 0.919560 0.030 Uiso 1 1 calc R U . . .
H11C_8 H 0.584259 0.668253 0.854134 0.030 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
O1_1 C4_1 1.433(14) . ?
O1_1 C1_1 1.433(15) . ?
C2_1 C1_1 1.528(18) . ?
C2_1 C3_1 1.547(18) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.492(17) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C1_2 O1_2 1.418(14) . ?
C1_2 C2_2 1.498(14) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
O1_2 C4_2 1.452(16) . ?
C2_2 C3_2 1.525(14) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.536(17) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
Pb1_3 C1_4 2.464(8) . ?
Pb1_3 I1_3 3.0868(11) . ?
Pb1_3 I2_3 3.0893(12) . ?
Pb1_3 I1_3 3.4134(11) 2_674 ?
Pb1_3 I2_3 3.4187(11) 2_675 ?
C1_4 N1_4 1.350(11) . ?
C1_4 N2_4 1.360(10) . ?
N1_4 C2_4 1.386(10) . ?
N1_4 C6_5 1.495(10) . ?
C2_4 C3_4 1.371(12) . ?
C2_4 C4_4 1.489(12) . ?
N2_4 C3_4 1.396(10) . ?
N2_4 C9_8 1.485(11) . ?
C3_4 C5_4 1.490(11) . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_5 C8_6 1.49(3) . ?
C6_5 C7_5 1.55(2) . ?
C6_5 H6_5 1.0000 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_8 C11_8 1.506(17) . ?
C9_8 C10_8 1.542(15) . ?
C9_8 H9_8 1.0000 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?

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
C4_1 O1_1 C1_1 105.9(9) . . ?
C1_1 C2_1 C3_1 103.2(9) . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2AB_1 111.1 . . ?
C3_1 C2_1 H2AB_1 111.1 . . ?
H2A_1 C2_1 H2AB_1 109.1 . . ?
C4_1 C3_1 C2_1 102.0(10) . . ?
C4_1 C3_1 H3A_1 111.4 . . ?
C2_1 C3_1 H3A_1 111.4 . . ?
C4_1 C3_1 H3AB_1 111.4 . . ?
C2_1 C3_1 H3AB_1 111.4 . . ?
H3A_1 C3_1 H3AB_1 109.2 . . ?
O1_1 C4_1 C3_1 105.2(9) . . ?
O1_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
O1_1 C4_1 H4AB_1 110.7 . . ?
C3_1 C4_1 H4AB_1 110.7 . . ?
H4A_1 C4_1 H4AB_1 108.8 . . ?
O1_1 C1_1 C2_1 107.8(10) . . ?
O1_1 C1_1 H1A_1 110.1 . . ?
C2_1 C1_1 H1A_1 110.1 . . ?
O1_1 C1_1 H1AB_1 110.1 . . ?
C2_1 C1_1 H1AB_1 110.1 . . ?
H1A_1 C1_1 H1AB_1 108.5 . . ?
O1_2 C1_2 C2_2 106.5(10) . . ?
O1_2 C1_2 H1A_2 110.4 . . ?
C2_2 C1_2 H1A_2 110.4 . . ?
O1_2 C1_2 H1AB_2 110.4 . . ?
C2_2 C1_2 H1AB_2 110.4 . . ?
H1A_2 C1_2 H1AB_2 108.6 . . ?
C1_2 O1_2 C4_2 107.8(9) . . ?
C1_2 C2_2 C3_2 101.2(8) . . ?
C1_2 C2_2 H2A_2 111.5 . . ?
C3_2 C2_2 H2A_2 111.5 . . ?
C1_2 C2_2 H2AB_2 111.5 . . ?
C3_2 C2_2 H2AB_2 111.5 . . ?
H2A_2 C2_2 H2AB_2 109.3 . . ?
C2_2 C3_2 C4_2 102.1(11) . . ?
C2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
C2_2 C3_2 H3AB_2 111.4 . . ?
C4_2 C3_2 H3AB_2 111.4 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
O1_2 C4_2 C3_2 106.9(9) . . ?
O1_2 C4_2 H4A_2 110.3 . . ?
C3_2 C4_2 H4A_2 110.3 . . ?
O1_2 C4_2 H4AB_2 110.3 . . ?
C3_2 C4_2 H4AB_2 110.3 . . ?
H4A_2 C4_2 H4AB_2 108.6 . . ?
C1_4 Pb1_3 I1_3 94.9(3) . . ?
C1_4 Pb1_3 I2_3 93.2(3) . . ?
I1_3 Pb1_3 I2_3 94.985(17) . . ?
C1_4 Pb1_3 I1_3 99.8(3) . 2_674 ?
I1_3 Pb1_3 I1_3 164.432(16) . 2_674 ?
I2_3 Pb1_3 I1_3 89.42(4) . 2_674 ?
C1_4 Pb1_3 I2_3 101.3(3) . 2_675 ?
I1_3 Pb1_3 I2_3 89.36(4) . 2_675 ?
I2_3 Pb1_3 I2_3 164.44(2) . 2_675 ?
I1_3 Pb1_3 I2_3 82.692(15) 2_674 2_675 ?
Pb1_3 I2_3 Pb1_3 90.431(15) . 2_674 ?
Pb1_3 I1_3 Pb1_3 90.574(14) . 2_675 ?
N1_4 C1_4 N2_4 104.8(7) . . ?
N1_4 C1_4 Pb1_3 130.7(6) . . ?
N2_4 C1_4 Pb1_3 124.3(6) . . ?
C1_4 N1_4 C2_4 111.8(7) . . ?
C1_4 N1_4 C6_5 122.4(7) . . ?
C2_4 N1_4 C6_5 125.8(7) . . ?
C3_4 C2_4 N1_4 106.2(7) . . ?
C3_4 C2_4 C4_4 126.7(8) . . ?
N1_4 C2_4 C4_4 127.0(8) . . ?
C1_4 N2_4 C3_4 111.0(7) . . ?
C1_4 N2_4 C9_8 122.6(7) . . ?
C3_4 N2_4 C9_8 126.3(7) . . ?
C2_4 C3_4 N2_4 106.2(7) . . ?
C2_4 C3_4 C5_4 127.3(8) . . ?
N2_4 C3_4 C5_4 126.5(8) . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_4 C5_4 H5A_4 109.5 . . ?
C3_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C3_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C8_6 C6_5 N1_4 111.7(13) . . ?
C8_6 C6_5 C7_5 113.4(8) . . ?
N1_4 C6_5 C7_5 110.8(13) . . ?
C8_6 C6_5 H6_5 106.8 . . ?
N1_4 C6_5 H6_5 106.8 . . ?
C7_5 C6_5 H6_5 106.8 . . ?
C6_5 C7_5 H7A_5 109.5 . . ?
C6_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C6_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C6_5 C8_6 H8A_6 109.5 . . ?
C6_5 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C6_5 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
N2_4 C9_8 C11_8 110.7(9) . . ?
N2_4 C9_8 C10_8 111.9(9) . . ?
C11_8 C9_8 C10_8 113.3(9) . . ?
N2_4 C9_8 H9_8 106.8 . . ?
C11_8 C9_8 H9_8 106.8 . . ?
C10_8 C9_8 H9_8 106.8 . . ?
C9_8 C10_8 H10A_8 109.5 . . ?
C9_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C9_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C9_8 C11_8 H11A_8 109.5 . . ?
C9_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C9_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?

_refine_diff_density_max         1.641
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.251

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2193318'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C19 H22 Cl2 N2 Pb, C7 H8'
_chemical_formula_sum            'C26 H30 Cl2 N2 Pb'
_chemical_formula_weight         648.61

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'
N N 0.0311 0.0180 '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'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   16.71590(10)
_cell_length_b                   12.67820(10)
_cell_length_c                   26.0290(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.7300(10)
_cell_angle_gamma                90
_cell_volume                     5192.42(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38853
_cell_measurement_theta_min      3.6290
_cell_measurement_theta_max      77.5300

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    14.634
_shelx_estimated_absorpt_T_min   0.234
_shelx_estimated_absorpt_T_max   0.427
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52187
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.608
_diffrn_reflns_theta_max         77.621
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5500
_reflns_number_gt                5335
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0266P)²+9.1988P] 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         5500
_refine_ls_number_parameters     351
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_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 0.36964(2) 0.25493(2) 0.37164(2) 0.01601(4) Uani 1 1 d . . . . .
Cl02 Cl 0.42989(3) 0.27523(5) 0.48084(2) 0.02378(10) Uani 1 1 d . . . . .
Cl03 Cl 0.33384(4) 0.26110(4) 0.26425(2) 0.02610(12) Uani 1 1 d . . . . .
N004 N 0.55217(11) 0.31892(15) 0.36442(7) 0.0225(4) Uani 1 1 d . . . . .
N005 N 0.49858(13) 0.45334(15) 0.39127(8) 0.0288(4) Uani 1 1 d . . . . .
C006 C 0.38696(12) 0.08252(16) 0.37428(8) 0.0162(4) Uani 1 1 d . . . . .
C007 C 0.48332(14) 0.35235(16) 0.37532(9) 0.0208(4) Uani 1 1 d . . . . .
C008 C 0.43253(14) -0.07830(17) 0.42494(10) 0.0261(5) Uani 1 1 d . . . . .
H008 H 0.457684 -0.113584 0.458776 0.031 Uiso 1 1 calc R U . . .
C009 C 0.61214(16) 0.3992(2) 0.37420(10) 0.0326(6) Uani 1 1 d . . . . .
C00A C 0.25534(13) 0.34353(16) 0.36806(9) 0.0218(4) Uani 1 1 d . . . . .
C00B C 0.56394(14) 0.21475(18) 0.34430(10) 0.0253(4) Uani 1 1 d . . . . .
H00A H 0.582825 0.222311 0.312708 0.038 Uiso 1 1 calc R U . . .
H00B H 0.510021 0.176107 0.333486 0.038 Uiso 1 1 calc R U . . .
H00C H 0.606903 0.175815 0.373204 0.038 Uiso 1 1 calc R U . . .
C00C C 0.35957(14) 0.02519(17) 0.32604(9) 0.0243(4) Uani 1 1 d . . . . .
H00D H 0.334778 0.060252 0.292101 0.029 Uiso 1 1 calc R U . . .
C00D C 0.14186(15) 0.37263(18) 0.40365(11) 0.0293(5) Uani 1 1 d . . . . .
H00E H 0.115536 0.358257 0.430034 0.035 Uiso 1 1 calc R U . . .
C00E C 0.40582(15) -0.13503(18) 0.37701(10) 0.0290(5) Uani 1 1 d . . . . .
H00F H 0.412968 -0.209422 0.377848 0.035 Uiso 1 1 calc R U . . .
C00F C 0.57782(19) 0.4839(2) 0.39017(10) 0.0383(6) Uani 1 1 d . . . . .
C00G C 0.21844(14) 0.32402(16) 0.40764(10) 0.0238(4) Uani 1 1 d . . . . .
H00G H 0.245261 0.277868 0.437198 0.029 Uiso 1 1 calc R U . . .
C00H C 0.14236(17) 0.4637(2) 0.32289(12) 0.0388(6) Uani 1 1 d . . . . .
H00H H 0.117094 0.512979 0.294529 0.047 Uiso 1 1 calc R U . . .
C00I C 0.42258(14) 0.03140(17) 0.42375(9) 0.0239(4) Uani 1 1 d . . . . .
H00I H 0.440213 0.070617 0.456794 0.029 Uiso 1 1 calc R U . . .
C00J C 0.36868(18) -0.08418(18) 0.32771(10) 0.0334(5) Uani 1 1 d . . . . .
H00J H 0.349290 -0.123888 0.294860 0.040 Uiso 1 1 calc R U . . .
C00K C 0.10402(16) 0.4420(2) 0.36119(12) 0.0354(6) Uani 1 1 d . . . . .
H00K H 0.051579 0.474667 0.358410 0.042 Uiso 1 1 calc R U . . .
C00M C 0.21823(15) 0.41346(19) 0.32580(10) 0.0312(5) Uani 1 1 d . . . . .
H00M H 0.244053 0.427091 0.299081 0.037 Uiso 1 1 calc R U . . .
C00O C 0.44049(19) 0.52220(19) 0.40684(12) 0.0392(6) Uani 1 1 d . . . . .
H00L H 0.473010 0.566933 0.437478 0.059 Uiso 1 1 calc R U . . .
H00N H 0.400216 0.479152 0.417741 0.059 Uiso 1 1 calc R U . . .
H00O H 0.409267 0.566695 0.375749 0.059 Uiso 1 1 calc R U . . .
C00P C 0.6107(3) 0.5937(3) 0.40274(14) 0.0636(11) Uani 1 1 d . . . . .
H00P H 0.669456 0.596828 0.402993 0.095 Uiso 1 1 calc R U . . .
H00Q H 0.609092 0.614540 0.438631 0.095 Uiso 1 1 calc R U . . .
H00R H 0.575319 0.641916 0.374869 0.095 Uiso 1 1 calc R U . . .
C00Q C 0.69689(18) 0.3827(3) 0.36869(11) 0.0468(8) Uani 1 1 d . . . . .
H00S H 0.729472 0.448522 0.377268 0.070 Uiso 1 1 calc R U . . .
H00T H 0.689639 0.361454 0.331191 0.070 Uiso 1 1 calc R U . . .
H00U H 0.727441 0.327340 0.393993 0.070 Uiso 1 1 calc R U . . .
C1_1 C 0.7673(3) 0.1966(4) 0.4898(2) 0.0400(11) Uani 0.5 1 d D U P A -1
C2_1 C 0.6843(5) 0.2194(8) 0.4893(7) 0.0428(19) Uani 0.5 1 d D U P A -1
H2_1 H 0.641604 0.166579 0.478417 0.051 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.6648(3) 0.3170(5) 0.5044(2) 0.0441(12) Uani 0.5 1 d D U P A -1
H3_1 H 0.609137 0.331021 0.504811 0.053 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.7268(5) 0.3960(7) 0.5192(6) 0.0483(17) Uani 0.5 1 d D U P A -1
H4_1 H 0.713282 0.464302 0.528873 0.058 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.8071(3) 0.3740(5) 0.5196(2) 0.0460(12) Uani 0.5 1 d D U P A -1
H5_1 H 0.849881 0.426800 0.529940 0.055 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.8255(6) 0.2758(8) 0.5051(7) 0.0408(16) Uani 0.5 1 d D U P A -1
H6_1 H 0.881679 0.262168 0.505726 0.049 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.7889(6) 0.0902(7) 0.4739(6) 0.061(3) Uani 0.5 1 d D U P A -1
H7A_1 H 0.850698 0.080611 0.487894 0.091 Uiso 0.5 1 calc R U P A -1
H7B_1 H 0.768342 0.084303 0.434006 0.091 Uiso 0.5 1 calc R U P A -1
H7C_1 H 0.761904 0.035924 0.489264 0.091 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.5521(3) 0.5916(4) 0.2550(2) 0.0339(10) Uani 0.5 1 d D U P B -2
C2_2 C 0.4898(5) 0.5164(3) 0.2553(4) 0.0324(15) Uani 0.5 1 d D U P B -2
H2_2 H 0.502280 0.443357 0.255010 0.039 Uiso 0.5 1 calc R U P B -2
C3_2 C 0.4117(4) 0.5474(4) 0.2560(2) 0.0397(11) Uani 0.5 1 d D U P B -2
H3_2 H 0.371326 0.496056 0.257736 0.048 Uiso 0.5 1 calc R U P B -2
C4_2 C 0.3915(3) 0.6548(4) 0.2542(2) 0.0418(11) Uani 0.5 1 d D U P B -2
H4_2 H 0.336437 0.676951 0.252661 0.050 Uiso 0.5 1 calc R U P B -2
C5_2 C 0.4525(4) 0.7272(5) 0.2547(3) 0.0437(14) Uani 0.5 1 d D U P B -2
H5_2 H 0.440272 0.800420 0.254654 0.052 Uiso 0.5 1 calc R U P B -2
C6_2 C 0.5306(4) 0.6952(4) 0.2552(3) 0.0389(13) Uani 0.5 1 d D U P B -2
H6_2 H 0.571700 0.747241 0.255715 0.047 Uiso 0.5 1 calc R U P B -2
C7_2 C 0.6386(4) 0.5574(5) 0.2571(3) 0.0501(15) Uani 0.5 1 d D U P B -2
H7A_2 H 0.660059 0.606262 0.235582 0.075 Uiso 0.5 1 calc R U P B -2
H7B_2 H 0.635410 0.486167 0.241916 0.075 Uiso 0.5 1 calc R U P B -2
H7C_2 H 0.676968 0.557437 0.295016 0.075 Uiso 0.5 1 calc R U P B -2


_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 C00A 2.1911(19) . ?
Pb01 C006 2.203(2) . ?
Pb01 C007 2.241(2) . ?
Pb01 Cl03 2.6549(6) . ?
Pb01 Cl02 2.6881(5) . ?
N004 C007 1.344(3) . ?
N004 C009 1.390(3) . ?
N004 C00B 1.458(3) . ?
N005 C007 1.344(3) . ?
N005 C00F 1.390(3) . ?
N005 C00O 1.461(3) . ?
C006 C00I 1.384(3) . ?
C006 C00C 1.388(3) . ?
C008 C00E 1.377(3) . ?
C008 C00I 1.400(3) . ?
C008 H008 0.9500 . ?
C009 C00F 1.348(4) . ?
C009 C00Q 1.486(4) . ?
C00A C00M 1.386(3) . ?
C00A C00G 1.390(3) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00C C00J 1.394(3) . ?
C00C H00D 0.9500 . ?
C00D C00K 1.387(4) . ?
C00D C00G 1.393(3) . ?
C00D H00E 0.9500 . ?
C00E C00J 1.382(4) . ?
C00E H00F 0.9500 . ?
C00F C00P 1.492(3) . ?
C00G H00G 0.9500 . ?
C00H C00K 1.383(4) . ?
C00H C00M 1.398(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00M H00M 0.9500 . ?
C00O H00L 0.9800 . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C1_1 C6_1 1.361(8) . ?
C1_1 C2_1 1.412(7) . ?
C1_1 C7_1 1.491(7) . ?
C2_1 C3_1 1.370(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.399(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.367(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.365(8) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 C6_2 1.362(7) . ?
C1_2 C2_2 1.414(7) . ?
C1_2 C7_2 1.493(6) . ?
C2_2 C3_2 1.369(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.400(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.370(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.363(8) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?

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
C00A Pb01 C006 127.84(7) . . ?
C00A Pb01 C007 115.72(9) . . ?
C006 Pb01 C007 116.42(7) . . ?
C00A Pb01 Cl03 93.25(6) . . ?
C006 Pb01 Cl03 92.44(5) . . ?
C007 Pb01 Cl03 85.14(6) . . ?
C00A Pb01 Cl02 90.34(6) . . ?
C006 Pb01 Cl02 93.65(5) . . ?
C007 Pb01 Cl02 83.83(6) . . ?
Cl03 Pb01 Cl02 168.89(2) . . ?
C007 N004 C009 110.28(19) . . ?
C007 N004 C00B 126.20(17) . . ?
C009 N004 C00B 123.51(19) . . ?
C007 N005 C00F 110.0(2) . . ?
C007 N005 C00O 125.5(2) . . ?
C00F N005 C00O 124.5(2) . . ?
C00I C006 C00C 120.2(2) . . ?
C00I C006 Pb01 120.29(15) . . ?
C00C C006 Pb01 119.45(15) . . ?
N005 C007 N004 106.20(18) . . ?
N005 C007 Pb01 127.46(16) . . ?
N004 C007 Pb01 126.26(15) . . ?
C00E C008 C00I 119.9(2) . . ?
C00E C008 H008 120.0 . . ?
C00I C008 H008 120.0 . . ?
C00F C009 N004 106.5(2) . . ?
C00F C009 C00Q 131.3(2) . . ?
N004 C009 C00Q 122.1(2) . . ?
C00M C00A C00G 120.70(19) . . ?
C00M C00A Pb01 120.79(16) . . ?
C00G C00A Pb01 118.43(15) . . ?
N004 C00B H00A 109.5 . . ?
N004 C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
N004 C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C006 C00C C00J 119.6(2) . . ?
C006 C00C H00D 120.2 . . ?
C00J C00C H00D 120.2 . . ?
C00K C00D C00G 120.0(2) . . ?
C00K C00D H00E 120.0 . . ?
C00G C00D H00E 120.0 . . ?
C008 C00E C00J 120.3(2) . . ?
C008 C00E H00F 119.9 . . ?
C00J C00E H00F 119.9 . . ?
C009 C00F N005 107.0(2) . . ?
C009 C00F C00P 130.3(3) . . ?
N005 C00F C00P 122.6(3) . . ?
C00A C00G C00D 119.5(2) . . ?
C00A C00G H00G 120.2 . . ?
C00D C00G H00G 120.2 . . ?
C00K C00H C00M 120.2(2) . . ?
C00K C00H H00H 119.9 . . ?
C00M C00H H00H 119.9 . . ?
C006 C00I C008 119.8(2) . . ?
C006 C00I H00I 120.1 . . ?
C008 C00I H00I 120.1 . . ?
C00E C00J C00C 120.2(2) . . ?
C00E C00J H00J 119.9 . . ?
C00C C00J H00J 119.9 . . ?
C00H C00K C00D 120.2(2) . . ?
C00H C00K H00K 119.9 . . ?
C00D C00K H00K 119.9 . . ?
C00A C00M C00H 119.3(2) . . ?
C00A C00M H00M 120.4 . . ?
C00H C00M H00M 120.4 . . ?
N005 C00O H00L 109.5 . . ?
N005 C00O H00N 109.5 . . ?
H00L C00O H00N 109.5 . . ?
N005 C00O H00O 109.5 . . ?
H00L C00O H00O 109.5 . . ?
H00N C00O H00O 109.5 . . ?
C00F C00P H00P 109.5 . . ?
C00F C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00F C00P H00R 109.5 . . ?
H00P C00P H00R 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
C009 C00Q H00S 109.5 . . ?
C009 C00Q H00T 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
C009 C00Q H00U 109.5 . . ?
H00S C00Q H00U 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
C6_1 C1_1 C2_1 117.0(5) . . ?
C6_1 C1_1 C7_1 122.1(5) . . ?
C2_1 C1_1 C7_1 120.8(6) . . ?
C3_1 C2_1 C1_1 120.7(6) . . ?
C3_1 C2_1 H2_1 119.7 . . ?
C1_1 C2_1 H2_1 119.7 . . ?
C2_1 C3_1 C4_1 119.9(6) . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 119.4(6) . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 119.7(6) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C1_1 C6_1 C5_1 123.2(6) . . ?
C1_1 C6_1 H6_1 118.4 . . ?
C5_1 C6_1 H6_1 118.4 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_2 C1_2 C2_2 117.0(5) . . ?
C6_2 C1_2 C7_2 122.2(5) . . ?
C2_2 C1_2 C7_2 120.7(5) . . ?
C3_2 C2_2 C1_2 120.9(5) . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C2_2 C3_2 C4_2 120.0(5) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 118.8(5) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C6_2 C5_2 C4_2 120.5(5) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C1_2 C6_2 C5_2 122.7(5) . . ?
C1_2 C6_2 H6_2 118.6 . . ?
C5_2 C6_2 H6_2 118.6 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?

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
C00F N005 C007 N004 0.2(3) . . . . ?
C00O N005 C007 N004 179.4(2) . . . . ?
C00F N005 C007 Pb01 177.24(17) . . . . ?
C00O N005 C007 Pb01 -3.6(3) . . . . ?
C009 N004 C007 N005 0.7(3) . . . . ?
C00B N004 C007 N005 -178.3(2) . . . . ?
C009 N004 C007 Pb01 -176.31(16) . . . . ?
C00B N004 C007 Pb01 4.7(3) . . . . ?
C007 N004 C009 C00F -1.5(3) . . . . ?
C00B N004 C009 C00F 177.6(2) . . . . ?
C007 N004 C009 C00Q 176.4(2) . . . . ?
C00B N004 C009 C00Q -4.6(4) . . . . ?
C00I C006 C00C C00J -0.4(3) . . . . ?
Pb01 C006 C00C C00J -178.53(17) . . . . ?
C00I C008 C00E C00J -0.4(4) . . . . ?
N004 C009 C00F N005 1.5(3) . . . . ?
C00Q C009 C00F N005 -176.0(3) . . . . ?
N004 C009 C00F C00P -175.8(3) . . . . ?
C00Q C009 C00F C00P 6.6(5) . . . . ?
C007 N005 C00F C009 -1.1(3) . . . . ?
C00O N005 C00F C009 179.7(2) . . . . ?
C007 N005 C00F C00P 176.5(3) . . . . ?
C00O N005 C00F C00P -2.7(4) . . . . ?
C00M C00A C00G C00D 2.2(3) . . . . ?
Pb01 C00A C00G C00D -174.60(17) . . . . ?
C00K C00D C00G C00A -1.6(4) . . . . ?
C00C C006 C00I C008 1.3(3) . . . . ?
Pb01 C006 C00I C008 179.41(16) . . . . ?
C00E C008 C00I C006 -0.9(3) . . . . ?
C008 C00E C00J C00C 1.3(4) . . . . ?
C006 C00C C00J C00E -0.9(4) . . . . ?
C00M C00H C00K C00D 2.0(4) . . . . ?
C00G C00D C00K C00H -0.4(4) . . . . ?
C00G C00A C00M C00H -0.7(4) . . . . ?
Pb01 C00A C00M C00H 176.0(2) . . . . ?
C00K C00H C00M C00A -1.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1(3) . . . . ?
C7_1 C1_1 C2_1 C3_1 179.5(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.5(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.6(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 0(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 179.6(12) . . . . ?
C4_1 C5_1 C6_1 C1_1 0(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.3(11) . . . . ?
C7_2 C1_2 C2_2 C3_2 176.9(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.6(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 -3.5(10) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.0(10) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.2(10) . . . . ?
C7_2 C1_2 C6_2 C5_2 -178.3(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(11) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2193319'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C64 H82 Cl4 N2 Pb2'
_chemical_formula_sum            'C64 H82 Cl4 N2 Pb2'
_chemical_formula_weight         1435.49

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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7905(2)
_cell_length_b                   10.7707(2)
_cell_length_c                   14.4360(3)
_cell_angle_alpha                91.813(2)
_cell_angle_beta                 92.379(2)
_cell_angle_gamma                99.916(2)
_cell_volume                     1497.09(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23544
_cell_measurement_theta_min      2.1070
_cell_measurement_theta_max      31.2010

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    5.834
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6129
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6129
_reflns_number_gt                5709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component 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)+19.3596P] 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         6129
_refine_ls_number_parameters     644
_refine_ls_number_restraints     1710
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_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
Cl1_11 Cl 0.6205(4) 0.2545(4) 0.5638(3) 0.0223(9) Uani 0.492(3) 1 d . U P A 1
Cl2_11 Cl 0.6845(5) 0.3415(4) 0.9291(3) 0.0246(9) Uani 0.492(3) 1 d . U P A 1
Pb1_11 Pb 0.6629(18) 0.2989(16) 0.7516(12) 0.01610(10) Uani 0.492(3) 1 d . U P
A 1
C1_2 C 0.8108(17) 0.4762(16) 0.7272(10) 0.0274(16) Uani 0.492(3) 1 d D U P A 1
C2_2 C 0.8657(16) 0.4951(15) 0.6406(11) 0.0274(17) Uani 0.492(3) 1 d D U P A 1
H2_2 H 0.830922 0.439055 0.589588 0.033 Uiso 0.492(3) 1 calc R U P A 1
C3_2 C 0.9719(16) 0.5965(15) 0.6288(11) 0.0277(16) Uani 0.492(3) 1 d D U P A 1
H3_2 H 1.011032 0.608843 0.569979 0.033 Uiso 0.492(3) 1 calc R U P A 1
C4_2 C 1.0206(17) 0.6796(16) 0.7032(10) 0.0280(16) Uani 0.492(3) 1 d D U P A 1
H4_2 H 1.092345 0.749431 0.695201 0.034 Uiso 0.492(3) 1 calc R U P A 1
C5_2 C 0.9638(17) 0.6603(16) 0.7896(11) 0.0275(16) Uani 0.492(3) 1 d D U P A 1
H5_2 H 0.996618 0.717311 0.840447 0.033 Uiso 0.492(3) 1 calc R U P A 1
C6_2 C 0.8596(16) 0.5579(15) 0.8017(11) 0.0272(15) Uani 0.492(3) 1 d D U P A 1
H6_2 H 0.821920 0.544096 0.860876 0.033 Uiso 0.492(3) 1 calc R U P A 1
C1_3 C 0.7078(17) 0.1076(15) 0.7656(11) 0.0225(14) Uani 0.492(3) 1 d D U P A 1
C2_3 C 0.6544(17) 0.0380(13) 0.8380(11) 0.0232(15) Uani 0.492(3) 1 d D U P A 1
H2_3 H 0.595300 0.070908 0.879328 0.028 Uiso 0.492(3) 1 calc R U P A 1
C3_3 C 0.6875(17) -0.0807(14) 0.8503(11) 0.0247(15) Uani 0.492(3) 1 d D U P A 1
H3_3 H 0.644547 -0.132538 0.896646 0.030 Uiso 0.492(3) 1 calc R U P A 1
C4_3 C 0.7837(17) -0.1237(16) 0.7948(11) 0.0253(15) Uani 0.492(3) 1 d D U P A 1
H4_3 H 0.812922 -0.201637 0.806487 0.030 Uiso 0.492(3) 1 calc R U P A 1
C5_3 C 0.8372(17) -0.0509(14) 0.7215(11) 0.0244(15) Uani 0.492(3) 1 d D U P A 1
H5_3 H 0.896719 -0.083018 0.679985 0.029 Uiso 0.492(3) 1 calc R U P A 1
C6_3 C 0.8035(17) 0.0679(14) 0.7091(11) 0.0234(14) Uani 0.492(3) 1 d D U P A 1
H6_3 H 0.845491 0.120606 0.662883 0.028 Uiso 0.492(3) 1 calc R U P A 1
C1_6 C 0.4314(19) 0.3280(18) 0.7335(13) 0.0203(12) Uani 0.492(3) 1 d . U P A 1
C2_6 C 0.3985(18) 0.4539(17) 0.7108(12) 0.0212(10) Uani 0.492(3) 1 d . U P A 1
C3_6 C 0.2371(18) 0.4244(17) 0.6968(12) 0.0214(13) Uani 0.492(3) 1 d . U P A 1
H3A_6 H 0.193154 0.447773 0.753783 0.026 Uiso 0.492(3) 1 calc R U P A 1
H3AB_6 H 0.205860 0.472336 0.644938 0.026 Uiso 0.492(3) 1 calc R U P A 1
C4_6 C 0.1980(18) 0.2833(17) 0.6749(12) 0.0211(11) Uani 0.492(3) 1 d . U P A 1
C5_6 C 0.448(2) 0.5407(18) 0.7958(14) 0.0240(15) Uani 0.492(3) 1 d . U P A 1
H5A_6 H 0.429560 0.625703 0.784237 0.036 Uiso 0.492(3) 1 calc R U P A 1
H5B_6 H 0.547630 0.544105 0.807858 0.036 Uiso 0.492(3) 1 calc R U P A 1
H5C_6 H 0.397807 0.508107 0.849789 0.036 Uiso 0.492(3) 1 calc R U P A 1
C6_6 C 0.4683(19) 0.5142(18) 0.6243(12) 0.0240(15) Uani 0.492(3) 1 d . U P A 1
H6A_6 H 0.432865 0.591809 0.611130 0.036 Uiso 0.492(3) 1 calc R U P A 1
H6B_6 H 0.447002 0.454746 0.570742 0.036 Uiso 0.492(3) 1 calc R U P A 1
H6C_6 H 0.569049 0.533931 0.636545 0.036 Uiso 0.492(3) 1 calc R U P A 1
C7_6 C 0.0593(18) 0.2234(17) 0.7089(12) 0.0228(16) Uani 0.492(3) 1 d . U P A 1
H7A_6 H 0.072575 0.157884 0.752331 0.034 Uiso 0.492(3) 1 calc R U P A 1
H7B_6 H -0.001280 0.185489 0.656019 0.034 Uiso 0.492(3) 1 calc R U P A 1
H7C_6 H 0.016490 0.287802 0.740434 0.034 Uiso 0.492(3) 1 calc R U P A 1
C8_6 C 0.239(2) 0.289(2) 0.5714(15) 0.0228(16) Uani 0.492(3) 1 d . U P A 1
H8A_6 H 0.249953 0.204731 0.548731 0.034 Uiso 0.492(3) 1 calc R U P A 1
H8B_6 H 0.325945 0.347854 0.566746 0.034 Uiso 0.492(3) 1 calc R U P A 1
H8C_6 H 0.165176 0.317556 0.533822 0.034 Uiso 0.492(3) 1 calc R U P A 1
N1_6 N 0.3212(15) 0.2394(16) 0.7279(10) 0.0199(11) Uani 0.492(3) 1 d . U P A 1
C1_7 C 0.3122(18) 0.1170(15) 0.7688(9) 0.0205(11) Uani 0.492(3) 1 d D U P A 1
C2_7 C 0.2825(18) 0.1154(15) 0.8644(10) 0.0221(13) Uani 0.492(3) 1 d D U P A 1
C3_7 C 0.2823(18) 0.0007(14) 0.9088(11) 0.0231(15) Uani 0.492(3) 1 d D U P A 1
H3_7 H 0.266474 -0.002585 0.973214 0.028 Uiso 0.492(3) 1 calc R U P A 1
C4_7 C 0.3042(18) -0.1060(15) 0.8621(9) 0.0230(15) Uani 0.492(3) 1 d D U P A 1
H4_7 H 0.305134 -0.181406 0.894412 0.028 Uiso 0.492(3) 1 calc R U P A 1
C5_7 C 0.3248(18) -0.1045(14) 0.7690(10) 0.0216(13) Uani 0.492(3) 1 d D U P A 1
H5_7 H 0.335955 -0.180554 0.737440 0.026 Uiso 0.492(3) 1 calc R U P A 1
C6_7 C 0.3300(18) 0.0059(14) 0.7180(10) 0.0210(11) Uani 0.492(3) 1 d D U P A 1
C7_71 C 0.2404(18) 0.2242(18) 0.9205(12) 0.0235(18) Uani 0.492(3) 1 d . U P A 1
H7_71 H 0.237061 0.295753 0.878447 0.028 Uiso 0.492(3) 1 calc R U P A 1
C8_71 C 0.0966(19) 0.184(2) 0.9572(13) 0.028(3) Uani 0.492(3) 1 d . U P A 1
H8A_71 H 0.061809 0.259016 0.980103 0.042 Uiso 0.492(3) 1 calc R U P A 1
H8B_71 H 0.101907 0.126730 1.007904 0.042 Uiso 0.492(3) 1 calc R U P A 1
H8C_71 H 0.033539 0.141458 0.907102 0.042 Uiso 0.492(3) 1 calc R U P A 1
C9_71 C 0.3439(19) 0.2711(19) 1.0021(12) 0.027(3) Uani 0.492(3) 1 d . U P A 1
H9A_71 H 0.311875 0.339479 1.036752 0.041 Uiso 0.492(3) 1 calc R U P A 1
H9B_71 H 0.435347 0.302355 0.978378 0.041 Uiso 0.492(3) 1 calc R U P A 1
H9C_71 H 0.350613 0.201494 1.043154 0.041 Uiso 0.492(3) 1 calc R U P A 1
C10_72 C 0.3509(18) 0.0000(17) 0.6155(12) 0.0215(13) Uani 0.492(3) 1 d . U P A
1
H10_72 H 0.372229 0.088008 0.593568 0.026 Uiso 0.492(3) 1 calc R U P A 1
C11_72 C 0.2195(18) -0.0675(17) 0.5643(13) 0.022(2) Uani 0.492(3) 1 d . U P A 1
H11A_72 H 0.228366 -0.058276 0.497439 0.033 Uiso 0.492(3) 1 calc R U P A 1
H11B_72 H 0.140271 -0.030695 0.584358 0.033 Uiso 0.492(3) 1 calc R U P A 1
H11C_72 H 0.205008 -0.157210 0.578121 0.033 Uiso 0.492(3) 1 calc R U P A 1
C12_72 C 0.4732(18) -0.0677(17) 0.5941(12) 0.022(2) Uani 0.492(3) 1 d . U P A 1
H12A_72 H 0.495159 -0.057754 0.528863 0.034 Uiso 0.492(3) 1 calc R U P A 1
H12B_72 H 0.447667 -0.157625 0.606038 0.034 Uiso 0.492(3) 1 calc R U P A 1
H12C_72 H 0.554609 -0.030806 0.633856 0.034 Uiso 0.492(3) 1 calc R U P A 1
C1_4 C 0.8424(16) 0.4466(15) 0.7971(10) 0.0276(16) Uani 0.508(3) 1 d D U P A 2
C2_4 C 0.8939(16) 0.5361(15) 0.7363(11) 0.0276(14) Uani 0.508(3) 1 d D U P A 2
H2_4 H 0.852548 0.534752 0.675446 0.033 Uiso 0.508(3) 1 calc R U P A 2
C3_4 C 1.0072(16) 0.6293(15) 0.7637(11) 0.0278(15) Uani 0.508(3) 1 d D U P A 2
H3_4 H 1.040355 0.693280 0.722309 0.033 Uiso 0.508(3) 1 calc R U P A 2
C4_4 C 1.0720(16) 0.6289(15) 0.8515(10) 0.0286(17) Uani 0.508(3) 1 d D U P A 2
H4_4 H 1.150261 0.691242 0.869707 0.034 Uiso 0.508(3) 1 calc R U P A 2
C5_4 C 1.0207(16) 0.5360(15) 0.9120(11) 0.0287(19) Uani 0.508(3) 1 d D U P A 2
H5_4 H 1.064454 0.534297 0.971797 0.034 Uiso 0.508(3) 1 calc R U P A 2
C6_4 C 0.9051(15) 0.4456(15) 0.8849(11) 0.0279(17) Uani 0.508(3) 1 d D U P A 2
H6_4 H 0.869195 0.383088 0.926691 0.033 Uiso 0.508(3) 1 calc R U P A 2
C1_5 C 0.6701(17) 0.0937(14) 0.7340(11) 0.0220(14) Uani 0.508(3) 1 d D U P A 2
C2_5 C 0.7576(17) 0.0426(13) 0.7930(11) 0.0235(13) Uani 0.508(3) 1 d D U P A 2
H2_5 H 0.803665 0.090329 0.845212 0.028 Uiso 0.508(3) 1 calc R U P A 2
C3_5 C 0.7769(18) -0.0798(14) 0.7747(12) 0.0247(14) Uani 0.508(3) 1 d D U P A 2
H3_5 H 0.841984 -0.114690 0.811907 0.030 Uiso 0.508(3) 1 calc R U P A 2
C4_5 C 0.7009(16) -0.1526(14) 0.7016(10) 0.0248(15) Uani 0.508(3) 1 d D U P A 2
H4_5 H 0.710616 -0.238123 0.691201 0.030 Uiso 0.508(3) 1 calc R U P A 2
C5_5 C 0.6115(17) -0.0990(13) 0.6445(11) 0.0233(17) Uani 0.508(3) 1 d D U P A 2
H5_5 H 0.558427 -0.148382 0.595602 0.028 Uiso 0.508(3) 1 calc R U P A 2
C6_5 C 0.5991(17) 0.0267(13) 0.6587(11) 0.0226(16) Uani 0.508(3) 1 d D U P A 2
H6_5 H 0.542924 0.065704 0.617414 0.027 Uiso 0.508(3) 1 calc R U P A 2
Pb1_21 Pb 0.6626(17) 0.2989(15) 0.7516(11) 0.01610(10) Uani 0.508(3) 1 d . U P
A 2
Cl1_21 Cl 0.6136(5) 0.2613(4) 0.9358(3) 0.0221(9) Uani 0.508(3) 1 d . U P A 2
Cl2_21 Cl 0.7019(5) 0.3412(4) 0.5785(3) 0.0225(9) Uani 0.508(3) 1 d . U P A 2
C1_8 C 0.4529(18) 0.3619(18) 0.7633(12) 0.0200(12) Uani 0.508(3) 1 d . U P A 2
C2_8 C 0.446(2) 0.4975(18) 0.7885(14) 0.0212(10) Uani 0.508(3) 1 d . U P A 2
C3_8 C 0.2914(17) 0.4953(16) 0.7997(12) 0.0219(13) Uani 0.508(3) 1 d . U P A 2
H3A_8 H 0.247832 0.521804 0.742246 0.026 Uiso 0.508(3) 1 calc R U P A 2
H3AB_8 H 0.277078 0.553251 0.851637 0.026 Uiso 0.508(3) 1 calc R U P A 2
C4_8 C 0.2276(17) 0.3588(17) 0.8199(11) 0.0213(13) Uani 0.508(3) 1 d . U P A 2
C5_8 C 0.5378(18) 0.5550(17) 0.8733(11) 0.023(2) Uani 0.508(3) 1 d . U P A 2
H5A_8 H 0.517544 0.638909 0.889005 0.034 Uiso 0.508(3) 1 calc R U P A 2
H5B_8 H 0.635740 0.562122 0.858867 0.034 Uiso 0.508(3) 1 calc R U P A 2
H5C_8 H 0.518857 0.500630 0.926068 0.034 Uiso 0.508(3) 1 calc R U P A 2
C6_8 C 0.4963(18) 0.5727(17) 0.7028(11) 0.023(2) Uani 0.508(3) 1 d . U P A 2
H6A_8 H 0.470818 0.656675 0.707269 0.035 Uiso 0.508(3) 1 calc R U P A 2
H6B_8 H 0.452560 0.527794 0.646160 0.035 Uiso 0.508(3) 1 calc R U P A 2
H6C_8 H 0.597413 0.581038 0.700817 0.035 Uiso 0.508(3) 1 calc R U P A 2
C7_8 C 0.0787(17) 0.3165(18) 0.7832(12) 0.024(2) Uani 0.508(3) 1 d . U P A 2
H7A_8 H 0.056334 0.224150 0.781350 0.037 Uiso 0.508(3) 1 calc R U P A 2
H7B_8 H 0.067753 0.346812 0.720471 0.037 Uiso 0.508(3) 1 calc R U P A 2
H7C_8 H 0.015886 0.351160 0.824013 0.037 Uiso 0.508(3) 1 calc R U P A 2
C8_8 C 0.2398(18) 0.3327(18) 0.9231(11) 0.025(2) Uani 0.508(3) 1 d . U P A 2
H8A_8 H 0.194514 0.246101 0.933318 0.037 Uiso 0.508(3) 1 calc R U P A 2
H8B_8 H 0.194706 0.391845 0.958708 0.037 Uiso 0.508(3) 1 calc R U P A 2
H8C_8 H 0.338054 0.343433 0.943381 0.037 Uiso 0.508(3) 1 calc R U P A 2
N2_8 N 0.3326(14) 0.2926(14) 0.7659(10) 0.0199(11) Uani 0.508(3) 1 d . U P A 2
C1_9 C 0.2905(18) 0.1680(16) 0.7192(9) 0.0202(11) Uani 0.508(3) 1 d D U P A 2
C2_9 C 0.2850(18) 0.0521(14) 0.7653(10) 0.0211(11) Uani 0.508(3) 1 d D U P A 2
C3_9 C 0.2577(17) -0.0576(14) 0.7073(9) 0.0213(13) Uani 0.508(3) 1 d D U P A 2
H3_9 H 0.259341 -0.136618 0.734437 0.026 Uiso 0.508(3) 1 calc R U P A 2
C4_9 C 0.2288(18) -0.0563(15) 0.6132(10) 0.0223(14) Uani 0.508(3) 1 d D U P A 2
H4_9 H 0.212337 -0.132994 0.576937 0.027 Uiso 0.508(3) 1 calc R U P A 2
C5_9 C 0.2237(17) 0.0560(13) 0.5720(10) 0.0223(15) Uani 0.508(3) 1 d D U P A 2
H5_9 H 0.200254 0.055858 0.507447 0.027 Uiso 0.508(3) 1 calc R U P A 2
C6_9 C 0.2526(17) 0.1709(14) 0.6235(10) 0.0213(12) Uani 0.508(3) 1 d D U P A 2
C7_91 C 0.3059(18) 0.0429(18) 0.8681(12) 0.0222(13) Uani 0.508(3) 1 d . U P A 2
H7_91 H 0.343738 0.128654 0.896047 0.027 Uiso 0.508(3) 1 calc R U P A 2
C8_91 C 0.4078(18) -0.0480(17) 0.8928(12) 0.023(2) Uani 0.508(3) 1 d . U P A 2
H8A_91 H 0.419474 -0.051008 0.960405 0.035 Uiso 0.508(3) 1 calc R U P A 2
H8B_91 H 0.497944 -0.017679 0.866946 0.035 Uiso 0.508(3) 1 calc R U P A 2
H8C_91 H 0.370382 -0.132705 0.866677 0.035 Uiso 0.508(3) 1 calc R U P A 2
C9_91 C 0.1652(18) -0.0051(17) 0.9080(12) 0.024(2) Uani 0.508(3) 1 d . U P A 2
H9A_91 H 0.175048 -0.001488 0.975896 0.036 Uiso 0.508(3) 1 calc R U P A 2
H9B_91 H 0.131959 -0.092427 0.885784 0.036 Uiso 0.508(3) 1 calc R U P A 2
H9C_91 H 0.098456 0.047885 0.887865 0.036 Uiso 0.508(3) 1 calc R U P A 2
C10_92 C 0.206(2) 0.2559(19) 0.5711(15) 0.0228(15) Uani 0.508(3) 1 d . U P A 2
H10_92 H 0.216889 0.326688 0.618851 0.027 Uiso 0.508(3) 1 calc R U P A 2
C11_92 C 0.3444(18) 0.3213(18) 0.4984(12) 0.025(2) Uani 0.508(3) 1 d . U P A 2
H11A_92 H 0.328854 0.403677 0.477597 0.038 Uiso 0.508(3) 1 calc R U P A 2
H11B_92 H 0.346005 0.264268 0.444352 0.038 Uiso 0.508(3) 1 calc R U P A 2
H11C_92 H 0.433360 0.331313 0.533917 0.038 Uiso 0.508(3) 1 calc R U P A 2
C12_92 C 0.0913(18) 0.2793(18) 0.5267(12) 0.026(2) Uani 0.508(3) 1 d . U P A 2
H12A_92 H 0.064742 0.217601 0.474999 0.039 Uiso 0.508(3) 1 calc R U P A 2
H12B_92 H 0.109269 0.364465 0.502797 0.039 Uiso 0.508(3) 1 calc R U P A 2
H12C_92 H 0.015757 0.273241 0.569735 0.039 Uiso 0.508(3) 1 calc R U P A 2


_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
Cl1_11 Pb1_11 2.740(17) . ?
Cl2_11 Pb1_11 2.582(17) . ?
Pb1_11 C1_3 2.19(2) . ?
Pb1_11 C1_2 2.24(2) . ?
Pb1_11 C1_6 2.35(3) . ?
C1_2 C6_2 1.383(14) . ?
C1_2 C2_2 1.389(14) . ?
C2_2 C3_2 1.392(14) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.390(14) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.394(15) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.388(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.374(14) . ?
C1_3 C6_3 1.380(14) . ?
C2_3 C3_3 1.386(14) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.390(14) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.403(14) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(14) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_6 N1_6 1.31(2) . ?
C1_6 C2_6 1.49(3) . ?
C2_6 C5_6 1.53(2) . ?
C2_6 C6_6 1.55(2) . ?
C2_6 C3_6 1.56(2) . ?
C3_6 C4_6 1.52(2) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
C4_6 C7_6 1.51(2) . ?
C4_6 N1_6 1.55(2) . ?
C4_6 C8_6 1.56(3) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
N1_6 C1_7 1.45(2) . ?
C1_7 C2_7 1.422(15) . ?
C1_7 C6_7 1.424(15) . ?
C2_7 C3_7 1.410(17) . ?
C2_7 C7_71 1.53(2) . ?
C3_7 C4_7 1.367(15) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.367(15) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.413(16) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C10_72 1.50(2) . ?
C7_71 C8_71 1.52(2) . ?
C7_71 C9_71 1.53(2) . ?
C7_71 H7_71 1.0000 . ?
C8_71 H8A_71 0.9800 . ?
C8_71 H8B_71 0.9800 . ?
C8_71 H8C_71 0.9800 . ?
C9_71 H9A_71 0.9800 . ?
C9_71 H9B_71 0.9800 . ?
C9_71 H9C_71 0.9800 . ?
C10_72 C11_72 1.51(2) . ?
C10_72 C12_72 1.54(2) . ?
C10_72 H10_72 1.0000 . ?
C11_72 H11A_72 0.9800 . ?
C11_72 H11B_72 0.9800 . ?
C11_72 H11C_72 0.9800 . ?
C12_72 H12A_72 0.9800 . ?
C12_72 H12B_72 0.9800 . ?
C12_72 H12C_72 0.9800 . ?
C1_4 C2_4 1.371(14) . ?
C1_4 C6_4 1.386(14) . ?
C1_4 Pb1_21 2.22(2) . ?
C2_4 C3_4 1.396(14) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.393(14) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.391(14) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(14) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.377(13) . ?
C1_5 C6_5 1.378(13) . ?
C1_5 Pb1_21 2.23(2) . ?
C2_5 C3_5 1.382(14) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.402(14) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.387(14) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.390(14) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
Pb1_21 C1_8 2.28(2) . ?
Pb1_21 Cl2_21 2.587(17) . ?
Pb1_21 Cl1_21 2.752(17) . ?
C1_8 N2_8 1.28(2) . ?
C1_8 C2_8 1.51(3) . ?
C2_8 C3_8 1.52(3) . ?
C2_8 C5_8 1.54(2) . ?
C2_8 C6_8 1.55(3) . ?
C3_8 C4_8 1.54(2) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3AB_8 0.9900 . ?
C4_8 C7_8 1.52(2) . ?
C4_8 C8_8 1.53(2) . ?
C4_8 N2_8 1.57(2) . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
N2_8 C1_9 1.47(2) . ?
C1_9 C6_9 1.419(14) . ?
C1_9 C2_9 1.428(15) . ?
C2_9 C3_9 1.406(16) . ?
C2_9 C7_91 1.50(2) . ?
C3_9 C4_9 1.377(15) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.372(15) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.403(16) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C10_92 1.33(3) . ?
C7_91 C9_91 1.53(2) . ?
C7_91 C8_91 1.55(2) . ?
C7_91 H7_91 1.0000 . ?
C8_91 H8A_91 0.9800 . ?
C8_91 H8B_91 0.9800 . ?
C8_91 H8C_91 0.9800 . ?
C9_91 H9A_91 0.9800 . ?
C9_91 H9B_91 0.9800 . ?
C9_91 H9C_91 0.9800 . ?
C10_92 C12_92 1.33(3) . ?
C10_92 C11_92 1.81(3) . ?
C10_92 H10_92 1.0000 . ?
C11_92 H11A_92 0.9800 . ?
C11_92 H11B_92 0.9800 . ?
C11_92 H11C_92 0.9800 . ?
C12_92 H12A_92 0.9800 . ?
C12_92 H12B_92 0.9800 . ?
C12_92 H12C_92 0.9800 . ?

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
C1_3 Pb1_11 C1_2 128.3(10) . . ?
C1_3 Pb1_11 C1_6 119.3(9) . . ?
C1_2 Pb1_11 C1_6 111.5(10) . . ?
C1_3 Pb1_11 Cl2_11 91.9(7) . . ?
C1_2 Pb1_11 Cl2_11 92.0(7) . . ?
C1_6 Pb1_11 Cl2_11 95.8(8) . . ?
C1_3 Pb1_11 Cl1_11 89.8(7) . . ?
C1_2 Pb1_11 Cl1_11 89.9(7) . . ?
C1_6 Pb1_11 Cl1_11 80.2(7) . . ?
Cl2_11 Pb1_11 Cl1_11 175.9(8) . . ?
C6_2 C1_2 C2_2 120.6(14) . . ?
C6_2 C1_2 Pb1_11 119.1(11) . . ?
C2_2 C1_2 Pb1_11 119.7(11) . . ?
C1_2 C2_2 C3_2 119.7(13) . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C4_2 C3_2 C2_2 119.9(13) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 119.8(14) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C6_2 C5_2 C4_2 120.2(14) . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C1_2 C6_2 C5_2 119.7(14) . . ?
C1_2 C6_2 H6_2 120.2 . . ?
C5_2 C6_2 H6_2 120.2 . . ?
C2_3 C1_3 C6_3 121.9(13) . . ?
C2_3 C1_3 Pb1_11 118.9(11) . . ?
C6_3 C1_3 Pb1_11 118.6(11) . . ?
C1_3 C2_3 C3_3 119.5(13) . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 C4_3 120.0(13) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 119.4(14) . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C6_3 C5_3 C4_3 120.3(13) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C1_3 C6_3 C5_3 118.5(13) . . ?
C1_3 C6_3 H6_3 120.8 . . ?
C5_3 C6_3 H6_3 120.8 . . ?
N1_6 C1_6 C2_6 112.4(16) . . ?
N1_6 C1_6 Pb1_11 126.5(14) . . ?
C2_6 C1_6 Pb1_11 120.4(13) . . ?
C1_6 C2_6 C5_6 106.0(15) . . ?
C1_6 C2_6 C6_6 115.6(15) . . ?
C5_6 C2_6 C6_6 108.6(16) . . ?
C1_6 C2_6 C3_6 101.8(15) . . ?
C5_6 C2_6 C3_6 112.8(14) . . ?
C6_6 C2_6 C3_6 111.9(14) . . ?
C4_6 C3_6 C2_6 106.7(14) . . ?
C4_6 C3_6 H3A_6 110.4 . . ?
C2_6 C3_6 H3A_6 110.4 . . ?
C4_6 C3_6 H3AB_6 110.4 . . ?
C2_6 C3_6 H3AB_6 110.4 . . ?
H3A_6 C3_6 H3AB_6 108.6 . . ?
C7_6 C4_6 C3_6 114.6(15) . . ?
C7_6 C4_6 N1_6 112.4(14) . . ?
C3_6 C4_6 N1_6 98.8(13) . . ?
C7_6 C4_6 C8_6 125.7(15) . . ?
C3_6 C4_6 C8_6 96.0(14) . . ?
N1_6 C4_6 C8_6 105.2(14) . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C2_6 C6_6 H6A_6 109.5 . . ?
C2_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C2_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C1_6 N1_6 C1_7 124.9(15) . . ?
C1_6 N1_6 C4_6 111.4(15) . . ?
C1_7 N1_6 C4_6 123.7(15) . . ?
C2_7 C1_7 C6_7 121.8(14) . . ?
C2_7 C1_7 N1_6 114.8(12) . . ?
C6_7 C1_7 N1_6 123.3(13) . . ?
C3_7 C2_7 C1_7 116.9(14) . . ?
C3_7 C2_7 C7_71 117.6(13) . . ?
C1_7 C2_7 C7_71 125.4(14) . . ?
C4_7 C3_7 C2_7 122.1(14) . . ?
C4_7 C3_7 H3_7 118.9 . . ?
C2_7 C3_7 H3_7 118.9 . . ?
C5_7 C4_7 C3_7 120.1(15) . . ?
C5_7 C4_7 H4_7 119.9 . . ?
C3_7 C4_7 H4_7 119.9 . . ?
C4_7 C5_7 C6_7 122.5(13) . . ?
C4_7 C5_7 H5_7 118.8 . . ?
C6_7 C5_7 H5_7 118.8 . . ?
C5_7 C6_7 C1_7 116.4(13) . . ?
C5_7 C6_7 C10_72 119.5(13) . . ?
C1_7 C6_7 C10_72 124.1(13) . . ?
C8_71 C7_71 C2_7 110.3(15) . . ?
C8_71 C7_71 C9_71 109.2(15) . . ?
C2_7 C7_71 C9_71 112.3(15) . . ?
C8_71 C7_71 H7_71 108.3 . . ?
C2_7 C7_71 H7_71 108.3 . . ?
C9_71 C7_71 H7_71 108.3 . . ?
C7_71 C8_71 H8A_71 109.5 . . ?
C7_71 C8_71 H8B_71 109.5 . . ?
H8A_71 C8_71 H8B_71 109.5 . . ?
C7_71 C8_71 H8C_71 109.5 . . ?
H8A_71 C8_71 H8C_71 109.5 . . ?
H8B_71 C8_71 H8C_71 109.5 . . ?
C7_71 C9_71 H9A_71 109.5 . . ?
C7_71 C9_71 H9B_71 109.5 . . ?
H9A_71 C9_71 H9B_71 109.5 . . ?
C7_71 C9_71 H9C_71 109.5 . . ?
H9A_71 C9_71 H9C_71 109.5 . . ?
H9B_71 C9_71 H9C_71 109.5 . . ?
C6_7 C10_72 C11_72 110.1(15) . . ?
C6_7 C10_72 C12_72 111.0(14) . . ?
C11_72 C10_72 C12_72 110.0(14) . . ?
C6_7 C10_72 H10_72 108.6 . . ?
C11_72 C10_72 H10_72 108.6 . . ?
C12_72 C10_72 H10_72 108.6 . . ?
C10_72 C11_72 H11A_72 109.5 . . ?
C10_72 C11_72 H11B_72 109.5 . . ?
H11A_72 C11_72 H11B_72 109.5 . . ?
C10_72 C11_72 H11C_72 109.5 . . ?
H11A_72 C11_72 H11C_72 109.5 . . ?
H11B_72 C11_72 H11C_72 109.5 . . ?
C10_72 C12_72 H12A_72 109.5 . . ?
C10_72 C12_72 H12B_72 109.5 . . ?
H12A_72 C12_72 H12B_72 109.5 . . ?
C10_72 C12_72 H12C_72 109.5 . . ?
H12A_72 C12_72 H12C_72 109.5 . . ?
H12B_72 C12_72 H12C_72 109.5 . . ?
C2_4 C1_4 C6_4 120.3(13) . . ?
C2_4 C1_4 Pb1_21 119.3(11) . . ?
C6_4 C1_4 Pb1_21 120.4(11) . . ?
C1_4 C2_4 C3_4 119.9(13) . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 120.4(13) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.2(13) . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C4_4 C5_4 C6_4 120.0(13) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C1_4 C6_4 C5_4 120.1(13) . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C2_5 C1_5 C6_5 122.5(13) . . ?
C2_5 C1_5 Pb1_21 118.3(11) . . ?
C6_5 C1_5 Pb1_21 118.7(10) . . ?
C1_5 C2_5 C3_5 118.5(12) . . ?
C1_5 C2_5 H2_5 120.7 . . ?
C3_5 C2_5 H2_5 120.7 . . ?
C2_5 C3_5 C4_5 120.3(13) . . ?
C2_5 C3_5 H3_5 119.8 . . ?
C4_5 C3_5 H3_5 119.8 . . ?
C5_5 C4_5 C3_5 119.5(13) . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C4_5 C5_5 C6_5 120.2(12) . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C1_5 C6_5 C5_5 118.6(12) . . ?
C1_5 C6_5 H6_5 120.7 . . ?
C5_5 C6_5 H6_5 120.7 . . ?
C1_4 Pb1_21 C1_5 124.8(10) . . ?
C1_4 Pb1_21 C1_8 113.8(10) . . ?
C1_5 Pb1_21 C1_8 119.3(9) . . ?
C1_4 Pb1_21 Cl2_21 91.9(7) . . ?
C1_5 Pb1_21 Cl2_21 93.6(7) . . ?
C1_8 Pb1_21 Cl2_21 99.3(8) . . ?
C1_4 Pb1_21 Cl1_21 88.1(6) . . ?
C1_5 Pb1_21 Cl1_21 88.4(7) . . ?
C1_8 Pb1_21 Cl1_21 78.6(7) . . ?
Cl2_21 Pb1_21 Cl1_21 177.6(8) . . ?
N2_8 C1_8 C2_8 110.7(16) . . ?
N2_8 C1_8 Pb1_21 128.1(14) . . ?
C2_8 C1_8 Pb1_21 120.3(13) . . ?
C1_8 C2_8 C3_8 103.2(15) . . ?
C1_8 C2_8 C5_8 115.5(16) . . ?
C3_8 C2_8 C5_8 113.8(15) . . ?
C1_8 C2_8 C6_8 105.3(15) . . ?
C3_8 C2_8 C6_8 110.8(15) . . ?
C5_8 C2_8 C6_8 107.9(15) . . ?
C2_8 C3_8 C4_8 106.7(14) . . ?
C2_8 C3_8 H3A_8 110.4 . . ?
C4_8 C3_8 H3A_8 110.4 . . ?
C2_8 C3_8 H3AB_8 110.4 . . ?
C4_8 C3_8 H3AB_8 110.4 . . ?
H3A_8 C3_8 H3AB_8 108.6 . . ?
C7_8 C4_8 C8_8 109.8(15) . . ?
C7_8 C4_8 C3_8 115.1(14) . . ?
C8_8 C4_8 C3_8 112.1(14) . . ?
C7_8 C4_8 N2_8 112.4(13) . . ?
C8_8 C4_8 N2_8 109.7(13) . . ?
C3_8 C4_8 N2_8 97.2(13) . . ?
C2_8 C5_8 H5A_8 109.5 . . ?
C2_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
C2_8 C5_8 H5C_8 109.5 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
C2_8 C6_8 H6A_8 109.5 . . ?
C2_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
C2_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C4_8 C8_8 H8A_8 109.5 . . ?
C4_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C4_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C1_8 N2_8 C1_9 125.3(15) . . ?
C1_8 N2_8 C4_8 112.7(15) . . ?
C1_9 N2_8 C4_8 121.8(13) . . ?
C6_9 C1_9 C2_9 121.8(14) . . ?
C6_9 C1_9 N2_8 114.6(13) . . ?
C2_9 C1_9 N2_8 123.6(12) . . ?
C3_9 C2_9 C1_9 115.4(12) . . ?
C3_9 C2_9 C7_91 120.4(14) . . ?
C1_9 C2_9 C7_91 124.2(13) . . ?
C4_9 C3_9 C2_9 123.3(13) . . ?
C4_9 C3_9 H3_9 118.3 . . ?
C2_9 C3_9 H3_9 118.3 . . ?
C5_9 C4_9 C3_9 119.9(15) . . ?
C5_9 C4_9 H4_9 120.1 . . ?
C3_9 C4_9 H4_9 120.1 . . ?
C4_9 C5_9 C6_9 121.1(13) . . ?
C4_9 C5_9 H5_9 119.4 . . ?
C6_9 C5_9 H5_9 119.4 . . ?
C10_92 C6_9 C5_9 106.3(14) . . ?
C10_92 C6_9 C1_9 133.7(16) . . ?
C5_9 C6_9 C1_9 118.0(13) . . ?
C2_9 C7_91 C9_91 108.5(14) . . ?
C2_9 C7_91 C8_91 111.8(14) . . ?
C9_91 C7_91 C8_91 109.3(15) . . ?
C2_9 C7_91 H7_91 109.1 . . ?
C9_91 C7_91 H7_91 109.1 . . ?
C8_91 C7_91 H7_91 109.1 . . ?
C7_91 C8_91 H8A_91 109.5 . . ?
C7_91 C8_91 H8B_91 109.5 . . ?
H8A_91 C8_91 H8B_91 109.5 . . ?
C7_91 C8_91 H8C_91 109.5 . . ?
H8A_91 C8_91 H8C_91 109.5 . . ?
H8B_91 C8_91 H8C_91 109.5 . . ?
C7_91 C9_91 H9A_91 109.5 . . ?
C7_91 C9_91 H9B_91 109.5 . . ?
H9A_91 C9_91 H9B_91 109.5 . . ?
C7_91 C9_91 H9C_91 109.5 . . ?
H9A_91 C9_91 H9C_91 109.5 . . ?
H9B_91 C9_91 H9C_91 109.5 . . ?
C12_92 C10_92 C6_9 142.2(19) . . ?
C12_92 C10_92 C11_92 104.0(16) . . ?
C6_9 C10_92 C11_92 107.4(15) . . ?
C12_92 C10_92 H10_92 98.0 . . ?
C6_9 C10_92 H10_92 98.0 . . ?
C11_92 C10_92 H10_92 98.0 . . ?
C10_92 C11_92 H11A_92 109.5 . . ?
C10_92 C11_92 H11B_92 109.5 . . ?
H11A_92 C11_92 H11B_92 109.5 . . ?
C10_92 C11_92 H11C_92 109.5 . . ?
H11A_92 C11_92 H11C_92 109.5 . . ?
H11B_92 C11_92 H11C_92 109.5 . . ?
C10_92 C12_92 H12A_92 109.5 . . ?
C10_92 C12_92 H12B_92 109.5 . . ?
H12A_92 C12_92 H12B_92 109.5 . . ?
C10_92 C12_92 H12C_92 109.5 . . ?
H12A_92 C12_92 H12C_92 109.5 . . ?
H12B_92 C12_92 H12C_92 109.5 . . ?

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
C6_2 C1_2 C2_2 C3_2 1(3) . . . . ?
Pb1_11 C1_2 C2_2 C3_2 -171.1(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0(3) . . . . ?
Pb1_11 C1_2 C6_2 C5_2 172.2(15) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -6(3) . . . . ?
Pb1_11 C1_3 C2_3 C3_3 -176.9(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -6(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 6(3) . . . . ?
Pb1_11 C1_3 C6_3 C5_3 176.7(14) . . . . ?
C4_3 C5_3 C6_3 C1_3 -5(3) . . . . ?
N1_6 C1_6 C2_6 C5_6 122.4(17) . . . . ?
Pb1_11 C1_6 C2_6 C5_6 -66.9(18) . . . . ?
N1_6 C1_6 C2_6 C6_6 -117.3(18) . . . . ?
Pb1_11 C1_6 C2_6 C6_6 53(2) . . . . ?
N1_6 C1_6 C2_6 C3_6 4.2(19) . . . . ?
Pb1_11 C1_6 C2_6 C3_6 174.9(12) . . . . ?
C1_6 C2_6 C3_6 C4_6 -21.8(17) . . . . ?
C5_6 C2_6 C3_6 C4_6 -135.0(16) . . . . ?
C6_6 C2_6 C3_6 C4_6 102.2(17) . . . . ?
C2_6 C3_6 C4_6 C7_6 148.2(14) . . . . ?
C2_6 C3_6 C4_6 N1_6 28.5(16) . . . . ?
C2_6 C3_6 C4_6 C8_6 -77.9(15) . . . . ?
C2_6 C1_6 N1_6 C1_7 -162.7(15) . . . . ?
Pb1_11 C1_6 N1_6 C1_7 27(2) . . . . ?
C2_6 C1_6 N1_6 C4_6 15(2) . . . . ?
Pb1_11 C1_6 N1_6 C4_6 -154.9(13) . . . . ?
C7_6 C4_6 N1_6 C1_6 -148.8(16) . . . . ?
C3_6 C4_6 N1_6 C1_6 -27.5(18) . . . . ?
C8_6 C4_6 N1_6 C1_6 71.2(18) . . . . ?
C7_6 C4_6 N1_6 C1_7 29(2) . . . . ?
C3_6 C4_6 N1_6 C1_7 150.3(15) . . . . ?
C8_6 C4_6 N1_6 C1_7 -111.0(17) . . . . ?
C1_6 N1_6 C1_7 C2_7 83(2) . . . . ?
C4_6 N1_6 C1_7 C2_7 -94.9(19) . . . . ?
C1_6 N1_6 C1_7 C6_7 -98(2) . . . . ?
C4_6 N1_6 C1_7 C6_7 85(2) . . . . ?
C6_7 C1_7 C2_7 C3_7 5(3) . . . . ?
N1_6 C1_7 C2_7 C3_7 -175.7(15) . . . . ?
C6_7 C1_7 C2_7 C7_71 -170.2(16) . . . . ?
N1_6 C1_7 C2_7 C7_71 9(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 -2(3) . . . . ?
C7_71 C2_7 C3_7 C4_7 173.1(16) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 3(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 0(3) . . . . ?
C4_7 C5_7 C6_7 C10_72 -179.1(16) . . . . ?
C2_7 C1_7 C6_7 C5_7 -4(3) . . . . ?
N1_6 C1_7 C6_7 C5_7 177.0(16) . . . . ?
C2_7 C1_7 C6_7 C10_72 175.3(16) . . . . ?
N1_6 C1_7 C6_7 C10_72 -4(3) . . . . ?
C3_7 C2_7 C7_71 C8_71 -56(2) . . . . ?
C1_7 C2_7 C7_71 C8_71 118.6(19) . . . . ?
C3_7 C2_7 C7_71 C9_71 66(2) . . . . ?
C1_7 C2_7 C7_71 C9_71 -119.3(19) . . . . ?
C5_7 C6_7 C10_72 C11_72 73(2) . . . . ?
C1_7 C6_7 C10_72 C11_72 -106(2) . . . . ?
C5_7 C6_7 C10_72 C12_72 -49(2) . . . . ?
C1_7 C6_7 C10_72 C12_72 132.5(18) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2(3) . . . . ?
Pb1_21 C1_4 C2_4 C3_4 -179.7(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 3(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0(3) . . . . ?
Pb1_21 C1_4 C6_4 C5_4 177.8(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 1(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 1(3) . . . . ?
Pb1_21 C1_5 C2_5 C3_5 -171.4(15) . . . . ?
C1_5 C2_5 C3_5 C4_5 -5(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 3(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 1(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 3(3) . . . . ?
Pb1_21 C1_5 C6_5 C5_5 175.8(14) . . . . ?
C4_5 C5_5 C6_5 C1_5 -4(3) . . . . ?
N2_8 C1_8 C2_8 C3_8 -4(2) . . . . ?
Pb1_21 C1_8 C2_8 C3_8 -173.6(12) . . . . ?
N2_8 C1_8 C2_8 C5_8 120.6(18) . . . . ?
Pb1_21 C1_8 C2_8 C5_8 -49(2) . . . . ?
N2_8 C1_8 C2_8 C6_8 -120.4(17) . . . . ?
Pb1_21 C1_8 C2_8 C6_8 70.1(18) . . . . ?
C1_8 C2_8 C3_8 C4_8 22.6(18) . . . . ?
C5_8 C2_8 C3_8 C4_8 -103.3(17) . . . . ?
C6_8 C2_8 C3_8 C4_8 134.9(15) . . . . ?
C2_8 C3_8 C4_8 C7_8 -148.0(15) . . . . ?
C2_8 C3_8 C4_8 C8_8 85.5(17) . . . . ?
C2_8 C3_8 C4_8 N2_8 -29.1(16) . . . . ?
C2_8 C1_8 N2_8 C1_9 159.9(15) . . . . ?
Pb1_21 C1_8 N2_8 C1_9 -32(2) . . . . ?
C2_8 C1_8 N2_8 C4_8 -16(2) . . . . ?
Pb1_21 C1_8 N2_8 C4_8 152.3(13) . . . . ?
C7_8 C4_8 N2_8 C1_8 149.6(16) . . . . ?
C8_8 C4_8 N2_8 C1_8 -87.9(18) . . . . ?
C3_8 C4_8 N2_8 C1_8 28.6(17) . . . . ?
C7_8 C4_8 N2_8 C1_9 -27(2) . . . . ?
C8_8 C4_8 N2_8 C1_9 95.9(17) . . . . ?
C3_8 C4_8 N2_8 C1_9 -147.5(13) . . . . ?
C1_8 N2_8 C1_9 C6_9 -81(2) . . . . ?
C4_8 N2_8 C1_9 C6_9 95.0(18) . . . . ?
C1_8 N2_8 C1_9 C2_9 100(2) . . . . ?
C4_8 N2_8 C1_9 C2_9 -84(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 8(2) . . . . ?
N2_8 C1_9 C2_9 C3_9 -173.0(15) . . . . ?
C6_9 C1_9 C2_9 C7_91 -171.8(16) . . . . ?
N2_8 C1_9 C2_9 C7_91 7(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 -4(3) . . . . ?
C7_91 C2_9 C3_9 C4_9 175.7(16) . . . . ?
C2_9 C3_9 C4_9 C5_9 -1(3) . . . . ?
C3_9 C4_9 C5_9 C6_9 2(3) . . . . ?
C4_9 C5_9 C6_9 C10_92 -164.6(17) . . . . ?
C4_9 C5_9 C6_9 C1_9 1(3) . . . . ?
C2_9 C1_9 C6_9 C10_92 155(2) . . . . ?
N2_8 C1_9 C6_9 C10_92 -25(3) . . . . ?
C2_9 C1_9 C6_9 C5_9 -7(2) . . . . ?
N2_8 C1_9 C6_9 C5_9 174.1(14) . . . . ?
C3_9 C2_9 C7_91 C9_91 -73(2) . . . . ?
C1_9 C2_9 C7_91 C9_91 106.5(19) . . . . ?
C3_9 C2_9 C7_91 C8_91 47(2) . . . . ?
C1_9 C2_9 C7_91 C8_91 -132.9(18) . . . . ?
C5_9 C6_9 C10_92 C12_92 56(4) . . . . ?
C1_9 C6_9 C10_92 C12_92 -106(3) . . . . ?
C5_9 C6_9 C10_92 C11_92 -88.4(16) . . . . ?
C1_9 C6_9 C10_92 C11_92 109(2) . . . . ?

_refine_diff_density_max         3.354
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_compound_10
_database_code_depnum_ccdc_archive 'CCDC 2193320'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C23 H30 N2 Pb'
_chemical_formula_sum            'C23 H30 N2 Pb'
_chemical_formula_weight         541.68

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.4065(2)
_cell_length_b                   9.8592(2)
_cell_length_c                   12.6428(4)
_cell_angle_alpha                107.157(2)
_cell_angle_beta                 91.178(2)
_cell_angle_gamma                109.297(2)
_cell_volume                     1048.28(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15720
_cell_measurement_theta_min      3.7200
_cell_measurement_theta_max      77.1530

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    15.689
_shelx_estimated_absorpt_T_min   0.202
_shelx_estimated_absorpt_T_max   0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22043
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.691
_diffrn_reflns_theta_max         77.773
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4381
_reflns_number_gt                4226
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0408P)²+0.5244P] 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         4381
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_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 0.44635(2) 0.67999(2) 0.10357(2) 0.01727(6) Uani 1 1 d . . . . .
N002 N 0.1589(3) 0.4311(3) 0.1841(3) 0.0184(6) Uani 1 1 d . . . . .
N003 N 0.2950(3) 0.5943(3) 0.3367(3) 0.0177(6) Uani 1 1 d . . . . .
C004 C 0.1874(4) 0.4807(4) 0.3676(3) 0.0203(7) Uani 1 1 d . . . . .
C005 C 0.1778(4) 0.4731(5) 0.4834(3) 0.0247(8) Uani 1 1 d . . . . .
H00A H 0.119916 0.368906 0.480512 0.037 Uiso 1 1 calc R U . . .
H00B H 0.126827 0.541023 0.523837 0.037 Uiso 1 1 calc R U . . .
H00C H 0.280467 0.504392 0.522040 0.037 Uiso 1 1 calc R U . . .
C006 C 0.8626(5) 0.6445(5) 0.2716(4) 0.0290(8) Uani 1 1 d . . . . .
H006 H 0.899554 0.563991 0.264894 0.035 Uiso 1 1 calc R U . . .
C007 C 0.7516(4) 0.8771(4) 0.2903(3) 0.0218(7) Uani 1 1 d . . . . .
H007 H 0.715821 0.958335 0.296855 0.026 Uiso 1 1 calc R U . . .
C008 C 0.5408(4) 0.6843(4) 0.4561(3) 0.0247(7) Uani 1 1 d . . . . .
H00D H 0.567001 0.612977 0.394545 0.037 Uiso 1 1 calc R U . . .
H00E H 0.504225 0.636273 0.512828 0.037 Uiso 1 1 calc R U . . .
H00F H 0.631018 0.775216 0.489388 0.037 Uiso 1 1 calc R U . . .
C009 C 0.1008(4) 0.3782(4) 0.2713(3) 0.0195(7) Uani 1 1 d . . . . .
C00A C 0.4169(4) 0.7286(4) 0.4118(3) 0.0204(7) Uani 1 1 d . . . . .
H00G H 0.464883 0.793533 0.365382 0.025 Uiso 1 1 calc R U . . .
C00B C 0.1086(4) 0.3530(4) 0.0631(3) 0.0206(7) Uani 1 1 d . . . . .
H00H H 0.167057 0.424527 0.024229 0.025 Uiso 1 1 calc R U . . .
C00C C 0.3575(4) 0.8250(4) 0.5051(3) 0.0256(8) Uani 1 1 d . . . . .
H00I H 0.284106 0.857546 0.472623 0.038 Uiso 1 1 calc R U . . .
H00J H 0.442461 0.914407 0.550321 0.038 Uiso 1 1 calc R U . . .
H00K H 0.307831 0.765165 0.552317 0.038 Uiso 1 1 calc R U . . .
C00D C -0.0345(4) 0.2388(4) 0.2586(4) 0.0272(8) Uani 1 1 d . . . . .
H00L H -0.126474 0.253938 0.235203 0.041 Uiso 1 1 calc R U . . .
H00M H -0.043056 0.218976 0.330195 0.041 Uiso 1 1 calc R U . . .
H00N H -0.022390 0.152066 0.202156 0.041 Uiso 1 1 calc R U . . .
C00E C 0.9432(4) 0.7879(5) 0.3441(3) 0.0278(8) Uani 1 1 d . . . . .
H00O H 1.035842 0.806467 0.386905 0.033 Uiso 1 1 calc R U . . .
C00F C 0.3129(4) 0.9481(4) 0.2362(3) 0.0234(7) Uani 1 1 d . . . . .
H00P H 0.238897 0.870294 0.255930 0.028 Uiso 1 1 calc R U . . .
C00G C 0.6672(4) 0.7333(4) 0.2177(3) 0.0183(6) Uani 1 1 d . . . . .
C00H C 0.8875(4) 0.9047(4) 0.3538(3) 0.0262(8) Uani 1 1 d . . . . .
H00Q H 0.942007 1.003477 0.403585 0.031 Uiso 1 1 calc R U . . .
C00I C 0.1510(5) 0.2112(4) 0.0216(4) 0.0286(8) Uani 1 1 d . . . . .
H00R H 0.124896 0.167747 -0.059721 0.043 Uiso 1 1 calc R U . . .
H00S H 0.095021 0.136583 0.056561 0.043 Uiso 1 1 calc R U . . .
H00T H 0.260432 0.238392 0.041224 0.043 Uiso 1 1 calc R U . . .
C00J C -0.0589(4) 0.3231(5) 0.0317(4) 0.0318(9) Uani 1 1 d . . . . .
H00U H -0.080965 0.295622 -0.049532 0.048 Uiso 1 1 calc R U . . .
H00V H -0.081691 0.414714 0.067931 0.048 Uiso 1 1 calc R U . . .
H00W H -0.121547 0.239696 0.056401 0.048 Uiso 1 1 calc R U . . .
C00K C 0.5377(4) 1.0367(4) 0.1543(3) 0.0240(7) Uani 1 1 d . . . . .
H00X H 0.618997 1.019224 0.115931 0.029 Uiso 1 1 calc R U . . .
C00L C 0.7268(4) 0.6176(4) 0.2081(3) 0.0250(7) Uani 1 1 d . . . . .
H00Y H 0.673840 0.519084 0.157321 0.030 Uiso 1 1 calc R U . . .
C00M C 0.2797(4) 0.5634(4) 0.2241(3) 0.0178(6) Uani 1 1 d . . . . .
C00N C 0.3022(5) 1.0926(5) 0.2634(3) 0.0289(8) Uani 1 1 d . . . . .
H00Z H 0.219233 1.110169 0.299297 0.035 Uiso 1 1 calc R U . . .
C00O C 0.4310(4) 0.9166(4) 0.1803(3) 0.0191(7) Uani 1 1 d . . . . .
C00P C 0.4088(5) 1.2086(5) 0.2394(4) 0.0310(9) Uani 1 1 d . . . . .
H010 H 0.402221 1.306887 0.260640 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.5274(5) 1.1808(4) 0.1832(4) 0.0304(9) Uani 1 1 d . . . . .
H011 H 0.601234 1.259958 0.164660 0.036 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 C00O 2.302(3) . ?
Pb01 C00G 2.320(3) . ?
Pb01 C00M 2.457(3) . ?
N002 C00M 1.362(4) . ?
N002 C009 1.401(5) . ?
N002 C00B 1.480(5) . ?
N003 C00M 1.359(5) . ?
N003 C004 1.399(4) . ?
N003 C00A 1.476(4) . ?
C004 C009 1.363(5) . ?
C004 C005 1.491(5) . ?
C005 H00A 0.9800 . ?
C005 H00B 0.9800 . ?
C005 H00C 0.9800 . ?
C006 C00E 1.383(6) . ?
C006 C00L 1.397(6) . ?
C006 H006 0.9500 . ?
C007 C00G 1.393(5) . ?
C007 C00H 1.397(5) . ?
C007 H007 0.9500 . ?
C008 C00A 1.522(5) . ?
C008 H00D 0.9800 . ?
C008 H00E 0.9800 . ?
C008 H00F 0.9800 . ?
C009 C00D 1.496(5) . ?
C00A C00C 1.524(5) . ?
C00A H00G 1.0000 . ?
C00B C00J 1.524(5) . ?
C00B C00I 1.528(5) . ?
C00B H00H 1.0000 . ?
C00C H00I 0.9800 . ?
C00C H00J 0.9800 . ?
C00C H00K 0.9800 . ?
C00D H00L 0.9800 . ?
C00D H00M 0.9800 . ?
C00D H00N 0.9800 . ?
C00E C00H 1.391(6) . ?
C00E H00O 0.9500 . ?
C00F C00O 1.400(5) . ?
C00F C00N 1.402(5) . ?
C00F H00P 0.9500 . ?
C00G C00L 1.406(5) . ?
C00H H00Q 0.9500 . ?
C00I H00R 0.9800 . ?
C00I H00S 0.9800 . ?
C00I H00T 0.9800 . ?
C00J H00U 0.9800 . ?
C00J H00V 0.9800 . ?
C00J H00W 0.9800 . ?
C00K C00Q 1.396(5) . ?
C00K C00O 1.405(5) . ?
C00K H00X 0.9500 . ?
C00L H00Y 0.9500 . ?
C00N C00P 1.366(6) . ?
C00N H00Z 0.9500 . ?
C00P C00Q 1.394(6) . ?
C00P H010 0.9500 . ?
C00Q H011 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
C00O Pb01 C00G 94.62(12) . . ?
C00O Pb01 C00M 95.15(12) . . ?
C00G Pb01 C00M 93.68(11) . . ?
C00M N002 C009 110.9(3) . . ?
C00M N002 C00B 122.3(3) . . ?
C009 N002 C00B 126.7(3) . . ?
C00M N003 C004 111.3(3) . . ?
C00M N003 C00A 122.1(3) . . ?
C004 N003 C00A 126.6(3) . . ?
C009 C004 N003 106.3(3) . . ?
C009 C004 C005 128.1(3) . . ?
N003 C004 C005 125.6(3) . . ?
C004 C005 H00A 109.5 . . ?
C004 C005 H00B 109.5 . . ?
H00A C005 H00B 109.5 . . ?
C004 C005 H00C 109.5 . . ?
H00A C005 H00C 109.5 . . ?
H00B C005 H00C 109.5 . . ?
C00E C006 C00L 120.2(3) . . ?
C00E C006 H006 119.9 . . ?
C00L C006 H006 119.9 . . ?
C00G C007 C00H 121.7(3) . . ?
C00G C007 H007 119.2 . . ?
C00H C007 H007 119.2 . . ?
C00A C008 H00D 109.5 . . ?
C00A C008 H00E 109.5 . . ?
H00D C008 H00E 109.5 . . ?
C00A C008 H00F 109.5 . . ?
H00D C008 H00F 109.5 . . ?
H00E C008 H00F 109.5 . . ?
C004 C009 N002 106.7(3) . . ?
C004 C009 C00D 127.8(3) . . ?
N002 C009 C00D 125.5(3) . . ?
N003 C00A C008 111.2(3) . . ?
N003 C00A C00C 113.0(3) . . ?
C008 C00A C00C 112.3(3) . . ?
N003 C00A H00G 106.6 . . ?
C008 C00A H00G 106.6 . . ?
C00C C00A H00G 106.6 . . ?
N002 C00B C00J 112.3(3) . . ?
N002 C00B C00I 111.5(3) . . ?
C00J C00B C00I 113.3(3) . . ?
N002 C00B H00H 106.4 . . ?
C00J C00B H00H 106.4 . . ?
C00I C00B H00H 106.4 . . ?
C00A C00C H00I 109.5 . . ?
C00A C00C H00J 109.5 . . ?
H00I C00C H00J 109.5 . . ?
C00A C00C H00K 109.5 . . ?
H00I C00C H00K 109.5 . . ?
H00J C00C H00K 109.5 . . ?
C009 C00D H00L 109.5 . . ?
C009 C00D H00M 109.5 . . ?
H00L C00D H00M 109.5 . . ?
C009 C00D H00N 109.5 . . ?
H00L C00D H00N 109.5 . . ?
H00M C00D H00N 109.5 . . ?
C006 C00E C00H 119.4(3) . . ?
C006 C00E H00O 120.3 . . ?
C00H C00E H00O 120.3 . . ?
C00O C00F C00N 121.0(4) . . ?
C00O C00F H00P 119.5 . . ?
C00N C00F H00P 119.5 . . ?
C007 C00G C00L 117.2(3) . . ?
C007 C00G Pb01 123.9(2) . . ?
C00L C00G Pb01 118.7(3) . . ?
C00E C00H C007 120.1(4) . . ?
C00E C00H H00Q 120.0 . . ?
C007 C00H H00Q 120.0 . . ?
C00B C00I H00R 109.5 . . ?
C00B C00I H00S 109.5 . . ?
H00R C00I H00S 109.5 . . ?
C00B C00I H00T 109.5 . . ?
H00R C00I H00T 109.5 . . ?
H00S C00I H00T 109.5 . . ?
C00B C00J H00U 109.5 . . ?
C00B C00J H00V 109.5 . . ?
H00U C00J H00V 109.5 . . ?
C00B C00J H00W 109.5 . . ?
H00U C00J H00W 109.5 . . ?
H00V C00J H00W 109.5 . . ?
C00Q C00K C00O 121.8(4) . . ?
C00Q C00K H00X 119.1 . . ?
C00O C00K H00X 119.1 . . ?
C006 C00L C00G 121.3(4) . . ?
C006 C00L H00Y 119.3 . . ?
C00G C00L H00Y 119.3 . . ?
N003 C00M N002 104.9(3) . . ?
N003 C00M Pb01 131.0(2) . . ?
N002 C00M Pb01 123.3(2) . . ?
C00P C00N C00F 121.2(4) . . ?
C00P C00N H00Z 119.4 . . ?
C00F C00N H00Z 119.4 . . ?
C00F C00O C00K 116.8(3) . . ?
C00F C00O Pb01 125.9(3) . . ?
C00K C00O Pb01 116.6(2) . . ?
C00N C00P C00Q 119.2(4) . . ?
C00N C00P H010 120.4 . . ?
C00Q C00P H010 120.4 . . ?
C00P C00Q C00K 120.0(4) . . ?
C00P C00Q H011 120.0 . . ?
C00K C00Q H011 120.0 . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2193322'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         '3(C23 H30 Cl2 N2 Pb), 2(C6 H6)'
_chemical_formula_sum            'C81 H102 Cl6 N6 Pb3'
_chemical_formula_weight         1993.95

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'
N N 0.0311 0.0180 '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'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   20.0799(2)
_cell_length_b                   10.81460(10)
_cell_length_c                   37.5441(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.1040(10)
_cell_angle_gamma                90
_cell_volume                     7971.68(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52007
_cell_measurement_theta_min      4.2780
_cell_measurement_theta_max      79.5340

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             3912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    14.312
_shelx_estimated_absorpt_T_min   0.092
_shelx_estimated_absorpt_T_max   0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78336
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         69.270
_diffrn_reflns_theta_full        69.270
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7465
_reflns_number_gt                7359
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0273P)²+36.5890P] 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         7465
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_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 0.61136(2) 0.46549(2) 0.66991(2) 0.00918(5) Uani 1 1 d . . . . .
Pb02 Pb 0.750000 -0.14914(2) 0.500000 0.01339(6) Uani 1 2 d S T P . .
Cl03 Cl 0.61144(4) 0.40208(7) 0.60145(2) 0.01456(15) Uani 1 1 d . . . . .
Cl04 Cl 0.63383(4) 0.52061(7) 0.74052(2) 0.01627(16) Uani 1 1 d . . . . .
Cl05 Cl 0.76848(4) -0.12117(8) 0.57234(2) 0.02190(17) Uani 1 1 d . . . . .
N006 N 0.77563(14) 0.4930(3) 0.68758(7) 0.0109(5) Uani 1 1 d . . . . .
N007 N 0.74895(13) 0.2996(2) 0.67888(7) 0.0108(5) Uani 1 1 d . . . . .
C008 C 0.44432(17) 0.1368(3) 0.68323(10) 0.0185(7) Uani 1 1 d . . . . .
H008 H 0.411736 0.075565 0.685778 0.022 Uiso 1 1 calc R U . . .
C009 C 0.48683(18) 0.1845(3) 0.71375(10) 0.0178(7) Uani 1 1 d . . . . .
H009 H 0.483729 0.155241 0.737207 0.021 Uiso 1 1 calc R U . . .
C00A C 0.72294(15) 0.4134(3) 0.68052(8) 0.0096(6) Uani 1 1 d . . . . .
C00C C 0.83658(16) 0.4279(3) 0.69002(9) 0.0127(6) Uani 1 1 d . . . . .
N0 N 0.69807(14) 0.1324(3) 0.50395(8) 0.0141(5) Uani 1 1 d . . . . .
C00D C 0.58988(17) 0.6615(3) 0.65501(10) 0.0148(7) Uani 1 1 d . . . . .
C00E C 0.81962(16) 0.3066(3) 0.68520(8) 0.0123(6) Uani 1 1 d . . . . .
C00F C 0.59926(18) 0.7046(3) 0.62172(10) 0.0192(7) Uani 1 1 d . . . . .
H00F H 0.614728 0.650325 0.605288 0.023 Uiso 1 1 calc R U . . .
C00G C 0.67258(18) 0.3650(3) 0.50468(10) 0.0191(7) Uani 1 1 d . . . . .
H00A H 0.699416 0.441085 0.505634 0.029 Uiso 1 1 calc R U . . .
H00B H 0.653830 0.358672 0.526696 0.029 Uiso 1 1 calc R U . . .
H00C H 0.635239 0.366816 0.483176 0.029 Uiso 1 1 calc R U . . .
C00H C 0.53452(17) 0.2757(3) 0.71041(9) 0.0157(7) Uani 1 1 d . . . . .
H00H H 0.563313 0.309243 0.731534 0.019 Uiso 1 1 calc R U . . .
C00I C 0.56583(18) 0.7390(3) 0.67900(11) 0.0198(7) Uani 1 1 d . . . . .
H00I H 0.559322 0.708610 0.701764 0.024 Uiso 1 1 calc R U . . .
C00J C 0.65076(17) -0.2386(3) 0.49593(9) 0.0148(6) Uani 1 1 d . . . . .
C00K C 0.76750(17) 0.6282(3) 0.69273(10) 0.0165(7) Uani 1 1 d . . . . .
H00K H 0.719226 0.641340 0.694915 0.020 Uiso 1 1 calc R U . . .
C00L C 0.49734(17) 0.2676(3) 0.64527(9) 0.0153(7) Uani 1 1 d . . . . .
H00L H 0.501375 0.294930 0.621761 0.018 Uiso 1 1 calc R U . . .
C00M C 0.53954(16) 0.3168(3) 0.67613(9) 0.0127(6) Uani 1 1 d . . . . .
C00N C 0.70475(17) 0.1874(3) 0.67460(9) 0.0146(6) Uani 1 1 d . . . . .
H00N H 0.658004 0.214181 0.662113 0.018 Uiso 1 1 calc R U . . .
C00O C 0.44880(18) 0.1778(3) 0.64881(10) 0.0197(7) Uani 1 1 d . . . . .
H00O H 0.419220 0.145210 0.627799 0.024 Uiso 1 1 calc R U . . .
C00P C 0.7771(2) 0.7014(3) 0.65973(11) 0.0233(8) Uani 1 1 d . . . . .
H00D H 0.746367 0.669439 0.637905 0.035 Uiso 1 1 calc R U . . .
H00E H 0.824384 0.693205 0.656927 0.035 Uiso 1 1 calc R U . . .
H00G H 0.766932 0.788691 0.663044 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.52618(19) -0.3520(3) 0.49114(11) 0.0234(8) Uani 1 1 d . . . . .
H00Q H 0.483342 -0.391544 0.489272 0.028 Uiso 1 1 calc R U . . .
C00R C 0.81228(19) 0.6721(3) 0.72858(11) 0.0242(8) Uani 1 1 d . . . . .
H00J H 0.860122 0.671609 0.726500 0.036 Uiso 1 1 calc R U . . .
H00M H 0.806364 0.616622 0.748323 0.036 Uiso 1 1 calc R U . . .
H00P H 0.799063 0.756238 0.733904 0.036 Uiso 1 1 calc R U . . .
C00S C 0.90581(18) 0.4847(3) 0.69564(11) 0.0205(7) Uani 1 1 d . . . . .
H00R H 0.935915 0.430974 0.685103 0.031 Uiso 1 1 calc R U . . .
H00S H 0.924322 0.494756 0.721785 0.031 Uiso 1 1 calc R U . . .
H00T H 0.902609 0.565789 0.683723 0.031 Uiso 1 1 calc R U . . .
C00T C 0.86726(17) 0.1993(3) 0.68659(9) 0.0167(7) Uani 1 1 d . . . . .
H00U H 0.860487 0.160728 0.662479 0.025 Uiso 1 1 calc R U . . .
H00V H 0.858079 0.138547 0.704334 0.025 Uiso 1 1 calc R U . . .
H00W H 0.914383 0.228341 0.693886 0.025 Uiso 1 1 calc R U . . .
C00U C 0.69959(19) 0.1384(3) 0.71179(10) 0.0225(8) Uani 1 1 d . . . . .
H00X H 0.665362 0.072565 0.708897 0.034 Uiso 1 1 calc R U . . .
H00Y H 0.686210 0.205666 0.726339 0.034 Uiso 1 1 calc R U . . .
H00Z H 0.743865 0.105449 0.724172 0.034 Uiso 1 1 calc R U . . .
C00V C 0.5513(2) 0.8621(3) 0.66922(12) 0.0266(8) Uani 1 1 d . . . . .
H010 H 0.534767 0.915948 0.685376 0.032 Uiso 1 1 calc R U . . .
C00W C 0.72731(19) 0.0883(3) 0.65084(11) 0.0236(8) Uani 1 1 d . . . . .
H011 H 0.689562 0.030949 0.642271 0.035 Uiso 1 1 calc R U . . .
H012 H 0.766109 0.042838 0.665097 0.035 Uiso 1 1 calc R U . . .
H013 H 0.740761 0.127339 0.629870 0.035 Uiso 1 1 calc R U . . .
C00X C 0.6199(2) 0.1167(4) 0.54703(10) 0.0235(8) Uani 1 1 d . . . . .
H014 H 0.615481 0.206684 0.548432 0.035 Uiso 1 1 calc R U . . .
H015 H 0.658397 0.088820 0.565918 0.035 Uiso 1 1 calc R U . . .
H016 H 0.577983 0.077275 0.550775 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.57423(19) 0.1113(4) 0.47804(11) 0.0243(8) Uani 1 1 d . . . . .
H017 H 0.585784 0.082933 0.455288 0.036 Uiso 1 1 calc R U . . .
H018 H 0.566635 0.200827 0.476877 0.036 Uiso 1 1 calc R U . . .
H019 H 0.532734 0.069445 0.481467 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.7934(2) 0.4656(4) 0.58982(11) 0.0254(8) Uani 1 1 d . . . . .
H01A H 0.754096 0.515921 0.588006 0.030 Uiso 1 1 calc R U . . .
C010 C 0.5858(2) 0.8287(3) 0.61243(12) 0.0260(8) Uani 1 1 d . . . . .
H01B H 0.593701 0.859635 0.589988 0.031 Uiso 1 1 calc R U . . .
C011 C 0.53883(19) -0.2842(4) 0.46205(10) 0.0240(8) Uani 1 1 d . . . . .
H01C H 0.504414 -0.275887 0.440567 0.029 Uiso 1 1 calc R U . . .
C012 C 0.63225(17) 0.0813(3) 0.50970(10) 0.0173(7) Uani 1 1 d . . . . .
H01D H 0.637293 -0.010715 0.509904 0.021 Uiso 1 1 calc R U . . .
C013 C 0.8449(2) 0.2649(4) 0.59253(10) 0.0232(8) Uani 1 1 d . . . . .
H01E H 0.840928 0.177316 0.592145 0.028 Uiso 1 1 calc R U . . .
C014 C 0.60183(18) -0.2281(3) 0.46420(10) 0.0203(7) Uani 1 1 d . . . . .
H01F H 0.611125 -0.183038 0.444068 0.024 Uiso 1 1 calc R U . . .
C015 C 0.63809(19) -0.3048(3) 0.52562(10) 0.0204(7) Uani 1 1 d . . . . .
H01G H 0.671854 -0.310361 0.547465 0.024 Uiso 1 1 calc R U . . .
C016 C 0.750000 0.0582(5) 0.500000 0.0134(9) Uani 1 2 d S T P . .
C017 C 0.9085(2) 0.3196(4) 0.59605(10) 0.0261(8) Uani 1 1 d . . . . .
H01H H 0.948051 0.269334 0.598476 0.031 Uiso 1 1 calc R U . . .
C018 C 0.71712(18) 0.2561(3) 0.50243(9) 0.0161(7) Uani 1 1 d . . . . .
C019 C 0.5750(2) -0.3629(3) 0.52287(11) 0.0244(8) Uani 1 1 d . . . . .
H01I H 0.565852 -0.409582 0.542722 0.029 Uiso 1 1 calc R U . . .
C01A C 0.5611(2) 0.9063(3) 0.63592(13) 0.0287(9) Uani 1 1 d . . . . .
H01J H 0.550743 0.989956 0.629282 0.034 Uiso 1 1 calc R U . . .
C01B C 0.8570(2) 0.5205(4) 0.59269(12) 0.0301(9) Uani 1 1 d . . . . .
H01K H 0.860920 0.608039 0.592367 0.036 Uiso 1 1 calc R U . . .
C01C C 0.9145(2) 0.4468(4) 0.59602(12) 0.0307(9) Uani 1 1 d . . . . .
H01L H 0.958102 0.483927 0.598289 0.037 Uiso 1 1 calc R U . . .
C01D C 0.7871(2) 0.3377(4) 0.58959(10) 0.0231(8) Uani 1 1 d . . . . .
H01M H 0.743573 0.300466 0.587430 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 C00M 2.205(3) . ?
Pb1 C00D 2.211(3) . ?
Pb1 C00A 2.263(3) . ?
Pb1 Cl03 2.6604(7) . ?
Pb1 Cl04 2.6618(8) . ?
Pb02 C00J 2.191(3) 2_656 ?
Pb02 C00J 2.191(3) . ?
Pb02 C016 2.243(5) . ?
Pb02 Cl05 2.6802(8) 2_656 ?
Pb02 Cl05 2.6802(8) . ?
N006 C00A 1.346(4) . ?
N006 C00C 1.398(4) . ?
N006 C00K 1.488(4) . ?
N007 C00A 1.344(4) . ?
N007 C00E 1.391(4) . ?
N007 C00N 1.492(4) . ?
C008 C009 1.377(5) . ?
C008 C00O 1.387(5) . ?
C008 H008 0.9500 . ?
C009 C00H 1.398(5) . ?
C009 H009 0.9500 . ?
C00C C00E 1.358(5) . ?
C00C C00S 1.494(5) . ?
N0 C016 1.348(4) . ?
N0 C018 1.396(4) . ?
N0 C012 1.489(4) . ?
C00D C00F 1.384(5) . ?
C00D C00I 1.389(5) . ?
C00E C00T 1.498(4) . ?
C00F C010 1.398(5) . ?
C00F H00F 0.9500 . ?
C00G C018 1.492(5) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00H C00M 1.385(5) . ?
C00H H00H 0.9500 . ?
C00I C00V 1.396(5) . ?
C00I H00I 0.9500 . ?
C00J C014 1.381(5) . ?
C00J C015 1.392(5) . ?
C00K C00P 1.516(5) . ?
C00K C00R 1.529(5) . ?
C00K H00K 1.0000 . ?
C00L C00M 1.390(5) . ?
C00L C00O 1.402(5) . ?
C00L H00L 0.9500 . ?
C00N C00U 1.517(5) . ?
C00N C00W 1.523(5) . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00P H00G 0.9800 . ?
C00Q C019 1.380(6) . ?
C00Q C011 1.383(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00J 0.9800 . ?
C00R H00M 0.9800 . ?
C00R H00P 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00U H00Z 0.9800 . ?
C00V C01A 1.390(6) . ?
C00V H010 0.9500 . ?
C00W H011 0.9800 . ?
C00W H012 0.9800 . ?
C00W H013 0.9800 . ?
C00X C012 1.522(5) . ?
C00X H014 0.9800 . ?
C00X H015 0.9800 . ?
C00X H016 0.9800 . ?
C00Y C012 1.515(5) . ?
C00Y H017 0.9800 . ?
C00Y H018 0.9800 . ?
C00Y H019 0.9800 . ?
C00Z C01D 1.388(6) . ?
C00Z C01B 1.390(6) . ?
C00Z H01A 0.9500 . ?
C010 C01A 1.383(6) . ?
C010 H01B 0.9500 . ?
C011 C014 1.390(5) . ?
C011 H01C 0.9500 . ?
C012 H01D 1.0000 . ?
C013 C01D 1.388(6) . ?
C013 C017 1.389(6) . ?
C013 H01E 0.9500 . ?
C014 H01F 0.9500 . ?
C015 C019 1.398(5) . ?
C015 H01G 0.9500 . ?
C017 C01C 1.381(6) . ?
C017 H01H 0.9500 . ?
C018 C018 1.371(7) 2_656 ?
C019 H01I 0.9500 . ?
C01A H01J 0.9500 . ?
C01B C01C 1.388(6) . ?
C01B H01K 0.9500 . ?
C01C H01L 0.9500 . ?
C01D H01M 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
C00M Pb1 C00D 128.95(12) . . ?
C00M Pb1 C00A 116.44(11) . . ?
C00D Pb1 C00A 114.61(12) . . ?
C00M Pb1 Cl03 92.70(9) . . ?
C00D Pb1 Cl03 92.42(9) . . ?
C00A Pb1 Cl03 84.54(8) . . ?
C00M Pb1 Cl04 92.06(9) . . ?
C00D Pb1 Cl04 91.18(9) . . ?
C00A Pb1 Cl04 85.73(8) . . ?
Cl03 Pb1 Cl04 170.26(2) . . ?
C00J Pb02 C00J 127.62(17) 2_656 . ?
C00J Pb02 C016 116.19(9) 2_656 . ?
C00J Pb02 C016 116.19(8) . . ?
C00J Pb02 Cl05 92.93(9) 2_656 2_656 ?
C00J Pb02 Cl05 92.78(9) . 2_656 ?
C016 Pb02 Cl05 83.519(19) . 2_656 ?
C00J Pb02 Cl05 92.78(9) 2_656 . ?
C00J Pb02 Cl05 92.93(9) . . ?
C016 Pb02 Cl05 83.519(19) . . ?
Cl05 Pb02 Cl05 167.04(4) 2_656 . ?
C00A N006 C00C 109.4(3) . . ?
C00A N006 C00K 123.4(3) . . ?
C00C N006 C00K 127.2(3) . . ?
C00A N007 C00E 109.6(3) . . ?
C00A N007 C00N 121.4(3) . . ?
C00E N007 C00N 128.7(3) . . ?
C009 C008 C00O 120.4(3) . . ?
C009 C008 H008 119.8 . . ?
C00O C008 H008 119.8 . . ?
C008 C009 C00H 120.4(3) . . ?
C008 C009 H009 119.8 . . ?
C00H C009 H009 119.8 . . ?
N007 C00A N006 107.3(3) . . ?
N007 C00A Pb1 126.9(2) . . ?
N006 C00A Pb1 125.7(2) . . ?
C00E C00C N006 106.6(3) . . ?
C00E C00C C00S 128.0(3) . . ?
N006 C00C C00S 125.3(3) . . ?
C016 N0 C018 109.9(3) . . ?
C016 N0 C012 121.7(3) . . ?
C018 N0 C012 128.4(3) . . ?
C00F C00D C00I 120.9(3) . . ?
C00F C00D Pb1 119.7(2) . . ?
C00I C00D Pb1 119.4(3) . . ?
C00C C00E N007 107.1(3) . . ?
C00C C00E C00T 127.1(3) . . ?
N007 C00E C00T 125.8(3) . . ?
C00D C00F C010 119.6(4) . . ?
C00D C00F H00F 120.2 . . ?
C010 C00F H00F 120.2 . . ?
C018 C00G H00A 109.5 . . ?
C018 C00G H00B 109.5 . . ?
H00A C00G H00B 109.5 . . ?
C018 C00G H00C 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C00M C00H C009 119.6(3) . . ?
C00M C00H H00H 120.2 . . ?
C009 C00H H00H 120.2 . . ?
C00D C00I C00V 119.1(4) . . ?
C00D C00I H00I 120.4 . . ?
C00V C00I H00I 120.4 . . ?
C014 C00J C015 121.1(3) . . ?
C014 C00J Pb02 119.7(3) . . ?
C015 C00J Pb02 119.2(3) . . ?
N006 C00K C00P 111.7(3) . . ?
N006 C00K C00R 111.1(3) . . ?
C00P C00K C00R 113.9(3) . . ?
N006 C00K H00K 106.6 . . ?
C00P C00K H00K 106.6 . . ?
C00R C00K H00K 106.6 . . ?
C00M C00L C00O 120.0(3) . . ?
C00M C00L H00L 120.0 . . ?
C00O C00L H00L 120.0 . . ?
C00H C00M C00L 120.1(3) . . ?
C00H C00M Pb1 120.6(2) . . ?
C00L C00M Pb1 119.2(2) . . ?
N007 C00N C00U 109.8(3) . . ?
N007 C00N C00W 113.1(3) . . ?
C00U C00N C00W 112.3(3) . . ?
N007 C00N H00N 107.1 . . ?
C00U C00N H00N 107.1 . . ?
C00W C00N H00N 107.1 . . ?
C008 C00O C00L 119.5(3) . . ?
C008 C00O H00O 120.3 . . ?
C00L C00O H00O 120.3 . . ?
C00K C00P H00D 109.5 . . ?
C00K C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
C00K C00P H00G 109.5 . . ?
H00D C00P H00G 109.5 . . ?
H00E C00P H00G 109.5 . . ?
C019 C00Q C011 120.8(3) . . ?
C019 C00Q H00Q 119.6 . . ?
C011 C00Q H00Q 119.6 . . ?
C00K C00R H00J 109.5 . . ?
C00K C00R H00M 109.5 . . ?
H00J C00R H00M 109.5 . . ?
C00K C00R H00P 109.5 . . ?
H00J C00R H00P 109.5 . . ?
H00M C00R H00P 109.5 . . ?
C00C C00S H00R 109.5 . . ?
C00C C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00C C00S H00T 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00E C00T H00U 109.5 . . ?
C00E C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00E C00T H00W 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00N C00U H00X 109.5 . . ?
C00N C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00N C00U H00Z 109.5 . . ?
H00X C00U H00Z 109.5 . . ?
H00Y C00U H00Z 109.5 . . ?
C01A C00V C00I 120.2(4) . . ?
C01A C00V H010 119.9 . . ?
C00I C00V H010 119.9 . . ?
C00N C00W H011 109.5 . . ?
C00N C00W H012 109.5 . . ?
H011 C00W H012 109.5 . . ?
C00N C00W H013 109.5 . . ?
H011 C00W H013 109.5 . . ?
H012 C00W H013 109.5 . . ?
C012 C00X H014 109.5 . . ?
C012 C00X H015 109.5 . . ?
H014 C00X H015 109.5 . . ?
C012 C00X H016 109.5 . . ?
H014 C00X H016 109.5 . . ?
H015 C00X H016 109.5 . . ?
C012 C00Y H017 109.5 . . ?
C012 C00Y H018 109.5 . . ?
H017 C00Y H018 109.5 . . ?
C012 C00Y H019 109.5 . . ?
H017 C00Y H019 109.5 . . ?
H018 C00Y H019 109.5 . . ?
C01D C00Z C01B 120.5(4) . . ?
C01D C00Z H01A 119.7 . . ?
C01B C00Z H01A 119.7 . . ?
C01A C010 C00F 119.9(4) . . ?
C01A C010 H01B 120.0 . . ?
C00F C010 H01B 120.0 . . ?
C00Q C011 C014 120.1(4) . . ?
C00Q C011 H01C 120.0 . . ?
C014 C011 H01C 120.0 . . ?
N0 C012 C00Y 111.5(3) . . ?
N0 C012 C00X 111.1(3) . . ?
C00Y C012 C00X 115.0(3) . . ?
N0 C012 H01D 106.2 . . ?
C00Y C012 H01D 106.2 . . ?
C00X C012 H01D 106.2 . . ?
C01D C013 C017 120.2(4) . . ?
C01D C013 H01E 119.9 . . ?
C017 C013 H01E 119.9 . . ?
C00J C014 C011 119.2(3) . . ?
C00J C014 H01F 120.4 . . ?
C011 C014 H01F 120.4 . . ?
C00J C015 C019 119.1(3) . . ?
C00J C015 H01G 120.4 . . ?
C019 C015 H01G 120.4 . . ?
N0 C016 N0 107.0(4) 2_656 . ?
N0 C016 Pb02 126.5(2) 2_656 . ?
N0 C016 Pb02 126.5(2) . . ?
C01C C017 C013 120.2(4) . . ?
C01C C017 H01H 119.9 . . ?
C013 C017 H01H 119.9 . . ?
C018 C018 N0 106.58(19) 2_656 . ?
C018 C018 C00G 127.8(2) 2_656 . ?
N0 C018 C00G 125.6(3) . . ?
C00Q C019 C015 119.6(4) . . ?
C00Q C019 H01I 120.2 . . ?
C015 C019 H01I 120.2 . . ?
C010 C01A C00V 120.2(3) . . ?
C010 C01A H01J 119.9 . . ?
C00V C01A H01J 119.9 . . ?
C01C C01B C00Z 119.6(4) . . ?
C01C C01B H01K 120.2 . . ?
C00Z C01B H01K 120.2 . . ?
C017 C01C C01B 120.1(4) . . ?
C017 C01C H01L 120.0 . . ?
C01B C01C H01L 120.0 . . ?
C013 C01D C00Z 119.4(4) . . ?
C013 C01D H01M 120.3 . . ?
C00Z C01D H01M 120.3 . . ?

_refine_diff_density_max         2.192
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_compound_9
_database_code_depnum_ccdc_archive 'CCDC 2193321'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C19 H22 N2 Pb'
_chemical_formula_sum            'C19 H22 N2 Pb'
_chemical_formula_weight         485.57

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'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   11.7933(3)
_cell_length_b                   15.7809(3)
_cell_length_c                   37.6134(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7000.2(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22815
_cell_measurement_theta_min      2.1530
_cell_measurement_theta_max      35.5580

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    9.639
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74240
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13342
_reflns_number_gt                9860
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0001P)²+39.0066P] 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         13342
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_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 0.87249(2) 0.50411(2) 0.72176(2) 0.01382(4) Uani 1 1 d . . . . .
Pb02 Pb 0.29207(2) 0.37241(2) 0.52072(2) 0.01499(4) Uani 1 1 d . . . . .
N003 N 0.6437(3) 0.3817(2) 0.73717(10) 0.0120(8) Uani 1 1 d . . . . .
N004 N 0.4618(4) 0.5238(2) 0.55582(11) 0.0162(9) Uani 1 1 d . . . . .
N005 N 0.6160(4) 0.4396(2) 0.68669(10) 0.0129(8) Uani 1 1 d . . . . .
N006 N 0.5703(4) 0.4171(3) 0.54777(12) 0.0164(9) Uani 1 1 d . . . . .
C007 C 0.4084(4) 0.1309(3) 0.57900(14) 0.0192(10) Uani 1 1 d . . . . .
H007 H 0.410459 0.112419 0.603020 0.023 Uiso 1 1 calc R U . . .
C008 C 0.5702(4) 0.5494(3) 0.56569(13) 0.0160(10) Uani 1 1 d . . . . .
C009 C 0.2212(5) 0.4275(3) 0.60384(12) 0.0165(10) Uani 1 1 d . . . . .
H009 H 0.292236 0.455738 0.604949 0.020 Uiso 1 1 calc R U . . .
C00A C 0.4441(4) 0.1059(3) 0.51743(15) 0.0200(11) Uani 1 1 d . . . . .
H00A H 0.472106 0.070763 0.498897 0.024 Uiso 1 1 calc R U . . .
C00B C 0.5467(4) 0.3437(3) 0.72316(13) 0.0148(9) Uani 1 1 d . . . . .
C00C C 0.5291(4) 0.3809(3) 0.69110(12) 0.0132(9) Uani 1 1 d . . . . .
C00D C 0.6903(5) 0.3591(3) 0.77162(13) 0.0190(11) Uani 1 1 d . . . . .
H00B H 0.708373 0.298503 0.771961 0.028 Uiso 1 1 calc R U . . .
H00C H 0.634522 0.371617 0.790212 0.028 Uiso 1 1 calc R U . . .
H00D H 0.759424 0.391981 0.775943 0.028 Uiso 1 1 calc R U . . .
C00E C 0.8569(4) 0.7014(3) 0.63334(13) 0.0184(10) Uani 1 1 d . . . . .
H00E H 0.895277 0.707525 0.611287 0.022 Uiso 1 1 calc R U . . .
C00F C 0.7219(4) 0.7517(3) 0.67572(13) 0.0157(10) Uani 1 1 d . . . . .
H00F H 0.666811 0.792283 0.682774 0.019 Uiso 1 1 calc R U . . .
C00G C 0.3641(4) 0.2106(3) 0.57092(12) 0.0148(9) Uani 1 1 d . . . . .
H00G H 0.337979 0.245998 0.589625 0.018 Uiso 1 1 calc R U . . .
C00H C 0.1924(4) 0.3817(3) 0.57328(11) 0.0130(9) Uani 1 1 d . . . . .
C00I C 0.7764(5) 0.7605(3) 0.64363(13) 0.0184(10) Uani 1 1 d . . . . .
H00I H 0.758977 0.806923 0.628536 0.022 Uiso 1 1 calc R U . . .
C00J C 0.4378(5) 0.3685(4) 0.66426(13) 0.0229(11) Uani 1 1 d . . . . .
H00H H 0.393603 0.420793 0.661971 0.034 Uiso 1 1 calc R U . . .
H00J H 0.387922 0.322280 0.671908 0.034 Uiso 1 1 calc R U . . .
H00K H 0.471764 0.354207 0.641253 0.034 Uiso 1 1 calc R U . . .
C00K C 0.6395(4) 0.4824(3) 0.56056(13) 0.0168(10) Uani 1 1 d . . . . .
C00L C 0.8815(5) 0.6326(3) 0.65551(13) 0.0184(10) Uani 1 1 d . . . . .
H00L H 0.936316 0.591995 0.648235 0.022 Uiso 1 1 calc R U . . .
C00M C 0.6300(5) 0.4892(3) 0.65443(12) 0.0212(11) Uani 1 1 d . . . . .
H00M H 0.646119 0.451233 0.634438 0.032 Uiso 1 1 calc R U . . .
H00N H 0.693057 0.528951 0.657469 0.032 Uiso 1 1 calc R U . . .
H00O H 0.560128 0.520830 0.649626 0.032 Uiso 1 1 calc R U . . .
C00N C 0.4861(5) 0.2747(3) 0.74183(14) 0.0184(10) Uani 1 1 d . . . . .
H00P H 0.421435 0.256194 0.727445 0.028 Uiso 1 1 calc R U . . .
H00Q H 0.458957 0.295378 0.764883 0.028 Uiso 1 1 calc R U . . .
H00R H 0.537841 0.226942 0.745542 0.028 Uiso 1 1 calc R U . . .
C00O C 0.9197(5) 0.6026(3) 0.79428(13) 0.0171(10) Uani 1 1 d . . . . .
H00S H 0.994684 0.589790 0.786787 0.021 Uiso 1 1 calc R U . . .
C00P C 0.7470(4) 0.6836(3) 0.69797(14) 0.0158(10) Uani 1 1 d . . . . .
H00T H 0.709140 0.678610 0.720167 0.019 Uiso 1 1 calc R U . . .
C00Q C 0.0144(5) 0.3434(3) 0.60242(15) 0.0216(11) Uani 1 1 d . . . . .
H00U H -0.055469 0.313480 0.601903 0.026 Uiso 1 1 calc R U . . .
C00R C 0.9040(5) 0.6521(3) 0.82458(13) 0.0200(11) Uani 1 1 d . . . . .
H00V H 0.967786 0.674009 0.836990 0.024 Uiso 1 1 calc R U . . .
C00S C 0.8289(4) 0.5714(3) 0.77470(12) 0.0139(9) Uani 1 1 d . . . . .
C00T C 0.8268(4) 0.6227(3) 0.68818(12) 0.0150(9) Uani 1 1 d . . . . .
C00U C 0.1472(5) 0.4323(3) 0.63264(13) 0.0229(12) Uani 1 1 d . . . . .
H00W H 0.167976 0.464338 0.653017 0.027 Uiso 1 1 calc R U . . .
C00V C 0.0445(5) 0.3911(3) 0.63188(14) 0.0230(12) Uani 1 1 d . . . . .
H00X H -0.005818 0.395420 0.651527 0.028 Uiso 1 1 calc R U . . .
C00W C 0.6147(5) 0.3331(3) 0.53883(16) 0.0246(12) Uani 1 1 d . . . . .
H00Y H 0.554160 0.298669 0.528333 0.037 Uiso 1 1 calc R U . . .
H00Z H 0.642735 0.305421 0.560442 0.037 Uiso 1 1 calc R U . . .
H010 H 0.676929 0.338912 0.521739 0.037 Uiso 1 1 calc R U . . .
C00X C 0.6874(4) 0.4405(3) 0.71499(11) 0.0122(9) Uani 1 1 d . . . . .
C00Y C 0.5946(5) 0.6366(3) 0.57895(14) 0.0223(11) Uani 1 1 d . . . . .
H011 H 0.579699 0.677712 0.560002 0.033 Uiso 1 1 calc R U . . .
H012 H 0.674256 0.640320 0.586178 0.033 Uiso 1 1 calc R U . . .
H013 H 0.545794 0.648976 0.599396 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.4493(5) 0.0785(3) 0.55236(16) 0.0211(11) Uani 1 1 d . . . . .
H014 H 0.480421 0.024583 0.557981 0.025 Uiso 1 1 calc R U . . .
C010 C 0.3981(4) 0.1848(3) 0.50940(14) 0.0166(10) Uani 1 1 d . . . . .
H01A H 0.394011 0.202254 0.485256 0.020 Uiso 1 1 calc R U . . .
C011 C 0.3575(4) 0.2392(3) 0.53592(13) 0.0154(10) Uani 1 1 d . . . . .
C012 C 0.0882(5) 0.3400(3) 0.57366(14) 0.0178(10) Uani 1 1 d . . . . .
H01B H 0.066766 0.307919 0.553384 0.021 Uiso 1 1 calc R U . . .
C013 C 0.7636(5) 0.4727(4) 0.56551(15) 0.0220(11) Uani 1 1 d . . . . .
H01C H 0.799551 0.461953 0.542453 0.033 Uiso 1 1 calc R U . . .
H01D H 0.778556 0.425073 0.581536 0.033 Uiso 1 1 calc R U . . .
H01E H 0.794787 0.524823 0.575803 0.033 Uiso 1 1 calc R U . . .
C014 C 0.7961(5) 0.6692(3) 0.83649(13) 0.0237(12) Uani 1 1 d . . . . .
H01F H 0.785345 0.702540 0.857234 0.028 Uiso 1 1 calc R U . . .
C015 C 0.7033(5) 0.6377(3) 0.81826(14) 0.0229(11) Uani 1 1 d . . . . .
H015 H 0.628820 0.648955 0.826662 0.027 Uiso 1 1 calc R U . . .
C016 C 0.3637(5) 0.5803(3) 0.55627(16) 0.0229(11) Uani 1 1 d . . . . .
H01G H 0.380447 0.631036 0.542194 0.034 Uiso 1 1 calc R U . . .
H01H H 0.346886 0.596743 0.580827 0.034 Uiso 1 1 calc R U . . .
H01I H 0.298076 0.550981 0.546080 0.034 Uiso 1 1 calc R U . . .
C017 C 0.7190(5) 0.5895(3) 0.78749(13) 0.0167(10) Uani 1 1 d . . . . .
H017 H 0.654842 0.568571 0.775006 0.020 Uiso 1 1 calc R U . . .
C018 C 0.4607(4) 0.4416(3) 0.54479(13) 0.0162(10) Uani 1 1 d . . . . .


_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 C00S 2.315(5) . ?
Pb01 C00T 2.321(5) . ?
Pb01 C00X 2.416(5) . ?
Pb02 C00H 2.305(4) . ?
Pb02 C011 2.311(5) . ?
Pb02 C018 2.443(5) . ?
N003 C00X 1.350(6) . ?
N003 C00B 1.395(6) . ?
N003 C00D 1.452(6) . ?
N004 C018 1.361(6) . ?
N004 C008 1.390(7) . ?
N004 C016 1.461(7) . ?
N005 C00X 1.357(6) . ?
N005 C00C 1.391(6) . ?
N005 C00M 1.453(6) . ?
N006 C018 1.354(7) . ?
N006 C00K 1.400(7) . ?
N006 C00W 1.465(6) . ?
C007 C00Z 1.387(7) . ?
C007 C00G 1.394(7) . ?
C007 H007 0.9500 . ?
C008 C00K 1.350(7) . ?
C008 C00Y 1.492(7) . ?
C009 C00U 1.393(7) . ?
C009 C00H 1.399(6) . ?
C009 H009 0.9500 . ?
C00A C00Z 1.384(8) . ?
C00A C010 1.392(7) . ?
C00A H00A 0.9500 . ?
C00B C00C 1.357(6) . ?
C00B C00N 1.479(7) . ?
C00C C00J 1.489(7) . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00D H00D 0.9800 . ?
C00E C00I 1.386(7) . ?
C00E C00L 1.399(7) . ?
C00E H00E 0.9500 . ?
C00F C00I 1.375(7) . ?
C00F C00P 1.394(7) . ?
C00F H00F 0.9500 . ?
C00G C011 1.394(7) . ?
C00G H00G 0.9500 . ?
C00H C012 1.393(7) . ?
C00I H00I 0.9500 . ?
C00J H00H 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K C013 1.484(7) . ?
C00L C00T 1.397(7) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00O C00S 1.390(7) . ?
C00O C00R 1.394(7) . ?
C00O H00S 0.9500 . ?
C00P C00T 1.395(7) . ?
C00P H00T 0.9500 . ?
C00Q C00V 1.386(8) . ?
C00Q C012 1.390(7) . ?
C00Q H00U 0.9500 . ?
C00R C014 1.376(8) . ?
C00R H00V 0.9500 . ?
C00S C017 1.411(7) . ?
C00U C00V 1.375(8) . ?
C00U H00W 0.9500 . ?
C00V H00X 0.9500 . ?
C00W H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00Y H011 0.9800 . ?
C00Y H012 0.9800 . ?
C00Y H013 0.9800 . ?
C00Z H014 0.9500 . ?
C010 C011 1.400(7) . ?
C010 H01A 0.9500 . ?
C012 H01B 0.9500 . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 C015 1.384(8) . ?
C014 H01F 0.9500 . ?
C015 C017 1.398(7) . ?
C015 H015 0.9500 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H017 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
C00S Pb01 C00T 92.68(16) . . ?
C00S Pb01 C00X 94.63(17) . . ?
C00T Pb01 C00X 93.90(16) . . ?
C00H Pb02 C011 90.93(16) . . ?
C00H Pb02 C018 93.96(17) . . ?
C011 Pb02 C018 92.47(17) . . ?
C00X N003 C00B 112.1(4) . . ?
C00X N003 C00D 125.1(4) . . ?
C00B N003 C00D 122.8(4) . . ?
C018 N004 C008 111.5(4) . . ?
C018 N004 C016 125.2(5) . . ?
C008 N004 C016 123.2(4) . . ?
C00X N005 C00C 111.7(4) . . ?
C00X N005 C00M 125.4(4) . . ?
C00C N005 C00M 122.8(4) . . ?
C018 N006 C00K 112.0(4) . . ?
C018 N006 C00W 125.5(5) . . ?
C00K N006 C00W 122.4(4) . . ?
C00Z C007 C00G 120.7(5) . . ?
C00Z C007 H007 119.6 . . ?
C00G C007 H007 119.6 . . ?
C00K C008 N004 106.9(4) . . ?
C00K C008 C00Y 130.8(5) . . ?
N004 C008 C00Y 122.3(5) . . ?
C00U C009 C00H 121.0(5) . . ?
C00U C009 H009 119.5 . . ?
C00H C009 H009 119.5 . . ?
C00Z C00A C010 120.2(5) . . ?
C00Z C00A H00A 119.9 . . ?
C010 C00A H00A 119.9 . . ?
C00C C00B N003 105.9(4) . . ?
C00C C00B C00N 131.8(5) . . ?
N003 C00B C00N 122.2(4) . . ?
C00B C00C N005 106.4(4) . . ?
C00B C00C C00J 131.0(5) . . ?
N005 C00C C00J 122.7(4) . . ?
N003 C00D H00B 109.5 . . ?
N003 C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
N003 C00D H00D 109.5 . . ?
H00B C00D H00D 109.5 . . ?
H00C C00D H00D 109.5 . . ?
C00I C00E C00L 119.9(5) . . ?
C00I C00E H00E 120.1 . . ?
C00L C00E H00E 120.1 . . ?
C00I C00F C00P 120.4(5) . . ?
C00I C00F H00F 119.8 . . ?
C00P C00F H00F 119.8 . . ?
C007 C00G C011 121.3(5) . . ?
C007 C00G H00G 119.4 . . ?
C011 C00G H00G 119.4 . . ?
C012 C00H C009 116.7(4) . . ?
C012 C00H Pb02 115.4(3) . . ?
C009 C00H Pb02 127.8(4) . . ?
C00F C00I C00E 119.9(5) . . ?
C00F C00I H00I 120.1 . . ?
C00E C00I H00I 120.1 . . ?
C00C C00J H00H 109.5 . . ?
C00C C00J H00J 109.5 . . ?
H00H C00J H00J 109.5 . . ?
C00C C00J H00K 109.5 . . ?
H00H C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C008 C00K N006 105.8(5) . . ?
C008 C00K C013 131.3(5) . . ?
N006 C00K C013 122.9(5) . . ?
C00T C00L C00E 121.0(5) . . ?
C00T C00L H00L 119.5 . . ?
C00E C00L H00L 119.5 . . ?
N005 C00M H00M 109.5 . . ?
N005 C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
N005 C00M H00O 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00B C00N H00P 109.5 . . ?
C00B C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
C00B C00N H00R 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00S C00O C00R 122.0(5) . . ?
C00S C00O H00S 119.0 . . ?
C00R C00O H00S 119.0 . . ?
C00F C00P C00T 121.1(5) . . ?
C00F C00P H00T 119.5 . . ?
C00T C00P H00T 119.5 . . ?
C00V C00Q C012 118.9(5) . . ?
C00V C00Q H00U 120.6 . . ?
C012 C00Q H00U 120.6 . . ?
C014 C00R C00O 119.9(5) . . ?
C014 C00R H00V 120.1 . . ?
C00O C00R H00V 120.1 . . ?
C00O C00S C017 117.1(5) . . ?
C00O C00S Pb01 116.6(4) . . ?
C017 C00S Pb01 126.2(4) . . ?
C00P C00T C00L 117.8(4) . . ?
C00P C00T Pb01 124.7(3) . . ?
C00L C00T Pb01 117.5(4) . . ?
C00V C00U C009 120.6(5) . . ?
C00V C00U H00W 119.7 . . ?
C009 C00U H00W 119.7 . . ?
C00U C00V C00Q 119.9(5) . . ?
C00U C00V H00X 120.0 . . ?
C00Q C00V H00X 120.0 . . ?
N006 C00W H00Y 109.5 . . ?
N006 C00W H00Z 109.5 . . ?
H00Y C00W H00Z 109.5 . . ?
N006 C00W H010 109.5 . . ?
H00Y C00W H010 109.5 . . ?
H00Z C00W H010 109.5 . . ?
N003 C00X N005 103.9(4) . . ?
N003 C00X Pb01 124.5(3) . . ?
N005 C00X Pb01 130.3(3) . . ?
C008 C00Y H011 109.5 . . ?
C008 C00Y H012 109.5 . . ?
H011 C00Y H012 109.5 . . ?
C008 C00Y H013 109.5 . . ?
H011 C00Y H013 109.5 . . ?
H012 C00Y H013 109.5 . . ?
C00A C00Z C007 118.9(5) . . ?
C00A C00Z H014 120.5 . . ?
C007 C00Z H014 120.5 . . ?
C00A C010 C011 121.8(5) . . ?
C00A C010 H01A 119.1 . . ?
C011 C010 H01A 119.1 . . ?
C00G C011 C010 117.1(4) . . ?
C00G C011 Pb02 123.2(4) . . ?
C010 C011 Pb02 119.7(4) . . ?
C00Q C012 C00H 122.8(5) . . ?
C00Q C012 H01B 118.6 . . ?
C00H C012 H01B 118.6 . . ?
C00K C013 H01C 109.5 . . ?
C00K C013 H01D 109.5 . . ?
H01C C013 H01D 109.5 . . ?
C00K C013 H01E 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00R C014 C015 120.0(5) . . ?
C00R C014 H01F 120.0 . . ?
C015 C014 H01F 120.0 . . ?
C014 C015 C017 120.0(5) . . ?
C014 C015 H015 120.0 . . ?
C017 C015 H015 120.0 . . ?
N004 C016 H01G 109.5 . . ?
N004 C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
N004 C016 H01I 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C015 C017 C00S 121.0(5) . . ?
C015 C017 H017 119.5 . . ?
C00S C017 H017 119.5 . . ?
N006 C018 N004 103.7(4) . . ?
N006 C018 Pb02 132.9(4) . . ?
N004 C018 Pb02 123.2(4) . . ?

_refine_diff_density_max         1.957
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.239

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2193323'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C20 H31 I2 N Pb'
_chemical_formula_sum            'C20 H31 I2 N Pb'
_chemical_formula_weight         746.45

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'
N N 0.0061 0.0033 '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'
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                   11.1728(2)
_cell_length_b                   10.33750(10)
_cell_length_c                   20.4224(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.0470(10)
_cell_angle_gamma                90
_cell_volume                     2315.06(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33873
_cell_measurement_theta_min      2.0120
_cell_measurement_theta_max      29.8100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    9.957
_shelx_estimated_absorpt_T_min   0.336
_shelx_estimated_absorpt_T_max   0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46993
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4725
_reflns_number_gt                4578
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0190P)²+1.7778P] 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         4725
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0342
_refine_ls_wR_factor_gt          0.0339
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_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 0.31384(2) 0.53728(2) 0.42439(2) 0.01375(3) Uani 1 1 d . . . . .
I002 I 0.27554(2) 0.67694(2) 0.29775(2) 0.01788(4) Uani 1 1 d . . . . .
I003 I 0.12086(2) 0.66794(2) 0.47787(2) 0.02072(4) Uani 1 1 d . . . . .
N004 N 0.21682(17) 0.24209(17) 0.40867(9) 0.0113(4) Uani 1 1 d . . . . .
C005 C 0.0628(2) 0.3387(2) 0.33348(11) 0.0145(5) Uani 1 1 d . . . . .
C006 C 0.3376(2) 0.2183(2) 0.44985(11) 0.0121(4) Uani 1 1 d . . . . .
C007 C 0.3527(2) 0.2184(2) 0.51968(11) 0.0134(4) Uani 1 1 d . . . . .
C008 C 0.4353(2) 0.1964(2) 0.41656(11) 0.0137(4) Uani 1 1 d . . . . .
C009 C 0.1272(2) 0.1299(2) 0.38771(11) 0.0145(5) Uani 1 1 d . . . . .
C00A C 0.4681(2) 0.1870(2) 0.55576(11) 0.0155(5) Uani 1 1 d . . . . .
H00A H 0.480812 0.184061 0.603085 0.019 Uiso 1 1 calc R U . . .
C00B C 0.5644(2) 0.1600(2) 0.52449(12) 0.0178(5) Uani 1 1 d . . . . .
H00B H 0.641402 0.136520 0.550204 0.021 Uiso 1 1 calc R U . . .
C00C C 0.2558(2) 0.2599(2) 0.55861(11) 0.0181(5) Uani 1 1 d . . . . .
H00C H 0.178850 0.278942 0.526094 0.022 Uiso 1 1 calc R U . . .
C00D C 0.0932(2) 0.3387(2) 0.26266(11) 0.0181(5) Uani 1 1 d . . . . .
H00D H 0.018544 0.323403 0.229611 0.027 Uiso 1 1 calc R U . . .
H00E H 0.152307 0.270014 0.259494 0.027 Uiso 1 1 calc R U . . .
H00F H 0.127996 0.422552 0.254038 0.027 Uiso 1 1 calc R U . . .
C00E C 0.1015(2) 0.0576(2) 0.44838(12) 0.0189(5) Uani 1 1 d . . . . .
H00G H 0.041607 -0.010910 0.433863 0.028 Uiso 1 1 calc R U . . .
H00H H 0.069023 0.117921 0.477617 0.028 Uiso 1 1 calc R U . . .
H00I H 0.177214 0.019090 0.472739 0.028 Uiso 1 1 calc R U . . .
C00F C -0.0286(2) 0.4460(2) 0.33793(12) 0.0193(5) Uani 1 1 d . . . . .
H00J H 0.004718 0.528845 0.326470 0.029 Uiso 1 1 calc R U . . .
H00K H -0.044291 0.450156 0.383474 0.029 Uiso 1 1 calc R U . . .
H00L H -0.104929 0.427988 0.306729 0.029 Uiso 1 1 calc R U . . .
C00G C 0.4277(2) 0.2084(2) 0.34150(11) 0.0165(5) Uani 1 1 d . . . . .
H00M H 0.340376 0.223037 0.320279 0.020 Uiso 1 1 calc R U . . .
C00H C 0.5488(2) 0.1672(2) 0.45601(12) 0.0165(5) Uani 1 1 d . . . . .
H00N H 0.616526 0.151987 0.435153 0.020 Uiso 1 1 calc R U . . .
C00I C 0.1825(2) 0.3537(2) 0.38278(10) 0.0126(4) Uani 1 1 d . . . . .
C00J C 0.2287(3) 0.1548(3) 0.60699(12) 0.0264(6) Uani 1 1 d . . . . .
H00O H 0.209845 0.073238 0.582760 0.040 Uiso 1 1 calc R U . . .
H00P H 0.158748 0.181235 0.626387 0.040 Uiso 1 1 calc R U . . .
H00Q H 0.300130 0.142961 0.642671 0.040 Uiso 1 1 calc R U . . .
C00K C 0.4718(2) 0.0859(2) 0.31070(12) 0.0220(5) Uani 1 1 d . . . . .
H00R H 0.455774 0.094207 0.261997 0.033 Uiso 1 1 calc R U . . .
H00S H 0.428143 0.010479 0.323321 0.033 Uiso 1 1 calc R U . . .
H00T H 0.559507 0.074979 0.327125 0.033 Uiso 1 1 calc R U . . .
C00L C 0.0160(2) 0.2057(2) 0.35182(11) 0.0156(5) Uani 1 1 d . . . . .
H00U H -0.043923 0.216519 0.381364 0.019 Uiso 1 1 calc R U . . .
H00V H -0.023915 0.159238 0.311068 0.019 Uiso 1 1 calc R U . . .
C00M C 0.5023(3) 0.3255(2) 0.32532(13) 0.0237(5) Uani 1 1 d . . . . .
H00W H 0.496348 0.331779 0.276923 0.036 Uiso 1 1 calc R U . . .
H00X H 0.587844 0.314547 0.346937 0.036 Uiso 1 1 calc R U . . .
H00Y H 0.470000 0.404744 0.341809 0.036 Uiso 1 1 calc R U . . .
C00N C 0.2962(3) 0.3834(3) 0.59818(13) 0.0264(6) Uani 1 1 d . . . . .
H00Z H 0.311383 0.451753 0.567534 0.040 Uiso 1 1 calc R U . . .
H010 H 0.371096 0.366229 0.630701 0.040 Uiso 1 1 calc R U . . .
H011 H 0.231853 0.411283 0.621625 0.040 Uiso 1 1 calc R U . . .
C00O C 0.1797(2) 0.0348(2) 0.34346(12) 0.0190(5) Uani 1 1 d . . . . .
H012 H 0.124073 -0.038692 0.332649 0.029 Uiso 1 1 calc R U . . .
H013 H 0.259209 0.003799 0.367135 0.029 Uiso 1 1 calc R U . . .
H014 H 0.189648 0.078311 0.302198 0.029 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 C00I 2.449(2) . ?
Pb01 I002 2.92095(17) . ?
Pb01 I003 2.92723(18) . ?
N004 C00I 1.296(3) . ?
N004 C006 1.468(3) . ?
N004 C009 1.538(3) . ?
C005 C00I 1.520(3) . ?
C005 C00F 1.521(3) . ?
C005 C00L 1.542(3) . ?
C005 C00D 1.548(3) . ?
C006 C007 1.404(3) . ?
C006 C008 1.410(3) . ?
C007 C00A 1.396(3) . ?
C007 C00C 1.522(3) . ?
C008 C00H 1.399(3) . ?
C008 C00G 1.524(3) . ?
C009 C00E 1.521(3) . ?
C009 C00O 1.526(3) . ?
C009 C00L 1.532(3) . ?
C00A C00B 1.380(3) . ?
C00A H00A 0.9500 . ?
C00B C00H 1.378(3) . ?
C00B H00B 0.9500 . ?
C00C C00N 1.532(3) . ?
C00C C00J 1.537(3) . ?
C00C H00C 1.0000 . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C00E H00G 0.9800 . ?
C00E H00H 0.9800 . ?
C00E H00I 0.9800 . ?
C00F H00J 0.9800 . ?
C00F H00K 0.9800 . ?
C00F H00L 0.9800 . ?
C00G C00K 1.536(3) . ?
C00G C00M 1.542(3) . ?
C00G H00M 1.0000 . ?
C00H H00N 0.9500 . ?
C00J H00O 0.9800 . ?
C00J H00P 0.9800 . ?
C00J H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 0.9800 . ?
C00K H00T 0.9800 . ?
C00L H00U 0.9900 . ?
C00L H00V 0.9900 . ?
C00M H00W 0.9800 . ?
C00M H00X 0.9800 . ?
C00M H00Y 0.9800 . ?
C00N H00Z 0.9800 . ?
C00N H010 0.9800 . ?
C00N H011 0.9800 . ?
C00O H012 0.9800 . ?
C00O H013 0.9800 . ?
C00O H014 0.9800 . ?

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
C00I Pb01 I002 95.71(5) . . ?
C00I Pb01 I003 92.96(5) . . ?
I002 Pb01 I003 96.253(5) . . ?
C00I N004 C006 123.39(18) . . ?
C00I N004 C009 115.59(18) . . ?
C006 N004 C009 120.74(17) . . ?
C00I C005 C00F 113.65(19) . . ?
C00I C005 C00L 103.06(17) . . ?
C00F C005 C00L 111.9(2) . . ?
C00I C005 C00D 107.23(19) . . ?
C00F C005 C00D 109.03(18) . . ?
C00L C005 C00D 111.83(19) . . ?
C007 C006 C008 122.5(2) . . ?
C007 C006 N004 120.0(2) . . ?
C008 C006 N004 117.52(19) . . ?
C00A C007 C006 117.1(2) . . ?
C00A C007 C00C 117.9(2) . . ?
C006 C007 C00C 124.9(2) . . ?
C00H C008 C006 117.2(2) . . ?
C00H C008 C00G 117.8(2) . . ?
C006 C008 C00G 124.9(2) . . ?
C00E C009 C00O 108.67(19) . . ?
C00E C009 C00L 112.2(2) . . ?
C00O C009 C00L 114.50(19) . . ?
C00E C009 N004 111.01(18) . . ?
C00O C009 N004 110.29(18) . . ?
C00L C009 N004 99.91(17) . . ?
C00B C00A C007 121.7(2) . . ?
C00B C00A H00A 119.1 . . ?
C007 C00A H00A 119.1 . . ?
C00H C00B C00A 120.1(2) . . ?
C00H C00B H00B 120.0 . . ?
C00A C00B H00B 120.0 . . ?
C007 C00C C00N 110.1(2) . . ?
C007 C00C C00J 112.6(2) . . ?
C00N C00C C00J 108.9(2) . . ?
C007 C00C H00C 108.4 . . ?
C00N C00C H00C 108.4 . . ?
C00J C00C H00C 108.4 . . ?
C005 C00D H00D 109.5 . . ?
C005 C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
C005 C00D H00F 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C009 C00E H00G 109.5 . . ?
C009 C00E H00H 109.5 . . ?
H00G C00E H00H 109.5 . . ?
C009 C00E H00I 109.5 . . ?
H00G C00E H00I 109.5 . . ?
H00H C00E H00I 109.5 . . ?
C005 C00F H00J 109.5 . . ?
C005 C00F H00K 109.5 . . ?
H00J C00F H00K 109.5 . . ?
C005 C00F H00L 109.5 . . ?
H00J C00F H00L 109.5 . . ?
H00K C00F H00L 109.5 . . ?
C008 C00G C00K 112.62(19) . . ?
C008 C00G C00M 110.56(19) . . ?
C00K C00G C00M 109.3(2) . . ?
C008 C00G H00M 108.1 . . ?
C00K C00G H00M 108.1 . . ?
C00M C00G H00M 108.1 . . ?
C00B C00H C008 121.4(2) . . ?
C00B C00H H00N 119.3 . . ?
C008 C00H H00N 119.3 . . ?
N004 C00I C005 109.47(19) . . ?
N004 C00I Pb01 115.93(15) . . ?
C005 C00I Pb01 134.55(15) . . ?
C00C C00J H00O 109.5 . . ?
C00C C00J H00P 109.5 . . ?
H00O C00J H00P 109.5 . . ?
C00C C00J H00Q 109.5 . . ?
H00O C00J H00Q 109.5 . . ?
H00P C00J H00Q 109.5 . . ?
C00G C00K H00R 109.5 . . ?
C00G C00K H00S 109.5 . . ?
H00R C00K H00S 109.5 . . ?
C00G C00K H00T 109.5 . . ?
H00R C00K H00T 109.5 . . ?
H00S C00K H00T 109.5 . . ?
C009 C00L C005 106.92(18) . . ?
C009 C00L H00U 110.3 . . ?
C005 C00L H00U 110.3 . . ?
C009 C00L H00V 110.3 . . ?
C005 C00L H00V 110.3 . . ?
H00U C00L H00V 108.6 . . ?
C00G C00M H00W 109.5 . . ?
C00G C00M H00X 109.5 . . ?
H00W C00M H00X 109.5 . . ?
C00G C00M H00Y 109.5 . . ?
H00W C00M H00Y 109.5 . . ?
H00X C00M H00Y 109.5 . . ?
C00C C00N H00Z 109.5 . . ?
C00C C00N H010 109.5 . . ?
H00Z C00N H010 109.5 . . ?
C00C C00N H011 109.5 . . ?
H00Z C00N H011 109.5 . . ?
H010 C00N H011 109.5 . . ?
C009 C00O H012 109.5 . . ?
C009 C00O H013 109.5 . . ?
H012 C00O H013 109.5 . . ?
C009 C00O H014 109.5 . . ?
H012 C00O H014 109.5 . . ?
H013 C00O H014 109.5 . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2193324'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-12 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         'C39 H46 Cl2 N2 Pb, 1.5(C6 H6)'
_chemical_formula_sum            'C48 H55 Cl2 N2 Pb'
_chemical_formula_weight         938.03

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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   10.3251(4)
_cell_length_b                   37.2721(10)
_cell_length_c                   12.1542(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.541(4)
_cell_angle_gamma                90
_cell_volume                     4254.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15747
_cell_measurement_theta_min      2.1120
_cell_measurement_theta_max      31.1330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    4.125
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_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, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27625
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.921
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             8594
_reflns_number_gt                7890
_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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+9.1700P] 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         8594
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.002
_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 0.20699(2) 0.56976(2) 0.68398(2) 0.01124(4) Uani 1 1 d . . . . .
C1 C 0.3918(4) 0.67312(9) 0.6192(3) 0.0167(7) Uani 1 1 d . . . . .
H1 H 0.399169 0.691217 0.567033 0.020 Uiso 1 1 calc R U . . .
Cl02 Cl 0.00047(9) 0.61476(2) 0.68033(7) 0.01471(17) Uani 1 1 d . . . . .
C2 C 0.1516(4) 0.65515(10) 0.9694(3) 0.0196(8) Uani 1 1 d . . . . .
H2A H 0.063730 0.668681 0.925287 0.029 Uiso 1 1 calc R U . . .
H2B H 0.188681 0.660966 1.055709 0.029 Uiso 1 1 calc R U . . .
H2C H 0.131482 0.629390 0.958022 0.029 Uiso 1 1 calc R U . . .
Cl03 Cl 0.43114(9) 0.53433(2) 0.69162(7) 0.01539(17) Uani 1 1 d . . . . .
C3 C 0.6532(4) 0.60393(10) 1.0766(3) 0.0166(7) Uani 1 1 d . . . . .
H3 H 0.740506 0.591177 1.113053 0.020 Uiso 1 1 calc R U . . .
N004 N 0.4130(3) 0.64206(7) 0.7794(2) 0.0119(6) Uani 1 1 d . . . . .
C4 C 0.2433(4) 0.55376(9) 0.8691(3) 0.0133(7) Uani 1 1 d . . . . .
C5 C 0.1301(4) 0.53545(10) 0.4289(3) 0.0178(8) Uani 1 1 d . . . . .
H5 H 0.230621 0.533239 0.458627 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4850(4) 0.59880(10) 0.4896(3) 0.0192(8) Uani 1 1 d . . . . .
H6 H 0.497082 0.596390 0.575304 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3312(4) 0.60944(9) 0.4131(3) 0.0138(7) Uani 1 1 d . . . . .
C00E C 0.3980(4) 0.53004(9) 1.0634(3) 0.0179(8) Uani 1 1 d . . . . .
H00E H 0.490005 0.522885 1.119777 0.022 Uiso 1 1 calc R U . . .
N9 N 0.3178(3) 0.64118(7) 0.5847(2) 0.0115(6) Uani 1 1 d . . . . .
C8 C 0.2495(4) 0.62949(9) 0.4588(3) 0.0124(7) Uani 1 1 d . . . . .
C00F C 0.2619(4) 0.66515(9) 0.9214(3) 0.0153(7) Uani 1 1 d . . . . .
H00F H 0.217874 0.661420 0.831822 0.018 Uiso 1 1 calc R U . . .
C00H C 0.4693(4) 0.63132(9) 0.9063(3) 0.0122(7) Uani 1 1 d . . . . .
C00I C 0.2834(4) 0.52817(10) 1.0953(3) 0.0195(8) Uani 1 1 d . . . . .
H00I H 0.296820 0.519274 1.172538 0.023 Uiso 1 1 calc R U . . .
C00J C -0.1295(4) 0.65488(10) 0.3935(3) 0.0205(8) Uani 1 1 d . . . . .
H00A H -0.176954 0.660294 0.306905 0.031 Uiso 1 1 calc R U . . .
H00B H -0.173916 0.668775 0.437031 0.031 Uiso 1 1 calc R U . . .
H00C H -0.138528 0.629210 0.406303 0.031 Uiso 1 1 calc R U . . .
C00K C -0.1642(4) 0.54098(10) 0.3442(3) 0.0212(8) Uani 1 1 d . . . . .
H00K H -0.264724 0.542333 0.315984 0.025 Uiso 1 1 calc R U . . .
C00L C 0.1490(4) 0.53937(9) 1.0137(3) 0.0185(8) Uani 1 1 d . . . . .
H00L H 0.070683 0.537940 1.035362 0.022 Uiso 1 1 calc R U . . .
C00M C 0.6795(4) 0.60250(10) 0.8777(3) 0.0170(7) Uani 1 1 d . . . . .
H00M H 0.608245 0.599959 0.791877 0.020 Uiso 1 1 calc R U . . .
C00N C -0.0773(4) 0.55330(10) 0.4596(3) 0.0175(7) Uani 1 1 d . . . . .
H00N H -0.117753 0.563467 0.509773 0.021 Uiso 1 1 calc R U . . .
C00O C 0.3786(4) 0.54233(9) 0.9496(3) 0.0128(7) Uani 1 1 d . . . . .
H00O H 0.456233 0.542938 0.926821 0.015 Uiso 1 1 calc R U . . .
C00P C 0.1094(4) 0.64117(9) 0.3900(3) 0.0146(7) Uani 1 1 d . . . . .
C00Q C 0.7592(4) 0.56696(11) 0.9161(3) 0.0242(8) Uani 1 1 d . . . . .
H00D H 0.694793 0.548598 0.922607 0.036 Uiso 1 1 calc R U . . .
H00G H 0.840164 0.569942 0.994698 0.036 Uiso 1 1 calc R U . . .
H00H H 0.793736 0.559541 0.855711 0.036 Uiso 1 1 calc R U . . .
C00R C 0.0494(4) 0.63071(10) 0.2683(3) 0.0178(8) Uani 1 1 d . . . . .
H00R H -0.045625 0.637569 0.218016 0.021 Uiso 1 1 calc R U . . .
C00S C 0.2642(4) 0.60023(10) 0.2904(3) 0.0175(8) Uani 1 1 d . . . . .
H00S H 0.314765 0.586607 0.254999 0.021 Uiso 1 1 calc R U . . .
C00T C 0.4516(4) 0.67363(9) 0.7416(3) 0.0167(7) Uani 1 1 d . . . . .
H00T H 0.509116 0.692174 0.791847 0.020 Uiso 1 1 calc R U . . .
C00U C 0.1288(4) 0.55267(9) 0.9006(3) 0.0141(7) Uani 1 1 d . . . . .
H00U H 0.037701 0.560889 0.845720 0.017 Uiso 1 1 calc R U . . .
C00V C -0.1051(4) 0.52680(10) 0.2703(3) 0.0210(8) Uani 1 1 d . . . . .
H00V H -0.165001 0.519267 0.190519 0.025 Uiso 1 1 calc R U . . .
C00W C 0.0278(4) 0.66478(9) 0.4407(3) 0.0165(7) Uani 1 1 d . . . . .
H00W H 0.071202 0.661788 0.530560 0.020 Uiso 1 1 calc R U . . .
C00X C 0.0690(4) 0.55050(9) 0.5001(3) 0.0137(7) Uani 1 1 d . . . . .
C00Y C 0.0420(4) 0.52356(10) 0.3127(3) 0.0218(8) Uani 1 1 d . . . . .
H00Y H 0.082496 0.513273 0.262686 0.026 Uiso 1 1 calc R U . . .
C00Z C 0.5267(4) 0.56292(11) 0.4516(3) 0.0256(9) Uani 1 1 d . . . . .
H00J H 0.456540 0.544577 0.446808 0.038 Uiso 1 1 calc R U . . .
H00P H 0.620923 0.555665 0.511438 0.038 Uiso 1 1 calc R U . . .
H00Q H 0.529289 0.565586 0.372350 0.038 Uiso 1 1 calc R U . . .
C010 C 0.5865(4) 0.62844(11) 0.4855(3) 0.0254(9) Uani 1 1 d . . . . .
H01A H 0.576104 0.631482 0.402196 0.038 Uiso 1 1 calc R U . . .
H01B H 0.684868 0.621700 0.537385 0.038 Uiso 1 1 calc R U . . .
H01C H 0.563118 0.651021 0.514430 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3295(3) 0.62183(9) 0.6829(3) 0.0109(7) Uani 1 1 d . . . . .
C011 C 0.4556(4) 0.63286(9) 1.0970(3) 0.0173(8) Uani 1 1 d . . . . .
H011 H 0.408873 0.639504 1.146723 0.021 Uiso 1 1 calc R U . . .
C012 C 0.3962(4) 0.64245(9) 0.9748(3) 0.0128(7) Uani 1 1 d . . . . .
C013 C 0.5994(4) 0.61237(9) 0.9536(3) 0.0170(8) Uani 1 1 d . . . . .
C014 C 0.5819(4) 0.61378(10) 1.1462(3) 0.0185(8) Uani 1 1 d . . . . .
H014 H 0.620215 0.607334 1.229257 0.022 Uiso 1 1 calc R U . . .
C015 C 0.7831(4) 0.63241(11) 0.8821(3) 0.0235(8) Uani 1 1 d . . . . .
H01D H 0.830047 0.626173 0.829178 0.035 Uiso 1 1 calc R U . . .
H01E H 0.854999 0.635237 0.965231 0.035 Uiso 1 1 calc R U . . .
H01F H 0.730731 0.654954 0.854607 0.035 Uiso 1 1 calc R U . . .
C016 C 0.0423(4) 0.70434(10) 0.4129(3) 0.0246(9) Uani 1 1 d . . . . .
H01G H 0.000924 0.707954 0.325145 0.037 Uiso 1 1 calc R U . . .
H01H H 0.143179 0.711004 0.447204 0.037 Uiso 1 1 calc R U . . .
H01I H -0.008113 0.719351 0.448710 0.037 Uiso 1 1 calc R U . . .
C017 C 0.1254(4) 0.61066(9) 0.2200(3) 0.0192(8) Uani 1 1 d . . . . .
H017 H 0.081914 0.603906 0.137145 0.023 Uiso 1 1 calc R U . . .
C018 C 0.6731(5) 0.73148(13) 1.1351(4) 0.0402(11) Uani 1 1 d . . . . .
H018 H 0.632229 0.718665 1.180474 0.048 Uiso 1 1 calc R U . . .
C019 C 0.2998(4) 0.70509(10) 0.9457(3) 0.0235(8) Uani 1 1 d . . . . .
H01J H 0.364318 0.711988 0.908762 0.035 Uiso 1 1 calc R U . . .
H01K H 0.346496 0.709253 1.033152 0.035 Uiso 1 1 calc R U . . .
H01L H 0.212697 0.719510 0.910731 0.035 Uiso 1 1 calc R U . . .
C01A C 0.7325(5) 0.71320(12) 1.0691(4) 0.0382(11) Uani 1 1 d . . . . .
H01M H 0.730201 0.687720 1.067543 0.046 Uiso 1 1 calc R U . . .
C01B C 0.7194(10) 0.750000 0.6818(7) 0.063(2) Uani 1 2 d S T P . .
H01N H 0.627936 0.750000 0.682912 0.076 Uiso 1 2 calc R U P . .
C01C C 0.7950(6) 0.73118(13) 1.0055(4) 0.0461(13) Uani 1 1 d . . . . .
H01O H 0.837860 0.718301 0.961894 0.055 Uiso 1 1 calc R U . . .
C01D C 0.4764(7) 0.73038(16) 0.3613(4) 0.0595(16) Uani 1 1 d . . . . .
H01P H 0.561124 0.717148 0.404648 0.071 Uiso 1 1 calc R U . . .
C01E C 0.9828(8) 0.750000 0.6785(5) 0.053(2) Uani 1 2 d S T P . .
H01Q H 1.074244 0.750000 0.677454 0.064 Uiso 1 2 calc R U P . .
C01F C 0.9124(7) 0.78241(13) 0.6793(4) 0.0500(16) Uani 1 1 d . . . . .
H01R H 0.955540 0.804875 0.678708 0.060 Uiso 1 1 calc R U . . .
C01G C 0.7825(7) 0.78085(16) 0.6810(4) 0.0561(17) Uani 1 1 d . . . . .
H01S H 0.734851 0.802611 0.681637 0.067 Uiso 1 1 calc R U . . .
C01H C 0.2294(7) 0.73180(15) 0.2312(5) 0.0526(14) Uani 1 1 d . . . . .
H01T H 0.144282 0.719091 0.184988 0.063 Uiso 1 1 calc R U . . .
C01I C 0.3505(6) 0.71355(13) 0.2969(4) 0.0434(13) Uani 1 1 d . . . . .
H01U H 0.347331 0.688081 0.298079 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 C4 2.204(3) . ?
Pb01 C00X 2.212(3) . ?
Pb01 C10 2.320(3) . ?
Pb01 Cl03 2.6324(9) . ?
Pb01 Cl02 2.6987(8) . ?
C1 C00T 1.353(5) . ?
C1 N9 1.382(4) . ?
C1 H1 0.9500 . ?
C2 C00F 1.526(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C014 1.382(5) . ?
C3 C013 1.397(5) . ?
C3 H3 0.9500 . ?
N004 C10 1.359(4) . ?
N004 C00T 1.381(4) . ?
N004 C00H 1.460(4) . ?
C4 C00U 1.387(5) . ?
C4 C00O 1.398(5) . ?
C5 C00X 1.384(5) . ?
C5 C00Y 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.523(5) . ?
C6 C00Z 1.534(5) . ?
C6 C010 1.537(5) . ?
C6 H6 1.0000 . ?
C7 C00S 1.401(5) . ?
C7 C8 1.402(5) . ?
C00E C00I 1.391(6) . ?
C00E C00O 1.391(5) . ?
C00E H00E 0.9500 . ?
N9 C10 1.356(4) . ?
N9 C8 1.461(4) . ?
C8 C00P 1.406(5) . ?
C00F C012 1.521(5) . ?
C00F C019 1.536(5) . ?
C00F H00F 1.0000 . ?
C00H C012 1.398(5) . ?
C00H C013 1.412(5) . ?
C00I C00L 1.393(5) . ?
C00I H00I 0.9500 . ?
C00J C00W 1.526(5) . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00C 0.9800 . ?
C00K C00V 1.383(6) . ?
C00K C00N 1.392(5) . ?
C00K H00K 0.9500 . ?
C00L C00U 1.394(5) . ?
C00L H00L 0.9500 . ?
C00M C013 1.519(5) . ?
C00M C00Q 1.527(5) . ?
C00M C015 1.531(5) . ?
C00M H00M 1.0000 . ?
C00N C00X 1.385(5) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00R 1.401(5) . ?
C00P C00W 1.515(5) . ?
C00Q H00D 0.9800 . ?
C00Q H00G 0.9800 . ?
C00Q H00H 0.9800 . ?
C00R C017 1.379(5) . ?
C00R H00R 0.9500 . ?
C00S C017 1.385(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00Y 1.392(6) . ?
C00V H00V 0.9500 . ?
C00W C016 1.534(5) . ?
C00W H00W 1.0000 . ?
C00Y H00Y 0.9500 . ?
C00Z H00J 0.9800 . ?
C00Z H00P 0.9800 . ?
C00Z H00Q 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C014 1.384(5) . ?
C011 C012 1.397(5) . ?
C011 H011 0.9500 . ?
C014 H014 0.9500 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H017 0.9500 . ?
C018 C01A 1.377(7) . ?
C018 C018 1.381(10) 4_575 ?
C018 H018 0.9500 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C01A C01C 1.369(7) . ?
C01A H01M 0.9500 . ?
C01B C01G 1.324(8) . ?
C01B C01G 1.324(8) 4_575 ?
C01B H01N 0.9500 . ?
C01C C01C 1.403(10) 4_575 ?
C01C H01O 0.9500 . ?
C01D C01I 1.361(8) . ?
C01D C01D 1.463(12) 4_575 ?
C01D H01P 0.9500 . ?
C01E C01F 1.412(7) . ?
C01E C01F 1.412(7) 4_575 ?
C01E H01Q 0.9500 . ?
C01F C01G 1.351(9) . ?
C01F H01R 0.9500 . ?
C01G H01S 0.9500 . ?
C01H C01I 1.354(7) . ?
C01H C01H 1.356(11) 4_575 ?
C01H H01T 0.9500 . ?
C01I H01U 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
C4 Pb01 C00X 135.12(13) . . ?
C4 Pb01 C10 111.72(12) . . ?
C00X Pb01 C10 112.94(12) . . ?
C4 Pb01 Cl03 93.08(10) . . ?
C00X Pb01 Cl03 93.48(10) . . ?
C10 Pb01 Cl03 86.92(8) . . ?
C4 Pb01 Cl02 89.04(9) . . ?
C00X Pb01 Cl02 90.70(10) . . ?
C10 Pb01 Cl02 84.78(8) . . ?
Cl03 Pb01 Cl02 171.63(3) . . ?
C00T C1 N9 106.7(3) . . ?
C00T C1 H1 126.6 . . ?
N9 C1 H1 126.6 . . ?
C00F C2 H2A 109.5 . . ?
C00F C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C00F C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C014 C3 C013 121.2(3) . . ?
C014 C3 H3 119.4 . . ?
C013 C3 H3 119.4 . . ?
C10 N004 C00T 110.7(3) . . ?
C10 N004 C00H 126.2(3) . . ?
C00T N004 C00H 122.8(3) . . ?
C00U C4 C00O 121.1(3) . . ?
C00U C4 Pb01 119.1(2) . . ?
C00O C4 Pb01 119.6(2) . . ?
C00X C5 C00Y 119.1(4) . . ?
C00X C5 H5 120.5 . . ?
C00Y C5 H5 120.5 . . ?
C7 C6 C00Z 113.3(3) . . ?
C7 C6 C010 110.2(3) . . ?
C00Z C6 C010 109.7(3) . . ?
C7 C6 H6 107.8 . . ?
C00Z C6 H6 107.8 . . ?
C010 C6 H6 107.8 . . ?
C00S C7 C8 116.1(3) . . ?
C00S C7 C6 121.0(3) . . ?
C8 C7 C6 122.9(3) . . ?
C00I C00E C00O 120.4(3) . . ?
C00I C00E H00E 119.8 . . ?
C00O C00E H00E 119.8 . . ?
C10 N9 C1 110.8(3) . . ?
C10 N9 C8 126.3(3) . . ?
C1 N9 C8 122.7(3) . . ?
C7 C8 C00P 124.7(3) . . ?
C7 C8 N9 117.8(3) . . ?
C00P C8 N9 117.4(3) . . ?
C012 C00F C2 113.2(3) . . ?
C012 C00F C019 110.0(3) . . ?
C2 C00F C019 109.5(3) . . ?
C012 C00F H00F 108.0 . . ?
C2 C00F H00F 108.0 . . ?
C019 C00F H00F 108.0 . . ?
C012 C00H C013 124.3(3) . . ?
C012 C00H N004 118.1(3) . . ?
C013 C00H N004 117.4(3) . . ?
C00E C00I C00L 119.9(3) . . ?
C00E C00I H00I 120.1 . . ?
C00L C00I H00I 120.1 . . ?
C00W C00J H00A 109.5 . . ?
C00W C00J H00B 109.5 . . ?
H00A C00J H00B 109.5 . . ?
C00W C00J H00C 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
C00V C00K C00N 120.5(4) . . ?
C00V C00K H00K 119.8 . . ?
C00N C00K H00K 119.8 . . ?
C00I C00L C00U 120.4(3) . . ?
C00I C00L H00L 119.8 . . ?
C00U C00L H00L 119.8 . . ?
C013 C00M C00Q 112.6(3) . . ?
C013 C00M C015 110.6(3) . . ?
C00Q C00M C015 109.9(3) . . ?
C013 C00M H00M 107.8 . . ?
C00Q C00M H00M 107.8 . . ?
C015 C00M H00M 107.8 . . ?
C00X C00N C00K 119.0(4) . . ?
C00X C00N H00N 120.5 . . ?
C00K C00N H00N 120.5 . . ?
C00E C00O C4 119.0(3) . . ?
C00E C00O H00O 120.5 . . ?
C4 C00O H00O 120.5 . . ?
C00R C00P C8 115.9(3) . . ?
C00R C00P C00W 120.9(3) . . ?
C8 C00P C00W 123.1(3) . . ?
C00M C00Q H00D 109.5 . . ?
C00M C00Q H00G 109.5 . . ?
H00D C00Q H00G 109.5 . . ?
C00M C00Q H00H 109.5 . . ?
H00D C00Q H00H 109.5 . . ?
H00G C00Q H00H 109.5 . . ?
C017 C00R C00P 121.3(3) . . ?
C017 C00R H00R 119.3 . . ?
C00P C00R H00R 119.3 . . ?
C017 C00S C7 121.0(3) . . ?
C017 C00S H00S 119.5 . . ?
C7 C00S H00S 119.5 . . ?
C1 C00T N004 106.9(3) . . ?
C1 C00T H00T 126.5 . . ?
N004 C00T H00T 126.5 . . ?
C4 C00U C00L 119.2(3) . . ?
C4 C00U H00U 120.4 . . ?
C00L C00U H00U 120.4 . . ?
C00K C00V C00Y 120.0(3) . . ?
C00K C00V H00V 120.0 . . ?
C00Y C00V H00V 120.0 . . ?
C00P C00W C00J 113.0(3) . . ?
C00P C00W C016 110.4(3) . . ?
C00J C00W C016 109.6(3) . . ?
C00P C00W H00W 107.9 . . ?
C00J C00W H00W 107.9 . . ?
C016 C00W H00W 107.9 . . ?
C5 C00X C00N 121.4(3) . . ?
C5 C00X Pb01 119.6(3) . . ?
C00N C00X Pb01 119.0(3) . . ?
C00V C00Y C5 120.0(4) . . ?
C00V C00Y H00Y 120.0 . . ?
C5 C00Y H00Y 120.0 . . ?
C6 C00Z H00J 109.5 . . ?
C6 C00Z H00P 109.5 . . ?
H00J C00Z H00P 109.5 . . ?
C6 C00Z H00Q 109.5 . . ?
H00J C00Z H00Q 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
C6 C010 H01A 109.5 . . ?
C6 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C6 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N9 C10 N004 104.9(3) . . ?
N9 C10 Pb01 126.9(2) . . ?
N004 C10 Pb01 127.7(2) . . ?
C014 C011 C012 120.6(3) . . ?
C014 C011 H011 119.7 . . ?
C012 C011 H011 119.7 . . ?
C011 C012 C00H 116.7(3) . . ?
C011 C012 C00F 121.0(3) . . ?
C00H C012 C00F 122.2(3) . . ?
C3 C013 C00H 115.9(3) . . ?
C3 C013 C00M 121.4(3) . . ?
C00H C013 C00M 122.7(3) . . ?
C3 C014 C011 121.2(3) . . ?
C3 C014 H014 119.4 . . ?
C011 C014 H014 119.4 . . ?
C00M C015 H01D 109.5 . . ?
C00M C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
C00M C015 H01F 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00W C016 H01G 109.5 . . ?
C00W C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
C00W C016 H01I 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00R C017 C00S 121.0(3) . . ?
C00R C017 H017 119.5 . . ?
C00S C017 H017 119.5 . . ?
C01A C018 C018 119.7(3) . 4_575 ?
C01A C018 H018 120.2 . . ?
C018 C018 H018 120.2 4_575 . ?
C00F C019 H01J 109.5 . . ?
C00F C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
C00F C019 H01L 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C01C C01A C018 121.0(4) . . ?
C01C C01A H01M 119.5 . . ?
C018 C01A H01M 119.5 . . ?
C01G C01B C01G 120.6(9) . 4_575 ?
C01G C01B H01N 119.7 . . ?
C01G C01B H01N 119.7 4_575 . ?
C01A C01C C01C 119.3(3) . 4_575 ?
C01A C01C H01O 120.4 . . ?
C01C C01C H01O 120.4 4_575 . ?
C01I C01D C01D 117.4(3) . 4_575 ?
C01I C01D H01P 121.3 . . ?
C01D C01D H01P 121.3 4_575 . ?
C01F C01E C01F 117.7(7) . 4_575 ?
C01F C01E H01Q 121.2 . . ?
C01F C01E H01Q 121.2 4_575 . ?
C01G C01F C01E 118.7(5) . . ?
C01G C01F H01R 120.6 . . ?
C01E C01F H01R 120.6 . . ?
C01B C01G C01F 122.1(6) . . ?
C01B C01G H01S 118.9 . . ?
C01F C01G H01S 118.9 . . ?
C01I C01H C01H 120.2(3) . 4_575 ?
C01I C01H H01T 119.9 . . ?
C01H C01H H01T 119.9 4_575 . ?
C01H C01I C01D 122.3(5) . . ?
C01H C01I H01U 118.8 . . ?
C01D C01I H01U 118.8 . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.094

