# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_JQ94FFMI
_database_code_depnum_ccdc_archive 'CCDC 1915555'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Pb2'
_chemical_formula_sum            'C48 H52 Pb2'
_chemical_formula_weight         1043.27

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'
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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   10.0988(11)
_cell_length_b                   22.633(2)
_cell_length_c                   8.7512(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.263(2)
_cell_angle_gamma                90
_cell_volume                     1974.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    8.549
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4210
_exptl_absorpt_correction_T_max  0.5464
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7728
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2325
_reflns_number_gt                2221
_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       'Apex3 (2017.3) (Bruker, 2017)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0163P)²+11.7978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2325
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_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 0.01433(2) 0.500000 0.68930(2) 0.02145(6) Uani 1 2 d S T P . .
H1 H 0.000000 0.443(3) 0.500000 0.032 Uiso 1 2 d S U P . .
C1 C 0.2430(4) 0.500000 0.7072(5) 0.0129(8) Uani 1 2 d S T P . .
C2 C 0.3136(3) 0.55346(12) 0.7109(3) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.4506(3) 0.55308(13) 0.7071(4) 0.0162(6) Uani 1 1 d . . . . .
H3 H 0.497772 0.589428 0.707721 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5196(4) 0.500000 0.7025(5) 0.0170(8) Uani 1 2 d S T P . .
H4 H 0.612697 0.500001 0.696312 0.020 Uiso 1 2 calc R U P . .
C5 C 0.2429(3) 0.61099(12) 0.7280(3) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.2103(3) 0.62648(13) 0.8729(3) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.1456(3) 0.68004(13) 0.8895(4) 0.0175(6) Uani 1 1 d . . . . .
H7 H 0.124388 0.690377 0.987972 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1113(3) 0.71870(13) 0.7659(4) 0.0161(6) Uani 1 1 d . . . . .
C9 C 0.1471(3) 0.70320(13) 0.6241(3) 0.0159(6) Uani 1 1 d . . . . .
H9 H 0.126888 0.729650 0.539205 0.019 Uiso 1 1 calc R U . . .
C10 C 0.2117(3) 0.65000(13) 0.6025(3) 0.0152(6) Uani 1 1 d . . . . .
C11 C 0.2454(4) 0.58673(15) 1.0122(4) 0.0257(7) Uani 1 1 d . . . . .
H11A H 0.241071 0.609369 1.106698 0.038 Uiso 1 1 calc R U . . .
H11B H 0.336373 0.571188 1.015273 0.038 Uiso 1 1 calc R U . . .
H11C H 0.181550 0.553856 1.004906 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0361(3) 0.77523(14) 0.7852(4) 0.0221(7) Uani 1 1 d . . . . .
H12A H -0.053968 0.765707 0.806221 0.033 Uiso 1 1 calc R U . . .
H12B H 0.028798 0.798670 0.690112 0.033 Uiso 1 1 calc R U . . .
H12C H 0.084545 0.797951 0.871952 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2460(4) 0.63556(14) 0.4456(4) 0.0248(7) Uani 1 1 d . . . . .
H13A H 0.197515 0.662397 0.368197 0.037 Uiso 1 1 calc R U . . .
H13B H 0.220008 0.594698 0.418531 0.037 Uiso 1 1 calc R U . . .
H13C H 0.342779 0.640198 0.447837 0.037 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 C1 2.289(4) . ?
Pb1 Pb1 3.2791(5) 5_566 ?
Pb1 H1 2.08(4) . ?
C1 C2 1.402(3) . ?
C1 C2 1.402(3) 6_565 ?
C2 C3 1.390(4) . ?
C2 C5 1.504(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C10 1.405(4) . ?
C5 C6 1.405(4) . ?
C6 C7 1.396(4) . ?
C6 C11 1.511(4) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C12 1.511(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C13 1.505(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 Pb1 Pb1 89.61(10) . 5_566 ?
C1 Pb1 H1 89.69(8) . . ?
Pb1 Pb1 H1 38.1(13) 5_566 . ?
C2 C1 C2 119.3(4) . 6_565 ?
C2 C1 Pb1 120.35(19) . . ?
C2 C1 Pb1 120.35(19) 6_565 . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C5 119.9(3) . . ?
C1 C2 C5 120.1(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C3 119.2(4) . 6_565 ?
C3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 6_565 . ?
C10 C5 C6 119.5(3) . . ?
C10 C5 C2 121.1(3) . . ?
C6 C5 C2 119.3(3) . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 C11 119.1(3) . . ?
C5 C6 C11 121.4(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C12 120.8(3) . . ?
C9 C8 C12 121.4(3) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 C13 119.4(3) . . ?
C5 C10 C13 121.4(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C2 C1 C2 C3 4.5(6) 6_565 . . . ?
Pb1 C1 C2 C3 -174.0(2) . . . . ?
C2 C1 C2 C5 -172.0(2) 6_565 . . . ?
Pb1 C1 C2 C5 9.5(4) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C5 C2 C3 C4 175.4(3) . . . . ?
C2 C3 C4 C3 -2.2(6) . . . 6_565 ?
C3 C2 C5 C10 76.5(4) . . . . ?
C1 C2 C5 C10 -107.0(4) . . . . ?
C3 C2 C5 C6 -102.0(3) . . . . ?
C1 C2 C5 C6 74.5(4) . . . . ?
C10 C5 C6 C7 0.9(4) . . . . ?
C2 C5 C6 C7 179.5(3) . . . . ?
C10 C5 C6 C11 -178.2(3) . . . . ?
C2 C5 C6 C11 0.3(4) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C11 C6 C7 C8 179.6(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C6 C7 C8 C12 177.4(3) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C12 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C5 -0.6(5) . . . . ?
C8 C9 C10 C13 179.2(3) . . . . ?
C6 C5 C10 C9 -0.9(4) . . . . ?
C2 C5 C10 C9 -179.4(3) . . . . ?
C6 C5 C10 C13 179.4(3) . . . . ?
C2 C5 C10 C13 0.8(4) . . . . ?

_refine_diff_density_max         2.014
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.117


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_JQ97FFMI
_database_code_depnum_ccdc_archive 'CCDC 1915556'
loop_
_audit_author_name
_audit_author_address
'James Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H76 Pb2, 4(C7 H8)'
_chemical_formula_sum            'C88 H108 Pb2'
_chemical_formula_weight         1580.12

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'
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                   11.9074(15)
_cell_length_b                   13.2780(17)
_cell_length_c                   13.7294(18)
_cell_angle_alpha                110.8199(14)
_cell_angle_beta                 103.3533(16)
_cell_angle_gamma                102.2870(15)
_cell_volume                     1867.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    4.545
_shelx_estimated_absorpt_T_min   0.232
_shelx_estimated_absorpt_T_max   0.519
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2691
_exptl_absorpt_correction_T_max  0.3931
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22485
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11379
_reflns_number_gt                10955
_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       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0131P)²+0.6821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11379
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0139
_refine_ls_wR_factor_ref         0.0341
_refine_ls_wR_factor_gt          0.0338
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Pb1 Pb 0.38299(2) 0.38316(2) 0.43383(2) 0.01390(2) Uani 0.984 1 d . . P A 1
Pb1B Pb 0.4196(5) 0.4154(5) 0.4860(6) 0.0305(8) Uani 0.016 1 d . . P A 2
H1 H 0.468(2) 0.5243(19) 0.5824(18) 0.043(6) Uiso 1 1 d . . . . .
C1 C 0.48691(10) 0.27717(10) 0.49506(9) 0.0114(2) Uani 1 1 d . . . . .
C2 C 0.54598(10) 0.21464(10) 0.43073(9) 0.0112(2) Uani 1 1 d . . . . .
C3 C 0.59866(11) 0.14186(10) 0.46320(10) 0.0134(2) Uani 1 1 d . . . . .
H3 H 0.638494 0.099933 0.419419 0.016 Uiso 1 1 calc R U . . .
C4 C 0.59316(11) 0.13040(10) 0.55914(10) 0.0146(2) Uani 1 1 d . . . . .
H4 H 0.631416 0.082918 0.582177 0.018 Uiso 1 1 calc R U . . .
C5 C 0.53117(11) 0.18907(11) 0.62097(10) 0.0144(2) Uani 1 1 d . . . . .
H5 H 0.525511 0.179956 0.685425 0.017 Uiso 1 1 calc R U . . .
C6 C 0.47712(10) 0.26129(10) 0.58919(9) 0.0118(2) Uani 1 1 d . . . . .
C7 C 0.55070(11) 0.21985(10) 0.32423(10) 0.0119(2) Uani 1 1 d . . . . .
C8 C 0.44930(11) 0.15431(10) 0.22606(10) 0.0136(2) Uani 1 1 d . . . . .
C9 C 0.45970(12) 0.15306(11) 0.12605(10) 0.0170(2) Uani 1 1 d . . . . .
H9 H 0.392225 0.109260 0.059524 0.020 Uiso 1 1 calc R U . . .
C10 C 0.56742(12) 0.21508(12) 0.12319(11) 0.0182(2) Uani 1 1 d . . . . .
H10 H 0.573907 0.211990 0.054582 0.022 Uiso 1 1 calc R U . . .
C11 C 0.66590(12) 0.28170(11) 0.22006(11) 0.0164(2) Uani 1 1 d . . . . .
H11 H 0.738653 0.325178 0.217345 0.020 Uiso 1 1 calc R U . . .
C12 C 0.65911(11) 0.28547(10) 0.32169(10) 0.0130(2) Uani 1 1 d . . . . .
C13 C 0.33261(11) 0.07950(11) 0.22574(10) 0.0163(2) Uani 1 1 d . . . . .
H13 H 0.332168 0.107516 0.303528 0.020 Uiso 1 1 calc R U . . .
C14 C 0.21668(12) 0.08523(14) 0.15412(13) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.218771 0.164704 0.178280 0.039 Uiso 1 1 calc R U . . .
H14B H 0.144974 0.040715 0.161780 0.039 Uiso 1 1 calc R U . . .
H14C H 0.212185 0.053939 0.076508 0.039 Uiso 1 1 calc R U . . .
C15 C 0.33243(14) -0.04410(12) 0.18867(13) 0.0256(3) Uani 1 1 d . . . . .
H15A H 0.335269 -0.073161 0.113229 0.038 Uiso 1 1 calc R U . . .
H15B H 0.257979 -0.091135 0.190343 0.038 Uiso 1 1 calc R U . . .
H15C H 0.403917 -0.046912 0.238762 0.038 Uiso 1 1 calc R U . . .
C16 C 0.76821(11) 0.35783(11) 0.42694(10) 0.0157(2) Uani 1 1 d . . . . .
H16 H 0.738173 0.370453 0.491179 0.019 Uiso 1 1 calc R U . . .
C17 C 0.82899(12) 0.47487(11) 0.43268(12) 0.0202(3) Uani 1 1 d . . . . .
H17A H 0.870737 0.465707 0.377925 0.030 Uiso 1 1 calc R U . . .
H17B H 0.888385 0.523641 0.506865 0.030 Uiso 1 1 calc R U . . .
H17C H 0.766677 0.510029 0.416919 0.030 Uiso 1 1 calc R U . . .
C18 C 0.86303(12) 0.29658(12) 0.43879(12) 0.0223(3) Uani 1 1 d . . . . .
H18A H 0.824218 0.222569 0.436684 0.033 Uiso 1 1 calc R U . . .
H18B H 0.929592 0.343014 0.509406 0.033 Uiso 1 1 calc R U . . .
H18C H 0.895743 0.285095 0.377838 0.033 Uiso 1 1 calc R U . . .
C19 C 0.40106(11) 0.31507(11) 0.65109(10) 0.0138(2) Uani 1 1 d . . . . .
C20 C 0.45593(12) 0.41747(11) 0.74845(10) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.38167(14) 0.46507(12) 0.80329(12) 0.0220(3) Uani 1 1 d . . . . .
H21 H 0.417571 0.534114 0.868866 0.026 Uiso 1 1 calc R U . . .
C22 C 0.25626(15) 0.41271(13) 0.76310(13) 0.0252(3) Uani 1 1 d . . . . .
H22 H 0.206905 0.446234 0.801016 0.030 Uiso 1 1 calc R U . . .
C23 C 0.20274(13) 0.31188(13) 0.66801(12) 0.0230(3) Uani 1 1 d . . . . .
H23 H 0.116798 0.276401 0.641538 0.028 Uiso 1 1 calc R U . . .
C24 C 0.27348(12) 0.26145(12) 0.61031(11) 0.0169(2) Uani 1 1 d . . . . .
C25 C 0.59364(13) 0.47492(11) 0.79449(11) 0.0192(2) Uani 1 1 d . . . . .
H25 H 0.626039 0.448832 0.732147 0.023 Uiso 1 1 calc R U . . .
C26 C 0.63086(15) 0.60494(12) 0.84258(12) 0.0267(3) Uani 1 1 d . . . . .
H26A H 0.584804 0.627425 0.789512 0.040 Uiso 1 1 calc R U . . .
H26B H 0.718386 0.636796 0.857279 0.040 Uiso 1 1 calc R U . . .
H26C H 0.613219 0.633865 0.911735 0.040 Uiso 1 1 calc R U . . .
C27 C 0.65315(15) 0.43865(14) 0.88248(13) 0.0288(3) Uani 1 1 d . . . . .
H27A H 0.620559 0.460572 0.943423 0.043 Uiso 1 1 calc R U . . .
H27B H 0.741664 0.476353 0.910775 0.043 Uiso 1 1 calc R U . . .
H27C H 0.635225 0.355871 0.849410 0.043 Uiso 1 1 calc R U . . .
C28 C 0.21284(12) 0.14772(13) 0.50908(11) 0.0205(3) Uani 1 1 d . . . . .
H28 H 0.273392 0.134803 0.470177 0.025 Uiso 1 1 calc R U . . .
C29 C 0.09942(14) 0.14481(16) 0.42664(14) 0.0337(4) Uani 1 1 d . . . . .
H29A H 0.036266 0.152619 0.460964 0.051 Uiso 1 1 calc R U . . .
H29B H 0.068594 0.072229 0.360585 0.051 Uiso 1 1 calc R U . . .
H29C H 0.120847 0.207721 0.405648 0.051 Uiso 1 1 calc R U . . .
C30 C 0.18178(15) 0.05063(13) 0.54433(13) 0.0270(3) Uani 1 1 d . . . . .
H30A H 0.256348 0.050766 0.593095 0.040 Uiso 1 1 calc R U . . .
H30B H 0.145843 -0.022375 0.478599 0.040 Uiso 1 1 calc R U . . .
H30C H 0.123332 0.061509 0.583807 0.040 Uiso 1 1 calc R U . . .
C31 C 0.18398(13) 0.14747(13) 0.86135(11) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.29863(14) 0.19529(13) 0.85825(11) 0.0224(3) Uani 1 1 d . . . . .
H32 H 0.323941 0.272394 0.868856 0.027 Uiso 1 1 calc R U . . .
C33 C 0.37617(13) 0.13110(13) 0.83977(11) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.454251 0.164885 0.838408 0.026 Uiso 1 1 calc R U . . .
C34 C 0.34052(14) 0.01809(13) 0.82329(11) 0.0226(3) Uani 1 1 d . . . . .
H34 H 0.393521 -0.025672 0.810222 0.027 Uiso 1 1 calc R U . . .
C35 C 0.22660(14) -0.03024(13) 0.82612(12) 0.0243(3) Uani 1 1 d . . . . .
H35 H 0.201212 -0.107607 0.814673 0.029 Uiso 1 1 calc R U . . .
C36 C 0.14959(13) 0.03419(13) 0.84565(12) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.072209 0.000505 0.848345 0.029 Uiso 1 1 calc R U . . .
C37 C 0.09895(18) 0.21634(18) 0.88043(16) 0.0397(4) Uani 1 1 d . . . . .
H37A H 0.142896 0.296559 0.902492 0.060 Uiso 1 1 calc R U . . .
H37B H 0.068883 0.209169 0.939144 0.060 Uiso 1 1 calc R U . . .
H37C H 0.029848 0.188015 0.812051 0.060 Uiso 1 1 calc R U . . .
C38 C 0.94944(13) 0.49403(13) 0.80151(12) 0.0232(3) Uani 1 1 d . . . . .
C39 C 0.91429(14) 0.56477(15) 0.75450(13) 0.0285(3) Uani 1 1 d . . . . .
H39 H 0.847630 0.532639 0.687208 0.034 Uiso 1 1 calc R U . . .
C40 C 0.97496(16) 0.68113(15) 0.80431(14) 0.0310(3) Uani 1 1 d . . . . .
H40 H 0.949637 0.727853 0.771002 0.037 Uiso 1 1 calc R U . . .
C41 C 1.07238(16) 0.72954(15) 0.90245(14) 0.0306(3) Uani 1 1 d . . . . .
H41 H 1.114064 0.809250 0.936596 0.037 Uiso 1 1 calc R U . . .
C42 C 1.10848(14) 0.66039(15) 0.95043(13) 0.0286(3) Uani 1 1 d . . . . .
H42 H 1.175127 0.692967 1.017777 0.034 Uiso 1 1 calc R U . . .
C43 C 1.04780(13) 0.54419(14) 0.90056(12) 0.0246(3) Uani 1 1 d . . . . .
H43 H 1.073434 0.497827 0.934205 0.030 Uiso 1 1 calc R U . . .
C44 C 0.88461(16) 0.36767(15) 0.74703(15) 0.0340(4) Uani 1 1 d . . . . .
H44A H 0.801911 0.351353 0.698872 0.051 Uiso 1 1 calc R U . . .
H44B H 0.880141 0.340062 0.803870 0.051 Uiso 1 1 calc R U . . .
H44C H 0.929518 0.329234 0.702845 0.051 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 C1 2.3066(12) . ?
Pb1 Pb1 3.2662(3) 2_666 ?
Pb1 H1 2.05(2) . ?
Pb1B C1 2.183(4) . ?
Pb1B Pb1B 2.466(11) 2_666 ?
Pb1B H1 1.45(2) . ?
C1 C2 1.4065(16) . ?
C1 C6 1.4075(16) . ?
C2 C3 1.4004(17) . ?
C2 C7 1.5015(16) . ?
C3 C4 1.3930(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3915(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3980(17) . ?
C5 H5 0.9500 . ?
C6 C19 1.5006(16) . ?
C7 C12 1.4108(16) . ?
C7 C8 1.4138(16) . ?
C8 C9 1.4016(17) . ?
C8 C13 1.5245(17) . ?
C9 C10 1.3862(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3886(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4000(17) . ?
C11 H11 0.9500 . ?
C12 C16 1.5210(17) . ?
C13 C14 1.5326(19) . ?
C13 C15 1.535(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5339(18) . ?
C16 C18 1.5372(19) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4102(18) . ?
C19 C24 1.4113(18) . ?
C20 C21 1.3984(18) . ?
C20 C25 1.5219(19) . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3988(18) . ?
C23 H23 0.9500 . ?
C24 C28 1.5211(19) . ?
C25 C26 1.530(2) . ?
C25 C27 1.535(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.532(2) . ?
C28 C30 1.535(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.394(2) . ?
C31 C32 1.395(2) . ?
C31 C37 1.509(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.395(2) . ?
C38 C43 1.398(2) . ?
C38 C44 1.503(2) . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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 Pb1 Pb1 93.44(3) . 2_666 ?
C1 Pb1 H1 92.2(6) . . ?
Pb1 Pb1 H1 37.0(6) 2_666 . ?
C1 Pb1B Pb1B 113.6(3) . 2_666 ?
C1 Pb1B H1 118.6(9) . . ?
Pb1B Pb1B H1 54.1(9) 2_666 . ?
C2 C1 C6 118.87(11) . . ?
C2 C1 Pb1B 130.59(16) . . ?
C6 C1 Pb1B 110.18(17) . . ?
C2 C1 Pb1 120.53(8) . . ?
C6 C1 Pb1 119.98(8) . . ?
C3 C2 C1 120.14(11) . . ?
C3 C2 C7 118.04(10) . . ?
C1 C2 C7 121.78(10) . . ?
C4 C3 C2 120.58(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.46(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.67(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.17(11) . . ?
C5 C6 C19 119.58(10) . . ?
C1 C6 C19 120.10(10) . . ?
C12 C7 C8 120.36(11) . . ?
C12 C7 C2 119.54(10) . . ?
C8 C7 C2 120.00(10) . . ?
C9 C8 C7 118.89(11) . . ?
C9 C8 C13 119.54(11) . . ?
C7 C8 C13 121.45(11) . . ?
C10 C9 C8 120.68(12) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.37(12) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.70(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 118.96(11) . . ?
C11 C12 C16 120.11(11) . . ?
C7 C12 C16 120.93(11) . . ?
C8 C13 C14 113.02(11) . . ?
C8 C13 C15 110.09(11) . . ?
C14 C13 C15 110.55(11) . . ?
C8 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.14(11) . . ?
C12 C16 C18 111.34(11) . . ?
C17 C16 C18 109.75(11) . . ?
C12 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.43(11) . . ?
C20 C19 C6 120.67(11) . . ?
C24 C19 C6 118.90(11) . . ?
C21 C20 C19 118.84(13) . . ?
C21 C20 C25 120.22(12) . . ?
C19 C20 C25 120.94(11) . . ?
C22 C21 C20 120.79(13) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.26(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.87(13) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.80(13) . . ?
C23 C24 C28 119.69(12) . . ?
C19 C24 C28 121.43(11) . . ?
C20 C25 C26 112.87(12) . . ?
C20 C25 C27 110.83(12) . . ?
C26 C25 C27 109.77(12) . . ?
C20 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C29 113.19(13) . . ?
C24 C28 C30 110.28(11) . . ?
C29 C28 C30 110.66(12) . . ?
C24 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.33(13) . . ?
C36 C31 C37 120.81(15) . . ?
C32 C31 C37 120.86(15) . . ?
C33 C32 C31 120.57(14) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.59(14) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.26(13) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.17(14) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.08(14) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.90(15) . . ?
C39 C38 C44 121.23(14) . . ?
C43 C38 C44 120.87(15) . . ?
C40 C39 C38 121.14(15) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 120.27(15) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.34(16) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.31(15) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C38 121.04(15) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 C1 C2 C3 -2.82(17) . . . . ?
Pb1B C1 C2 C3 169.6(2) . . . . ?
Pb1 C1 C2 C3 -173.77(8) . . . . ?
C6 C1 C2 C7 174.83(10) . . . . ?
Pb1B C1 C2 C7 -12.7(3) . . . . ?
Pb1 C1 C2 C7 3.88(15) . . . . ?
C1 C2 C3 C4 0.07(18) . . . . ?
C7 C2 C3 C4 -177.67(11) . . . . ?
C2 C3 C4 C5 2.14(18) . . . . ?
C3 C4 C5 C6 -1.56(18) . . . . ?
C4 C5 C6 C1 -1.23(18) . . . . ?
C4 C5 C6 C19 174.36(11) . . . . ?
C2 C1 C6 C5 3.40(17) . . . . ?
Pb1B C1 C6 C5 -170.5(2) . . . . ?
Pb1 C1 C6 C5 174.40(9) . . . . ?
C2 C1 C6 C19 -172.17(11) . . . . ?
Pb1B C1 C6 C19 13.9(2) . . . . ?
Pb1 C1 C6 C19 -1.17(15) . . . . ?
C3 C2 C7 C12 -79.31(14) . . . . ?
C1 C2 C7 C12 102.99(14) . . . . ?
C3 C2 C7 C8 97.19(14) . . . . ?
C1 C2 C7 C8 -80.51(15) . . . . ?
C12 C7 C8 C9 1.88(18) . . . . ?
C2 C7 C8 C9 -174.60(11) . . . . ?
C12 C7 C8 C13 177.89(11) . . . . ?
C2 C7 C8 C13 1.42(17) . . . . ?
C7 C8 C9 C10 -0.08(19) . . . . ?
C13 C8 C9 C10 -176.17(12) . . . . ?
C8 C9 C10 C11 -1.6(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 C7 0.39(19) . . . . ?
C10 C11 C12 C16 179.34(12) . . . . ?
C8 C7 C12 C11 -2.03(18) . . . . ?
C2 C7 C12 C11 174.46(11) . . . . ?
C8 C7 C12 C16 179.03(11) . . . . ?
C2 C7 C12 C16 -4.47(17) . . . . ?
C9 C8 C13 C14 -45.43(16) . . . . ?
C7 C8 C13 C14 138.58(13) . . . . ?
C9 C8 C13 C15 78.73(15) . . . . ?
C7 C8 C13 C15 -97.25(14) . . . . ?
C11 C12 C16 C17 42.85(16) . . . . ?
C7 C12 C16 C17 -138.23(12) . . . . ?
C11 C12 C16 C18 -80.57(15) . . . . ?
C7 C12 C16 C18 98.35(14) . . . . ?
C5 C6 C19 C20 85.19(15) . . . . ?
C1 C6 C19 C20 -99.22(14) . . . . ?
C5 C6 C19 C24 -94.77(14) . . . . ?
C1 C6 C19 C24 80.82(15) . . . . ?
C24 C19 C20 C21 -0.38(18) . . . . ?
C6 C19 C20 C21 179.66(11) . . . . ?
C24 C19 C20 C25 178.81(12) . . . . ?
C6 C19 C20 C25 -1.15(18) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C25 C20 C21 C22 -179.06(13) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C22 C23 C24 C28 177.13(13) . . . . ?
C20 C19 C24 C23 0.18(18) . . . . ?
C6 C19 C24 C23 -179.85(12) . . . . ?
C20 C19 C24 C28 -176.63(12) . . . . ?
C6 C19 C24 C28 3.34(18) . . . . ?
C21 C20 C25 C26 -38.81(17) . . . . ?
C19 C20 C25 C26 142.01(12) . . . . ?
C21 C20 C25 C27 84.78(15) . . . . ?
C19 C20 C25 C27 -94.40(14) . . . . ?
C23 C24 C28 C29 48.85(17) . . . . ?
C19 C24 C28 C29 -134.37(13) . . . . ?
C23 C24 C28 C30 -75.72(16) . . . . ?
C19 C24 C28 C30 101.06(14) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
C37 C31 C32 C33 -179.49(14) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 C35 C36 C31 0.8(2) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C37 C31 C36 C35 178.86(14) . . . . ?
C43 C38 C39 C40 0.0(2) . . . . ?
C44 C38 C39 C40 -179.36(15) . . . . ?
C38 C39 C40 C41 0.0(2) . . . . ?
C39 C40 C41 C42 -0.1(2) . . . . ?
C40 C41 C42 C43 0.1(2) . . . . ?
C41 C42 C43 C38 0.0(2) . . . . ?
C39 C38 C43 C42 0.0(2) . . . . ?
C44 C38 C43 C42 179.37(14) . . . . ?

_refine_diff_density_max         1.270
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.061


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive
