# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1055380'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H7 Cl3 N Pb'
_chemical_formula_sum            'C3 H7 Cl3 I0 N O0 Pb'
_chemical_formula_weight         370.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2
_symmetry_space_group_name_hall  'P 4nw 2abw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.4482(8)
_cell_length_b                   10.4482(8)
_cell_length_c                   14.7573(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1611.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2099
_cell_measurement_theta_min      2.3880
_cell_measurement_theta_max      27.4256

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    21.846
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2186
_exptl_absorpt_correction_T_max  0.2186
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Ultrax-Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10636
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.49
_reflns_number_total             1481
_reflns_number_gt                1441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Siemens SHELXTLTM 5'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0091(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         1481
_refine_ls_number_parameters     76
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.48287(3) 1.24656(4) -0.36327(2) 0.01552(16) Uani 1 1 d . . .
Cl3 Cl 0.2339(3) 1.2789(3) -0.29535(19) 0.0395(7) Uani 1 1 d . . .
Cl1 Cl 0.5424(3) 1.4576(3) -0.2500 0.0381(10) Uani 1 2 d S . .
Cl2 Cl 0.4325(3) 1.4325(3) -0.5000 0.0433(12) Uani 1 2 d S . .
Cl4 Cl 0.5052(3) 1.0829(3) -0.20450(18) 0.0339(7) Uani 1 1 d . . .
C2 C 0.2171(17) 1.6140(19) -0.2242(9) 0.081(7) Uani 1 1 d . . .
H2A H 0.1309 1.5832 -0.2128 0.098 Uiso 1 1 calc R . .
H2B H 0.2756 1.5468 -0.2057 0.098 Uiso 1 1 calc R . .
C3 C 0.2317(14) 1.6335(11) -0.3239(7) 0.038(3) Uani 1 1 d . . .
H3A H 0.2905 1.5718 -0.3498 0.046 Uiso 1 1 calc R . .
H3B H 0.1499 1.6271 -0.3547 0.046 Uiso 1 1 calc R . .
C1 C 0.1331(13) 1.8099(13) -0.2094(9) 0.051(4) Uani 1 1 d D . .
H1A H 0.0560 1.7629 -0.2248 0.061 Uiso 1 1 calc R . .
H1B H 0.1115 1.8755 -0.1655 0.061 Uiso 1 1 calc R . .
N1 N 0.2379(10) 1.7174(11) -0.1705(7) 0.058(4) Uani 1 1 d D . .
H4A H 0.2191 1.6976 -0.1120 0.069 Uiso 1 1 calc R . .


_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 Cl3 2.808(3) . ?
Pb1 Cl1 2.8358(19) . ?
Pb1 Cl2 2.8498(18) . ?
Pb1 Cl4 2.910(3) . ?
Pb1 Cl4 2.940(3) 3_654 ?
Pb1 Cl3 2.961(3) 6_574 ?
Cl3 Pb1 2.961(3) 6_474 ?
Cl1 Pb1 2.8358(19) 8_774 ?
Cl2 Pb1 2.8498(18) 7_464 ?
Cl4 Pb1 2.940(3) 4_465 ?
C2 N1 1.357(17) . ?
C2 C3 1.494(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.447(15) 8_774 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 C1 1.46(2) 8_774 ?
C1 N1 1.569(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 C3 1.447(15) 8_774 ?
N1 H4A 0.9100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pb1 Cl1 84.23(9) . . ?
Cl3 Pb1 Cl2 89.97(8) . . ?
Cl1 Pb1 Cl2 85.87(9) . . ?
Cl3 Pb1 Cl4 81.80(9) . . ?
Cl1 Pb1 Cl4 87.98(7) . . ?
Cl2 Pb1 Cl4 170.19(6) . . ?
Cl3 Pb1 Cl4 92.87(9) . 3_654 ?
Cl1 Pb1 Cl4 171.12(6) . 3_654 ?
Cl2 Pb1 Cl4 102.55(9) . 3_654 ?
Cl4 Pb1 Cl4 83.30(8) . 3_654 ?
Cl3 Pb1 Cl3 173.65(4) . 6_574 ?
Cl1 Pb1 Cl3 98.27(8) . 6_574 ?
Cl2 Pb1 Cl3 84.40(8) . 6_574 ?
Cl4 Pb1 Cl3 104.06(9) . 6_574 ?
Cl4 Pb1 Cl3 85.50(9) 3_654 6_574 ?
Pb1 Cl3 Pb1 130.33(10) . 6_474 ?
Pb1 Cl1 Pb1 133.53(17) . 8_774 ?
Pb1 Cl2 Pb1 138.87(19) . 7_464 ?
Pb1 Cl4 Pb1 125.07(11) . 4_465 ?
N1 C2 C3 116.7(14) . . ?
N1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
N1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N1 C3 C2 102.8(10) 8_774 . ?
N1 C3 H3A 111.2 8_774 . ?
C2 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 8_774 . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C1 C1 N1 105.4(7) 8_774 . ?
C1 C1 H1A 110.7 8_774 . ?
N1 C1 H1A 110.7 . . ?
C1 C1 H1B 110.7 8_774 . ?
N1 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C2 N1 C3 114.1(12) . 8_774 ?
C2 N1 C1 99.5(12) . . ?
C3 N1 C1 113.6(12) 8_774 . ?
C2 N1 H4A 109.7 . . ?
C3 N1 H4A 109.7 8_774 . ?
C1 N1 H4A 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.236
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1055381'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl59 Pb21, 8(C10 H22 N2), H3O'
_chemical_formula_sum            'C80 H180 Cl59 N16 O2 Pb21'
_chemical_formula_weight         7840.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2016(13)
_cell_length_b                   15.9211(11)
_cell_length_c                   26.4092(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.811(6)
_cell_angle_gamma                90.00
_cell_volume                     8910.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26123
_cell_measurement_theta_min      2.0038
_cell_measurement_theta_max      27.4584

_exptl_crystal_description       pillar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7026
_exptl_absorpt_coefficient_mu    20.680
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku MM007-Saturn 724+'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65120
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16413
_reflns_number_gt                14000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Siemens SHELXTLTM 5'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+1358.4718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16413
_refine_ls_number_parameters     763
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2311
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb11 Pb 0.75809(5) -0.01124(6) 0.33176(4) 0.0220(2) Uani 1 1 d . . .
Pb2 Pb 0.75213(5) 0.34839(6) 0.31126(4) 0.0206(2) Uani 1 1 d . . .
Pb3 Pb 0.76542(5) 0.48818(6) 0.17937(4) 0.0215(2) Uani 1 1 d . . .
Pb4 Pb 0.75993(5) 0.61704(6) 0.31625(4) 0.0201(2) Uani 1 1 d . . .
Pb5 Pb 0.60663(5) 0.48935(7) 0.38115(5) 0.0295(3) Uani 1 1 d . . .
Pb6 Pb 0.5000 0.5000 0.5000 0.0283(4) Uani 1 2 d S . .
Pb7 Pb 0.40057(5) 0.47676(7) 0.36756(5) 0.0303(3) Uani 1 1 d . . .
Pb8 Pb 0.24057(5) 0.35124(6) 0.30205(4) 0.0190(2) Uani 1 1 d . . .
Pb9 Pb 0.24048(5) 0.61675(6) 0.30647(4) 0.0206(2) Uani 1 1 d . . .
Pb10 Pb 0.09762(5) 0.48367(6) 0.39877(4) 0.0220(2) Uani 1 1 d . . .
Pb1 Pb -0.09902(5) 0.47466(6) 0.39870(4) 0.0221(2) Uani 1 1 d . . .
Cl1 Cl 0.6747(5) -0.0029(6) 0.4083(4) 0.051(2) Uani 1 1 d . . .
Cl2 Cl 0.8549(4) 0.0077(5) 0.3966(3) 0.0387(19) Uani 1 1 d . . .
Cl3 Cl 0.7460(4) 0.1628(4) 0.3017(3) 0.0356(18) Uani 1 1 d . . .
Cl4 Cl 0.8510(3) 0.3015(4) 0.3750(3) 0.0220(14) Uani 1 1 d . . .
Cl5 Cl 0.7525(3) 0.4826(4) 0.3899(3) 0.0222(14) Uani 1 1 d . . .
Cl6 Cl 0.6690(3) 0.4963(4) 0.2733(3) 0.0246(14) Uani 1 1 d . . .
Cl7 Cl 0.8450(3) 0.4810(4) 0.2786(3) 0.0226(13) Uani 1 1 d . . .
Cl8 Cl 0.7764(4) 0.3039(4) 0.1965(3) 0.0356(18) Uani 1 1 d . . .
Cl9 Cl 0.8647(4) 0.5003(6) 0.1232(4) 0.050(2) Uani 1 1 d U . .
Cl10 Cl 0.6836(5) 0.4999(6) 0.0939(4) 0.054(3) Uani 1 1 d . . .
Cl11 Cl 0.7653(4) 0.6611(4) 0.2062(3) 0.0369(18) Uani 1 1 d . . .
Cl12 Cl 0.7679(4) 0.8091(4) 0.3155(3) 0.0280(15) Uani 1 1 d . . .
Cl13 Cl 0.6491(3) 0.3094(4) 0.3718(3) 0.0274(15) Uani 1 1 d . . .
Cl14 Cl 0.6495(4) 0.6600(5) 0.3661(3) 0.0390(19) Uani 1 1 d . . .
Cl15 Cl 0.6337(4) 0.4997(5) 0.4915(4) 0.0382(19) Uani 1 1 d . . .
Cl16 Cl 0.4980(3) 0.4646(4) 0.3018(3) 0.0279(15) Uani 1 1 d . . .
Cl17 Cl 0.5005(3) 0.5999(4) 0.4101(3) 0.0300(16) Uani 1 1 d . . .
Cl18 Cl 0.4978(3) 0.3711(4) 0.4257(3) 0.0251(14) Uani 1 1 d . . .
Cl19 Cl 0.3549(4) 0.3044(4) 0.3547(3) 0.0367(19) Uani 1 1 d . . .
Cl20 Cl 0.3315(3) 0.4832(4) 0.2663(3) 0.0220(13) Uani 1 1 d . . .
Cl21 Cl 0.3557(4) 0.6533(4) 0.3517(3) 0.0318(17) Uani 1 1 d . . .
Cl22 Cl 0.1528(3) 0.4831(4) 0.2601(3) 0.0260(15) Uani 1 1 d . . .
Cl23 Cl 0.2489(3) 0.4754(4) 0.3819(2) 0.0223(13) Uani 1 1 d . . .
Cl24 Cl 0.1357(3) 0.3104(4) 0.3595(3) 0.0233(14) Uani 1 1 d . . .
Cl25 Cl 0.1398(3) 0.6497(4) 0.3750(3) 0.0257(15) Uani 1 1 d . . .
Cl26 Cl 0.1389(3) 0.5101(4) 0.5014(3) 0.0275(15) Uani 1 1 d . . .
Cl27 Cl 0.0027(3) 0.3711(4) 0.4417(3) 0.0253(15) Uani 1 1 d . . .
Cl28 Cl -0.0001(3) 0.5107(4) 0.3271(2) 0.0224(14) Uani 1 1 d . . .
Cl29 Cl 0.0041(11) 0.5760(12) 0.4411(8) 0.057(5) Uani 0.50 1 d P . .
Cl30 Cl -0.1253(3) 0.6532(4) 0.3852(3) 0.0258(15) Uani 1 1 d . . .
O1W O 0.608(3) 0.830(3) 0.2985(17) 0.048(13) Uani 0.50 1 d PU . .
N11 N 1.0243(12) 0.2894(15) 0.2128(10) 0.031(6) Uiso 1 1 d . . .
C11 C 1.0101(17) 0.404(2) 0.148(2) 0.069(15) Uani 1 1 d . . .
H11A H 1.0325 0.4349 0.1230 0.104 Uiso 1 1 calc R . .
H11B H 0.9952 0.4426 0.1730 0.104 Uiso 1 1 calc R . .
H11C H 0.9748 0.3759 0.1321 0.104 Uiso 1 1 calc R . .
N12 N 0.9819(12) 0.1985(14) 0.2829(9) 0.027(6) Uani 1 1 d . . .
C12 C 1.0521(17) 0.343(2) 0.1723(13) 0.041(8) Uani 1 1 d . . .
H12A H 1.0881 0.3726 0.1871 0.049 Uiso 1 1 calc R . .
H12B H 1.0677 0.3060 0.1463 0.049 Uiso 1 1 calc R . .
C13 C 0.9745(14) 0.2319(17) 0.1923(11) 0.026(6) Uiso 1 1 d . . .
H13A H 0.9936 0.1874 0.1729 0.032 Uiso 1 1 calc R . .
H13B H 0.9456 0.2626 0.1699 0.032 Uiso 1 1 calc R . .
C14 C 0.9382(16) 0.1936(19) 0.2366(12) 0.035(8) Uani 1 1 d . . .
H14A H 0.8998 0.2251 0.2420 0.041 Uiso 1 1 calc R . .
H14B H 0.9270 0.1357 0.2293 0.041 Uiso 1 1 calc R . .
C15 C 1.0765(16) 0.234(3) 0.2354(12) 0.044(10) Uani 1 1 d . . .
H15A H 1.1065 0.2680 0.2550 0.053 Uiso 1 1 calc R . .
H15B H 1.0988 0.2060 0.2087 0.053 Uiso 1 1 calc R . .
C16 C 1.0454(14) 0.1698(19) 0.2695(13) 0.036(8) Uani 1 1 d . . .
H16A H 1.0422 0.1163 0.2520 0.043 Uiso 1 1 calc R . .
H16B H 1.0713 0.1619 0.3001 0.043 Uiso 1 1 calc R . .
C17 C 0.9993(16) 0.345(2) 0.2546(12) 0.034(7) Uani 1 1 d . . .
H17A H 0.9609 0.3729 0.2430 0.041 Uiso 1 1 calc R . .
H17B H 1.0302 0.3873 0.2643 0.041 Uiso 1 1 calc R . .
C18 C 0.9858(14) 0.2875(17) 0.3004(11) 0.026(6) Uiso 1 1 d . . .
H18A H 1.0193 0.2934 0.3261 0.031 Uiso 1 1 calc R . .
H18B H 0.9464 0.3038 0.3152 0.031 Uiso 1 1 calc R . .
C19 C 0.9541(15) 0.1410(19) 0.3241(13) 0.034(7) Uani 1 1 d . . .
H19A H 0.9101 0.1557 0.3281 0.041 Uiso 1 1 calc R . .
H19B H 0.9556 0.0832 0.3126 0.041 Uiso 1 1 calc R . .
N21 N 0.8072(14) 0.1983(18) 0.5051(11) 0.042(7) Uani 1 1 d . . .
C21 C 0.924(3) 0.210(3) 0.5294(16) 0.080(16) Uani 1 1 d . . .
H21D H 0.9637 0.1842 0.5233 0.120 Uiso 1 1 calc R . .
H21E H 0.9153 0.2067 0.5648 0.120 Uiso 1 1 calc R . .
H21F H 0.9250 0.2679 0.5192 0.120 Uiso 1 1 calc R . .
N22 N 0.6932(16) 0.2456(17) 0.5153(10) 0.046(8) Uani 1 1 d . . .
C22 C 0.8750(18) 0.167(2) 0.5008(15) 0.048(9) Uiso 1 1 d . . .
H22A H 0.8760 0.1086 0.5107 0.058 Uiso 1 1 calc R . .
H22B H 0.8855 0.1697 0.4653 0.058 Uiso 1 1 calc R . .
C23 C 0.7847(15) 0.1749(19) 0.5557(10) 0.031(7) Uani 1 1 d . . .
H23A H 0.7784 0.1146 0.5573 0.037 Uiso 1 1 calc R . .
H23B H 0.8162 0.1902 0.5816 0.037 Uiso 1 1 calc R . .
C24 C 0.725(2) 0.218(2) 0.5653(12) 0.047(10) Uani 1 1 d . . .
H24A H 0.7332 0.2672 0.5864 0.057 Uiso 1 1 calc R . .
H24B H 0.6971 0.1811 0.5832 0.057 Uiso 1 1 calc R . .
C25 C 0.7638(19) 0.161(3) 0.4631(14) 0.054(11) Uani 1 1 d . . .
H25A H 0.7706 0.1890 0.4311 0.065 Uiso 1 1 calc R . .
H25B H 0.7725 0.1015 0.4589 0.065 Uiso 1 1 calc R . .
C26 C 0.6963(17) 0.174(2) 0.4791(13) 0.042(9) Uani 1 1 d . . .
H26A H 0.6694 0.1852 0.4495 0.051 Uiso 1 1 calc R . .
H26B H 0.6811 0.1231 0.4951 0.051 Uiso 1 1 calc R . .
C27 C 0.801(3) 0.295(2) 0.5010(14) 0.066(14) Uani 1 1 d . . .
H27A H 0.8198 0.3206 0.5311 0.079 Uiso 1 1 calc R . .
H27B H 0.8237 0.3143 0.4719 0.079 Uiso 1 1 calc R . .
C28 C 0.7321(18) 0.320(2) 0.4954(15) 0.047(9) Uiso 1 1 d . . .
H28A H 0.7209 0.3306 0.4601 0.057 Uiso 1 1 calc R . .
H28B H 0.7242 0.3700 0.5148 0.057 Uiso 1 1 calc R . .
C29 C 0.629(2) 0.279(2) 0.5211(17) 0.064(12) Uani 1 1 d . . .
H29A H 0.6148 0.3039 0.4892 0.077 Uiso 1 1 calc R . .
H29B H 0.6305 0.3227 0.5464 0.077 Uiso 1 1 calc R . .
N31 N 0.1738(14) 0.2130(16) 0.4944(10) 0.036(6) Uani 1 1 d . . .
C31 C 0.0861(18) 0.105(2) 0.4904(13) 0.049(10) Uani 1 1 d . . .
H31A H 0.0411 0.0978 0.4888 0.074 Uiso 1 1 calc R . .
H31B H 0.1033 0.0785 0.5204 0.074 Uiso 1 1 calc R . .
H31C H 0.1040 0.0802 0.4610 0.074 Uiso 1 1 calc R . .
N32 N 0.2919(15) 0.2496(17) 0.4979(13) 0.048(8) Uani 1 1 d . . .
C32 C 0.1011(18) 0.196(2) 0.4919(14) 0.051(10) Uani 1 1 d . . .
H32A H 0.0822 0.2206 0.5212 0.061 Uiso 1 1 calc R . .
H32B H 0.0828 0.2224 0.4619 0.061 Uiso 1 1 calc R . .
C33 C 0.211(2) 0.171(2) 0.4520(15) 0.053(10) Uani 1 1 d . . .
H33A H 0.2185 0.1120 0.4606 0.064 Uiso 1 1 calc R . .
H33B H 0.1869 0.1727 0.4204 0.064 Uiso 1 1 calc R . .
C34 C 0.270(2) 0.210(3) 0.4457(18) 0.070(12) Uani 1 1 d U . .
H34A H 0.2652 0.2538 0.4202 0.084 Uiso 1 1 calc R . .
H34B H 0.3004 0.1697 0.4346 0.084 Uiso 1 1 calc R . .
C35 C 0.1841(15) 0.3048(19) 0.4919(13) 0.034(7) Uiso 1 1 d . . .
H35A H 0.1597 0.3322 0.5176 0.040 Uiso 1 1 calc R . .
H35B H 0.1695 0.3255 0.4590 0.040 Uiso 1 1 calc R . .
C36 C 0.2537(18) 0.327(2) 0.5003(16) 0.051(10) Uiso 1 1 d . . .
H36A H 0.2666 0.3658 0.4745 0.061 Uiso 1 1 calc R . .
H36B H 0.2602 0.3531 0.5331 0.061 Uiso 1 1 calc R . .
C37 C 0.2077(16) 0.1852(19) 0.5446(11) 0.036(8) Uani 1 1 d . . .
H37A H 0.1933 0.2195 0.5722 0.043 Uiso 1 1 calc R . .
H37B H 0.1972 0.1272 0.5517 0.043 Uiso 1 1 calc R . .
C38 C 0.279(2) 0.194(3) 0.541(2) 0.073(14) Uani 1 1 d . . .
H38A H 0.2967 0.2176 0.5721 0.088 Uiso 1 1 calc R . .
H38B H 0.2979 0.1393 0.5358 0.088 Uiso 1 1 calc R . .
C39 C 0.361(2) 0.273(3) 0.498(2) 0.084(17) Uani 1 1 d . . .
H39A H 0.3686 0.3077 0.4685 0.101 Uiso 1 1 calc R . .
H39B H 0.3711 0.3065 0.5279 0.101 Uiso 1 1 calc R . .
N41 N 0.5020(11) 0.6010(17) 0.1607(11) 0.034(6) Uani 1 1 d . . .
C41 C 0.504(5) 0.452(4) 0.126(3) 0.18(5) Uani 1 1 d . . .
H41D H 0.5086 0.4188 0.0964 0.275 Uiso 1 1 calc R . .
H41E H 0.4635 0.4411 0.1403 0.275 Uiso 1 1 calc R . .
H41F H 0.5367 0.4375 0.1508 0.275 Uiso 1 1 calc R . .
N42 N 0.4867(18) 0.7050(19) 0.2344(11) 0.062(10) Uani 1 1 d D . .
C42 C 0.509(3) 0.545(3) 0.113(3) 0.12(3) Uani 1 1 d . . .
H42A H 0.4763 0.5594 0.0880 0.144 Uiso 1 1 calc R . .
H42B H 0.5496 0.5557 0.0983 0.144 Uiso 1 1 calc R . .
C43 C 0.557(2) 0.596(3) 0.1965(18) 0.072(13) Uiso 1 1 d . . .
H43A H 0.5630 0.5379 0.2076 0.086 Uiso 1 1 calc R . .
H43B H 0.5952 0.6123 0.1793 0.086 Uiso 1 1 calc R . .
C44 C 0.549(2) 0.650(3) 0.2405(17) 0.062(11) Uiso 1 1 d . . .
H44A H 0.5854 0.6863 0.2447 0.074 Uiso 1 1 calc R . .
H44B H 0.5467 0.6151 0.2707 0.074 Uiso 1 1 calc R . .
C45 C 0.445(2) 0.580(3) 0.1900(17) 0.063(12) Uani 1 1 d . . .
H45A H 0.4085 0.5775 0.1672 0.075 Uiso 1 1 calc R . .
H45B H 0.4508 0.5261 0.2061 0.075 Uiso 1 1 calc R . .
C46 C 0.435(3) 0.644(3) 0.2280(19) 0.078(16) Uani 1 1 d . . .
H46A H 0.4296 0.6158 0.2602 0.093 Uiso 1 1 calc R . .
H46B H 0.3967 0.6735 0.2194 0.093 Uiso 1 1 calc R . .
C47 C 0.498(2) 0.691(2) 0.1422(12) 0.049(10) Uani 1 1 d . . .
H47A H 0.5346 0.7042 0.1222 0.058 Uiso 1 1 calc R . .
H47B H 0.4605 0.6991 0.1209 0.058 Uiso 1 1 calc R . .
C48 C 0.4966(17) 0.7488(19) 0.1865(14) 0.042(9) Uani 1 1 d . . .
H48A H 0.5361 0.7795 0.1891 0.050 Uiso 1 1 calc R . .
H48B H 0.4630 0.7894 0.1808 0.050 Uiso 1 1 calc R . .
C49 C 0.472(2) 0.758(3) 0.2776(14) 0.084(17) Uani 1 1 d D . .
H49A H 0.5066 0.7967 0.2841 0.101 Uiso 1 1 calc R . .
H49B H 0.4679 0.7231 0.3073 0.101 Uiso 1 1 calc R . .
C110 C 0.9883(17) 0.1470(19) 0.3754(11) 0.033(7) Uani 1 1 d . . .
H11D H 0.9685 0.1102 0.3990 0.050 Uiso 1 1 calc R . .
H11E H 0.9864 0.2038 0.3876 0.050 Uiso 1 1 calc R . .
H11F H 1.0316 0.1309 0.3721 0.050 Uiso 1 1 calc R . .
C210 C 0.5807(18) 0.213(3) 0.536(2) 0.076(14) Uani 1 1 d U . .
H21A H 0.5403 0.2394 0.5395 0.115 Uiso 1 1 calc R . .
H21B H 0.5938 0.1886 0.5682 0.115 Uiso 1 1 calc R . .
H21C H 0.5778 0.1701 0.5109 0.115 Uiso 1 1 calc R . .
C310 C 0.403(2) 0.199(3) 0.497(2) 0.084(16) Uani 1 1 d U . .
H31D H 0.4460 0.2166 0.4979 0.126 Uiso 1 1 calc R . .
H31E H 0.3939 0.1666 0.4671 0.126 Uiso 1 1 calc R . .
H31F H 0.3955 0.1644 0.5265 0.126 Uiso 1 1 calc R . .
C410 C 0.409(2) 0.811(3) 0.2698(14) 0.080(15) Uani 1 1 d DU . .
H41A H 0.4024 0.8451 0.2993 0.120 Uiso 1 1 calc R . .
H41B H 0.3738 0.7738 0.2646 0.120 Uiso 1 1 calc R . .
H41C H 0.4124 0.8470 0.2407 0.120 Uiso 1 1 calc R . .


_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
Pb11 Cl2 2.647(8) . ?
Pb11 Cl1 2.732(10) . ?
Pb11 Cl3 2.892(7) . ?
Pb11 Cl12 2.900(6) 1_545 ?
Pb2 Cl4 2.750(6) . ?
Pb2 Cl13 2.817(7) . ?
Pb2 Cl3 2.968(7) . ?
Pb2 Cl5 2.979(6) . ?
Pb2 Cl7 3.030(7) . ?
Pb2 Cl6 3.089(6) . ?
Pb3 Cl9 2.621(9) . ?
Pb3 Cl10 2.809(8) . ?
Pb3 Cl11 2.843(7) . ?
Pb3 Cl8 2.977(7) . ?
Pb3 Cl7 3.075(6) . ?
Pb4 Cl14 2.808(8) . ?
Pb4 Cl5 2.900(6) . ?
Pb4 Cl6 2.926(7) . ?
Pb4 Cl11 2.995(8) . ?
Pb4 Cl7 3.007(7) . ?
Pb4 Cl30 3.047(7) 1_655 ?
Pb4 Cl12 3.063(6) . ?
Pb5 Cl14 2.896(8) . ?
Pb5 Cl15 2.958(9) . ?
Pb5 Cl17 2.975(7) . ?
Pb5 Cl13 3.015(7) . ?
Pb5 Cl16 3.090(7) . ?
Pb6 Cl18 2.839(7) . ?
Pb6 Cl18 2.839(7) 3_666 ?
Pb6 Cl15 2.850(8) 3_666 ?
Pb6 Cl15 2.850(8) . ?
Pb6 Cl17 2.859(8) . ?
Pb6 Cl17 2.859(8) 3_666 ?
Pb7 Cl16 2.747(8) . ?
Pb7 Cl19 2.926(7) . ?
Pb7 Cl21 2.993(7) . ?
Pb7 Cl20 3.009(6) . ?
Pb7 Cl18 3.039(7) . ?
Pb7 Cl17 3.072(7) . ?
Pb8 Cl24 2.807(7) . ?
Pb8 Cl19 2.856(7) . ?
Pb8 Cl23 2.892(7) . ?
Pb8 Cl22 2.994(7) . ?
Pb8 Cl20 3.022(7) . ?
Pb8 Cl11 3.037(7) 2_645 ?
Pb9 Cl21 2.747(7) . ?
Pb9 Cl25 2.890(7) . ?
Pb9 Cl3 2.973(8) 2_655 ?
Pb9 Cl8 3.001(7) 2_655 ?
Pb9 Cl23 3.007(7) . ?
Pb9 Cl22 3.056(6) . ?
Pb9 Cl20 3.081(7) . ?
Pb10 Cl29 2.73(2) . ?
Pb10 Cl28 2.795(6) . ?
Pb10 Cl26 2.853(7) . ?
Pb10 Cl25 2.867(7) . ?
Pb10 Cl27 2.949(7) . ?
Pb10 Cl24 3.065(7) . ?
Pb1 Cl26 2.807(7) 3_566 ?
Pb1 Cl29 2.91(2) . ?
Pb1 Cl27 2.916(7) . ?
Pb1 Cl30 2.916(6) . ?
Pb1 Cl28 2.925(7) . ?
Pb1 Cl4 3.012(6) 1_455 ?
Cl3 Pb9 2.973(8) 2_645 ?
Cl4 Pb1 3.012(6) 1_655 ?
Cl8 Pb9 3.001(7) 2_645 ?
Cl11 Pb8 3.037(7) 2_655 ?
Cl12 Pb11 2.900(6) 1_565 ?
Cl26 Pb1 2.807(7) 3_566 ?
Cl30 Pb4 3.047(7) 1_455 ?
N11 C13 1.49(4) . ?
N11 C12 1.50(4) . ?
N11 C15 1.52(4) . ?
N11 C17 1.52(4) . ?
C11 C12 1.46(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N12 C16 1.48(4) . ?
N12 C18 1.49(3) . ?
N12 C14 1.51(4) . ?
N12 C19 1.55(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.55(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.53(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.55(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C110 1.52(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N21 C23 1.48(4) . ?
N21 C22 1.53(5) . ?
N21 C25 1.54(5) . ?
N21 C27 1.54(4) . ?
C21 C22 1.43(6) . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
N22 C29 1.47(5) . ?
N22 C26 1.49(4) . ?
N22 C24 1.53(4) . ?
N22 C28 1.54(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.47(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.52(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.52(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C210 1.52(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N31 C35 1.48(4) . ?
N31 C33 1.55(4) . ?
N31 C37 1.55(4) . ?
N31 C32 1.57(4) . ?
C31 C32 1.48(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N32 C36 1.47(5) . ?
N32 C38 1.47(5) . ?
N32 C39 1.51(5) . ?
N32 C34 1.57(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.40(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.53(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.52(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C310 1.48(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
N41 C45 1.49(5) . ?
N41 C43 1.49(5) . ?
N41 C47 1.52(4) . ?
N41 C42 1.55(7) . ?
C41 C42 1.53(7) . ?
C41 H41D 0.9600 . ?
C41 H41E 0.9600 . ?
C41 H41F 0.9600 . ?
N42 C49 1.464(19) . ?
N42 C48 1.47(4) . ?
N42 C46 1.47(5) . ?
N42 C44 1.59(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.46(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.44(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.48(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C410 1.585(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C310 H31D 0.9600 . ?
C310 H31E 0.9600 . ?
C310 H31F 0.9600 . ?
C410 H41A 0.9600 . ?
C410 H41B 0.9600 . ?
C410 H41C 0.9600 . ?

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
Cl2 Pb11 Cl1 91.3(3) . . ?
Cl2 Pb11 Cl3 97.4(2) . . ?
Cl1 Pb11 Cl3 95.9(3) . . ?
Cl2 Pb11 Cl12 98.7(2) . 1_545 ?
Cl1 Pb11 Cl12 102.0(2) . 1_545 ?
Cl3 Pb11 Cl12 155.6(2) . 1_545 ?
Cl4 Pb2 Cl13 100.5(2) . . ?
Cl4 Pb2 Cl3 79.2(2) . . ?
Cl13 Pb2 Cl3 78.2(2) . . ?
Cl4 Pb2 Cl5 77.46(18) . . ?
Cl13 Pb2 Cl5 75.34(19) . . ?
Cl3 Pb2 Cl5 140.56(19) . . ?
Cl4 Pb2 Cl7 82.74(19) . . ?
Cl13 Pb2 Cl7 146.85(19) . . ?
Cl3 Pb2 Cl7 134.2(2) . . ?
Cl5 Pb2 Cl7 73.21(18) . . ?
Cl4 Pb2 Cl6 145.23(18) . . ?
Cl13 Pb2 Cl6 84.7(2) . . ?
Cl3 Pb2 Cl6 135.1(2) . . ?
Cl5 Pb2 Cl6 70.62(17) . . ?
Cl7 Pb2 Cl6 75.29(18) . . ?
Cl9 Pb3 Cl10 91.6(3) . . ?
Cl9 Pb3 Cl11 94.4(3) . . ?
Cl10 Pb3 Cl11 97.5(2) . . ?
Cl9 Pb3 Cl8 95.6(3) . . ?
Cl10 Pb3 Cl8 103.3(2) . . ?
Cl11 Pb3 Cl8 156.5(2) . . ?
Cl9 Pb3 Cl7 93.2(3) . . ?
Cl10 Pb3 Cl7 174.8(3) . . ?
Cl11 Pb3 Cl7 80.1(2) . . ?
Cl8 Pb3 Cl7 78.2(2) . . ?
Cl14 Pb4 Cl5 78.5(2) . . ?
Cl14 Pb4 Cl6 78.0(2) . . ?
Cl5 Pb4 Cl6 74.07(18) . . ?
Cl14 Pb4 Cl11 117.1(2) . . ?
Cl5 Pb4 Cl11 145.90(19) . . ?
Cl6 Pb4 Cl11 79.8(2) . . ?
Cl14 Pb4 Cl7 148.0(2) . . ?
Cl5 Pb4 Cl7 74.67(19) . . ?
Cl6 Pb4 Cl7 78.08(18) . . ?
Cl11 Pb4 Cl7 78.9(2) . . ?
Cl14 Pb4 Cl30 109.6(2) . 1_655 ?
Cl5 Pb4 Cl30 78.37(18) . 1_655 ?
Cl6 Pb4 Cl30 149.27(18) . 1_655 ?
Cl11 Pb4 Cl30 118.8(2) . 1_655 ?
Cl7 Pb4 Cl30 81.80(18) . 1_655 ?
Cl14 Pb4 Cl12 78.8(2) . . ?
Cl5 Pb4 Cl12 138.20(19) . . ?
Cl6 Pb4 Cl12 133.57(18) . . ?
Cl11 Pb4 Cl12 75.89(19) . . ?
Cl7 Pb4 Cl12 133.1(2) . . ?
Cl30 Pb4 Cl12 76.83(18) 1_655 . ?
Cl14 Pb5 Cl15 91.8(2) . . ?
Cl14 Pb5 Cl17 73.9(2) . . ?
Cl15 Pb5 Cl17 80.7(2) . . ?
Cl14 Pb5 Cl13 141.7(2) . . ?
Cl15 Pb5 Cl13 94.8(2) . . ?
Cl17 Pb5 Cl13 144.4(2) . . ?
Cl14 Pb5 Cl16 104.9(2) . . ?
Cl15 Pb5 Cl16 142.4(2) . . ?
Cl17 Pb5 Cl16 72.3(2) . . ?
Cl13 Pb5 Cl16 92.39(19) . . ?
Cl18 Pb6 Cl18 180.000(1) . 3_666 ?
Cl18 Pb6 Cl15 93.5(2) . 3_666 ?
Cl18 Pb6 Cl15 86.5(2) 3_666 3_666 ?
Cl18 Pb6 Cl15 86.5(2) . . ?
Cl18 Pb6 Cl15 93.5(2) 3_666 . ?
Cl15 Pb6 Cl15 180.000(1) 3_666 . ?
Cl18 Pb6 Cl17 80.1(2) . . ?
Cl18 Pb6 Cl17 99.9(2) 3_666 . ?
Cl15 Pb6 Cl17 95.4(2) 3_666 . ?
Cl15 Pb6 Cl17 84.6(2) . . ?
Cl18 Pb6 Cl17 99.9(2) . 3_666 ?
Cl18 Pb6 Cl17 80.1(2) 3_666 3_666 ?
Cl15 Pb6 Cl17 84.6(2) 3_666 3_666 ?
Cl15 Pb6 Cl17 95.4(2) . 3_666 ?
Cl17 Pb6 Cl17 180.000(1) . 3_666 ?
Cl16 Pb7 Cl19 96.5(2) . . ?
Cl16 Pb7 Cl21 102.7(2) . . ?
Cl19 Pb7 Cl21 139.7(2) . . ?
Cl16 Pb7 Cl20 78.21(19) . . ?
Cl19 Pb7 Cl20 77.2(2) . . ?
Cl21 Pb7 Cl20 72.55(18) . . ?
Cl16 Pb7 Cl18 76.6(2) . . ?
Cl19 Pb7 Cl18 75.86(19) . . ?
Cl21 Pb7 Cl18 142.95(18) . . ?
Cl20 Pb7 Cl18 140.46(18) . . ?
Cl16 Pb7 Cl17 75.7(2) . . ?
Cl19 Pb7 Cl17 149.58(19) . . ?
Cl21 Pb7 Cl17 70.39(18) . . ?
Cl20 Pb7 Cl17 127.85(19) . . ?
Cl18 Pb7 Cl17 73.73(18) . . ?
Cl24 Pb8 Cl19 110.5(2) . . ?
Cl24 Pb8 Cl23 78.21(19) . . ?
Cl19 Pb8 Cl23 78.0(2) . . ?
Cl24 Pb8 Cl22 82.5(2) . . ?
Cl19 Pb8 Cl22 150.60(19) . . ?
Cl23 Pb8 Cl22 79.25(18) . . ?
Cl24 Pb8 Cl20 148.59(19) . . ?
Cl19 Pb8 Cl20 78.1(2) . . ?
Cl23 Pb8 Cl20 74.16(19) . . ?
Cl22 Pb8 Cl20 78.00(18) . . ?
Cl24 Pb8 Cl11 77.1(2) . 2_645 ?
Cl19 Pb8 Cl11 78.9(2) . 2_645 ?
Cl23 Pb8 Cl11 137.3(2) . 2_645 ?
Cl22 Pb8 Cl11 130.4(2) . 2_645 ?
Cl20 Pb8 Cl11 134.1(2) . 2_645 ?
Cl21 Pb9 Cl25 110.7(2) . . ?
Cl21 Pb9 Cl3 104.7(2) . 2_655 ?
Cl25 Pb9 Cl3 130.8(2) . 2_655 ?
Cl21 Pb9 Cl8 84.5(2) . 2_655 ?
Cl25 Pb9 Cl8 75.3(2) . 2_655 ?
Cl3 Pb9 Cl8 75.2(2) 2_655 2_655 ?
Cl21 Pb9 Cl23 80.6(2) . . ?
Cl25 Pb9 Cl23 75.58(19) . . ?
Cl3 Pb9 Cl23 144.67(19) 2_655 . ?
Cl8 Pb9 Cl23 139.87(19) 2_655 . ?
Cl21 Pb9 Cl22 147.46(19) . . ?
Cl25 Pb9 Cl22 85.72(19) . . ?
Cl3 Pb9 Cl22 82.1(2) 2_655 . ?
Cl8 Pb9 Cl22 127.6(2) 2_655 . ?
Cl23 Pb9 Cl22 76.53(18) . . ?
Cl21 Pb9 Cl20 74.84(19) . . ?
Cl25 Pb9 Cl20 145.44(18) . . ?
Cl3 Pb9 Cl20 76.1(2) 2_655 . ?
Cl8 Pb9 Cl20 138.7(2) 2_655 . ?
Cl23 Pb9 Cl20 71.73(18) . . ?
Cl22 Pb9 Cl20 76.18(18) . . ?
Cl29 Pb10 Cl28 70.3(4) . . ?
Cl29 Pb10 Cl26 74.8(4) . . ?
Cl28 Pb10 Cl26 145.0(2) . . ?
Cl29 Pb10 Cl25 80.1(5) . . ?
Cl28 Pb10 Cl25 86.53(19) . . ?
Cl26 Pb10 Cl25 89.05(19) . . ?
Cl29 Pb10 Cl27 70.0(5) . . ?
Cl28 Pb10 Cl27 81.58(19) . . ?
Cl26 Pb10 Cl27 85.3(2) . . ?
Cl25 Pb10 Cl27 150.0(2) . . ?
Cl29 Pb10 Cl24 145.5(5) . . ?
Cl28 Pb10 Cl24 96.15(19) . . ?
Cl26 Pb10 Cl24 112.20(19) . . ?
Cl25 Pb10 Cl24 132.0(2) . . ?
Cl27 Pb10 Cl24 76.88(18) . . ?
Cl26 Pb1 Cl29 80.6(5) 3_566 . ?
Cl26 Pb1 Cl27 85.6(2) 3_566 . ?
Cl29 Pb1 Cl27 68.1(4) . . ?
Cl26 Pb1 Cl30 88.2(2) 3_566 . ?
Cl29 Pb1 Cl30 69.2(4) . . ?
Cl27 Pb1 Cl30 137.31(19) . . ?
Cl26 Pb1 Cl28 146.57(19) 3_566 . ?
Cl29 Pb1 Cl28 66.1(4) . . ?
Cl27 Pb1 Cl28 80.00(19) . . ?
Cl30 Pb1 Cl28 82.39(19) . . ?
Cl26 Pb1 Cl4 99.2(2) 3_566 1_455 ?
Cl29 Pb1 Cl4 147.3(4) . 1_455 ?
Cl27 Pb1 Cl4 79.30(17) . 1_455 ?
Cl30 Pb1 Cl4 143.31(18) . 1_455 ?
Cl28 Pb1 Cl4 107.47(19) . 1_455 ?
Pb11 Cl3 Pb2 158.0(3) . . ?
Pb11 Cl3 Pb9 91.0(2) . 2_645 ?
Pb2 Cl3 Pb9 108.8(2) . 2_645 ?
Pb2 Cl4 Pb1 97.78(19) . 1_655 ?
Pb4 Cl5 Pb2 93.51(19) . . ?
Pb4 Cl6 Pb2 90.73(17) . . ?
Pb4 Cl7 Pb2 90.35(18) . . ?
Pb4 Cl7 Pb3 86.34(17) . . ?
Pb2 Cl7 Pb3 85.66(16) . . ?
Pb3 Cl8 Pb9 164.9(3) . 2_645 ?
Pb3 Cl11 Pb4 90.9(2) . . ?
Pb3 Cl11 Pb8 161.4(3) . 2_655 ?
Pb4 Cl11 Pb8 107.5(2) . 2_655 ?
Pb11 Cl12 Pb4 168.4(3) 1_565 . ?
Pb2 Cl13 Pb5 94.4(2) . . ?
Pb4 Cl14 Pb5 96.1(2) . . ?
Pb6 Cl15 Pb5 85.1(2) . . ?
Pb7 Cl16 Pb5 97.0(2) . . ?
Pb6 Cl17 Pb5 84.66(19) . . ?
Pb6 Cl17 Pb7 85.87(19) . . ?
Pb5 Cl17 Pb7 92.7(2) . . ?
Pb6 Cl18 Pb7 86.85(18) . . ?
Pb8 Cl19 Pb7 94.8(2) . . ?
Pb7 Cl20 Pb8 89.80(18) . . ?
Pb7 Cl20 Pb9 90.61(18) . . ?
Pb8 Cl20 Pb9 87.72(18) . . ?
Pb9 Cl21 Pb7 97.8(2) . . ?
Pb8 Cl22 Pb9 88.69(18) . . ?
Pb8 Cl23 Pb9 91.58(18) . . ?
Pb8 Cl24 Pb10 101.3(2) . . ?
Pb10 Cl25 Pb9 102.2(2) . . ?
Pb1 Cl26 Pb10 144.4(3) 3_566 . ?
Pb1 Cl27 Pb10 90.67(18) . . ?
Pb10 Cl28 Pb1 93.61(19) . . ?
Pb10 Cl29 Pb1 95.2(6) . . ?
Pb1 Cl30 Pb4 92.00(19) . 1_455 ?
C13 N11 C12 112(2) . . ?
C13 N11 C15 107(2) . . ?
C12 N11 C15 108(3) . . ?
C13 N11 C17 111(2) . . ?
C12 N11 C17 110(2) . . ?
C15 N11 C17 108(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 N12 C18 109(2) . . ?
C16 N12 C14 109(2) . . ?
C18 N12 C14 109(2) . . ?
C16 N12 C19 111(2) . . ?
C18 N12 C19 111(2) . . ?
C14 N12 C19 107(2) . . ?
C11 C12 N11 117(3) . . ?
C11 C12 H12A 108.2 . . ?
N11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
N11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
N11 C13 C14 109(2) . . ?
N11 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N11 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N12 C14 C13 106(2) . . ?
N12 C14 H14A 110.4 . . ?
C13 C14 H14A 110.4 . . ?
N12 C14 H14B 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
N11 C15 C16 107(3) . . ?
N11 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
N11 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
N12 C16 C15 110(2) . . ?
N12 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N12 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N11 C17 C18 108(2) . . ?
N11 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
N11 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N12 C18 C17 109(2) . . ?
N12 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N12 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C110 C19 N12 114(3) . . ?
C110 C19 H19A 108.8 . . ?
N12 C19 H19A 108.8 . . ?
C110 C19 H19B 108.8 . . ?
N12 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C23 N21 C22 108(3) . . ?
C23 N21 C25 111(2) . . ?
C22 N21 C25 111(3) . . ?
C23 N21 C27 107(2) . . ?
C22 N21 C27 113(3) . . ?
C25 N21 C27 107(3) . . ?
C22 C21 H21D 109.5 . . ?
C22 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C22 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C29 N22 C26 114(3) . . ?
C29 N22 C24 113(3) . . ?
C26 N22 C24 108(2) . . ?
C29 N22 C28 106(3) . . ?
C26 N22 C28 109(3) . . ?
C24 N22 C28 107(3) . . ?
C21 C22 N21 118(4) . . ?
C21 C22 H22A 107.8 . . ?
N21 C22 H22A 107.8 . . ?
C21 C22 H22B 107.8 . . ?
N21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C24 C23 N21 110(2) . . ?
C24 C23 H23A 109.7 . . ?
N21 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N21 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 N22 110(3) . . ?
C23 C24 H24A 109.6 . . ?
N22 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
N22 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 N21 107(3) . . ?
C26 C25 H25A 110.3 . . ?
N21 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
N21 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
N22 C26 C25 110(3) . . ?
N22 C26 H26A 109.6 . . ?
C25 C26 H26A 109.7 . . ?
N22 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 N21 110(3) . . ?
C28 C27 H27A 109.6 . . ?
N21 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N21 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 N22 107(3) . . ?
C27 C28 H28A 110.4 . . ?
N22 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
N22 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
N22 C29 C210 114(3) . . ?
N22 C29 H29A 108.7 . . ?
C210 C29 H29A 108.7 . . ?
N22 C29 H29B 108.7 . . ?
C210 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C35 N31 C33 109(3) . . ?
C35 N31 C37 105(2) . . ?
C33 N31 C37 105(3) . . ?
C35 N31 C32 109(2) . . ?
C33 N31 C32 115(3) . . ?
C37 N31 C32 114(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 N32 C38 111(3) . . ?
C36 N32 C39 109(3) . . ?
C38 N32 C39 111(4) . . ?
C36 N32 C34 103(3) . . ?
C38 N32 C34 112(3) . . ?
C39 N32 C34 111(3) . . ?
C31 C32 N31 113(3) . . ?
C31 C32 H32A 109.1 . . ?
N31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
N31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 N31 111(3) . . ?
C34 C33 H33A 109.4 . . ?
N31 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N31 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 N32 109(4) . . ?
C33 C34 H34A 110.0 . . ?
N32 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
N32 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N31 C35 C36 111(3) . . ?
N31 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N31 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N32 C36 C35 110(3) . . ?
N32 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
N32 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 N31 111(3) . . ?
C38 C37 H37A 109.5 . . ?
N31 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N31 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N32 C38 C37 108(4) . . ?
N32 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
N32 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C310 C39 N32 112(3) . . ?
C310 C39 H39A 109.1 . . ?
N32 C39 H39A 109.1 . . ?
C310 C39 H39B 109.2 . . ?
N32 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C45 N41 C43 107(3) . . ?
C45 N41 C47 110(3) . . ?
C43 N41 C47 107(3) . . ?
C45 N41 C42 113(3) . . ?
C43 N41 C42 113(4) . . ?
C47 N41 C42 107(3) . . ?
C42 C41 H41D 109.5 . . ?
C42 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C42 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C49 N42 C48 116(3) . . ?
C49 N42 C46 107(4) . . ?
C48 N42 C46 110(3) . . ?
C49 N42 C44 116(3) . . ?
C48 N42 C44 102(3) . . ?
C46 N42 C44 105(3) . . ?
C41 C42 N41 111(5) . . ?
C41 C42 H42A 109.4 . . ?
N41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
N41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 N41 111(4) . . ?
C44 C43 H43A 109.5 . . ?
N41 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 N42 112(4) . . ?
C43 C44 H44A 109.3 . . ?
N42 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
N42 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 N41 110(3) . . ?
C46 C45 H45A 109.6 . . ?
N41 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
N41 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 N42 115(4) . . ?
C45 C46 H46A 108.5 . . ?
N42 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
N42 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 N41 109(3) . . ?
C48 C47 H47A 109.8 . . ?
N41 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
N41 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
N42 C48 C47 113(3) . . ?
N42 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
N42 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
N42 C49 C410 114(3) . . ?
N42 C49 H49A 108.7 . . ?
C410 C49 H49A 108.7 . . ?
N42 C49 H49B 108.7 . . ?
C410 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C19 C110 H11D 109.5 . . ?
C19 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C19 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C29 C210 H21A 109.5 . . ?
C29 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C29 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C39 C310 H31D 109.5 . . ?
C39 C310 H31E 109.5 . . ?
H31D C310 H31E 109.5 . . ?
C39 C310 H31F 109.5 . . ?
H31D C310 H31F 109.5 . . ?
H31E C310 H31F 109.5 . . ?
C49 C410 H41A 109.5 . . ?
C49 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C49 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         5.594
_refine_diff_density_min         -4.642
_refine_diff_density_rms         0.490
_exptl_crystal_preparation       Luminescent
