# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_p2(1)-c
_database_code_depnum_ccdc_archive 'CCDC 1401578'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 I6 N2 O2 Pb'
_chemical_formula_sum            'C18 H14 I6 N2 O2 Pb'
_chemical_formula_weight         1258.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   12.749(3)
_cell_length_b                   26.186(5)
_cell_length_c                   8.2336(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.89(3)
_cell_angle_gamma                90.00
_cell_volume                     2630.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208.0
_exptl_absorpt_coefficient_mu    13.474
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24525
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6033
_reflns_number_gt                4916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0314P)²+4.3018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5978
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.39134(2) 0.721162(9) 0.48061(3) 0.02516(7) Uani 1 1 d . . .
I2 I 0.42157(4) 0.658797(17) 0.82674(6) 0.03343(12) Uani 1 1 d . . .
I4 I 0.36683(4) 0.542202(18) 0.78317(6) 0.03758(12) Uani 1 1 d . . .
I5 I 0.10038(4) 0.63800(2) 0.87371(6) 0.03812(12) Uani 1 1 d . . .
I6 I 0.01989(5) 0.55598(2) 0.64352(8) 0.05654(17) Uani 1 1 d . . .
N5 N 0.3353(5) 0.6296(2) 0.3719(8) 0.0326(14) Uani 1 1 d . . .
N7 N 0.2106(5) 0.3783(2) 0.0868(7) 0.0273(13) Uani 1 1 d . . .
C2AA C 0.2552(6) 0.4771(2) 0.1935(9) 0.0280(15) Uani 1 1 d . . .
C0AA C 0.2387(6) 0.6087(3) 0.3673(9) 0.0325(16) Uani 1 1 d . . .
H0AA H 0.1894 0.6282 0.4049 0.039 Uiso 1 1 calc R . .
C1AA C 0.2797(6) 0.5308(2) 0.2544(9) 0.0301(15) Uani 1 1 d . . .
C17 C 0.2080(6) 0.5598(3) 0.3100(9) 0.0336(16) Uani 1 1 d . . .
H17 H 0.1399 0.5469 0.3093 0.040 Uiso 1 1 calc R . .
C18 C 0.3251(7) 0.4382(3) 0.2644(10) 0.0395(18) Uani 1 1 d . . .
H18 H 0.3891 0.4453 0.3503 0.047 Uiso 1 1 calc R . .
C19 C 0.1610(6) 0.4654(3) 0.0655(9) 0.0340(16) Uani 1 1 d . . .
H19 H 0.1112 0.4909 0.0160 0.041 Uiso 1 1 calc R . .
C20 C 0.1418(6) 0.4156(3) 0.0124(9) 0.0327(16) Uani 1 1 d . . .
H20 H 0.0800 0.4078 -0.0767 0.039 Uiso 1 1 calc R . .
C13 C 0.3017(6) 0.3886(3) 0.2098(10) 0.0359(17) Uani 1 1 d . . .
H13 H 0.3496 0.3624 0.2590 0.043 Uiso 1 1 calc R . .
C14 C 0.3799(7) 0.5513(3) 0.2586(11) 0.045(2) Uani 1 1 d . . .
H14 H 0.4304 0.5323 0.2219 0.054 Uiso 1 1 calc R . .
C16 C 0.4042(7) 0.6006(3) 0.3184(12) 0.053(2) Uani 1 1 d . . .
H16 H 0.4722 0.6141 0.3214 0.063 Uiso 1 1 calc R . .
C12 C 0.1858(6) 0.3241(2) 0.0300(9) 0.0331(17) Uani 1 1 d . . .
H12A H 0.1122 0.3155 0.0320 0.040 Uiso 1 1 calc R . .
H12B H 0.2365 0.3015 0.1081 0.040 Uiso 1 1 calc R . .
C3AA C 0.1950(6) 0.3161(2) -0.1475(9) 0.0272(15) Uani 1 1 d . . .
C11 C 0.1010(6) 0.3147(3) -0.2847(10) 0.0359(17) Uani 1 1 d . . .
H11 H 0.0325 0.3178 -0.2668 0.043 Uiso 1 1 calc R . .
C4AA C 0.2959(5) 0.3093(2) -0.1772(8) 0.0225(13) Uani 1 1 d . . .
H4AA H 0.3594 0.3085 -0.0861 0.027 Uiso 1 1 calc R . .
C6 C 0.3033(5) 0.3036(2) -0.3404(8) 0.0182(12) Uani 1 1 d . . .
C8 C 0.2083(6) 0.3044(2) -0.4745(9) 0.0279(14) Uani 1 1 d . . .
H8 H 0.2125 0.3021 -0.5851 0.033 Uiso 1 1 calc R . .
C9 C 0.1086(6) 0.3087(3) -0.4461(10) 0.0365(17) Uani 1 1 d . . .
H9 H 0.0452 0.3076 -0.5372 0.044 Uiso 1 1 calc R . .
I1 I 0.17057(4) 0.729770(19) 1.10669(6) 0.03525(12) Uani 1 1 d . . .
I0AA I 0.31292(6) 0.44009(2) 0.73097(9) 0.05890(19) Uani 1 1 d . . .
O3 O 0.5818(4) 0.6959(2) 0.5196(6) 0.0339(12) Uani 1 1 d . . .
O4 O 0.5045(4) 0.78457(18) 0.7519(6) 0.0320(11) Uani 1 1 d . . .
C5 C 0.5861(5) 0.7030(2) 0.3694(8) 0.0225(13) 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
Pb1 O3 2.446(5) . ?
Pb1 N5 2.585(5) . ?
Pb1 O4 2.689(5) 4_575 ?
Pb1 I2 3.2092(7) . ?
I2 I4 3.1292(9) . ?
I4 I0AA 2.7632(9) . ?
I5 I6 2.8508(9) . ?
I5 I1 3.0428(9) . ?
N5 C16 1.330(10) . ?
N5 C0AA 1.339(9) . ?
N7 C13 1.328(10) . ?
N7 C20 1.338(9) . ?
N7 C12 1.499(8) . ?
C2AA C18 1.367(10) . ?
C2AA C19 1.383(10) . ?
C2AA C1AA 1.494(9) . ?
C0AA C17 1.381(9) . ?
C1AA C17 1.366(9) . ?
C1AA C14 1.377(10) . ?
C18 C13 1.378(10) . ?
C19 C20 1.374(9) . ?
C14 C16 1.385(11) . ?
C12 C3AA 1.514(9) . ?
C3AA C4AA 1.389(9) . ?
C3AA C11 1.389(10) . ?
C11 C9 1.370(10) . ?
C4AA C6 1.382(8) . ?
C6 C8 1.381(9) . ?
C6 C5 1.507(8) 3_665 ?
C8 C9 1.362(9) . ?
O3 C5 1.267(7) . ?
O4 C5 1.241(8) 4_576 ?
O4 Pb1 2.689(4) 4_576 ?
C5 O4 1.241(8) 4_575 ?
C5 C6 1.507(8) 3_665 ?

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
O3 Pb1 N5 87.66(19) . . ?
O3 Pb1 O4 50.39(15) . 4_575 ?
N5 Pb1 O4 81.75(17) . 4_575 ?
O3 Pb1 I2 83.54(11) . . ?
N5 Pb1 I2 77.61(13) . . ?
O4 Pb1 I2 130.02(11) 4_575 . ?
I4 I2 Pb1 115.43(2) . . ?
I0AA I4 I2 177.58(3) . . ?
I6 I5 I1 175.74(3) . . ?
C16 N5 C0AA 116.6(6) . . ?
C16 N5 Pb1 120.2(5) . . ?
C0AA N5 Pb1 123.3(4) . . ?
C13 N7 C20 120.7(6) . . ?
C13 N7 C12 119.3(6) . . ?
C20 N7 C12 119.9(6) . . ?
C18 C2AA C19 118.3(6) . . ?
C18 C2AA C1AA 120.7(7) . . ?
C19 C2AA C1AA 121.0(6) . . ?
N5 C0AA C17 123.8(6) . . ?
C17 C1AA C14 118.7(7) . . ?
C17 C1AA C2AA 122.8(6) . . ?
C14 C1AA C2AA 118.5(6) . . ?
C1AA C17 C0AA 118.7(7) . . ?
C2AA C18 C13 120.7(8) . . ?
C20 C19 C2AA 119.2(7) . . ?
N7 C20 C19 121.0(7) . . ?
N7 C13 C18 120.0(7) . . ?
C1AA C14 C16 118.8(7) . . ?
N5 C16 C14 123.4(8) . . ?
N7 C12 C3AA 111.3(5) . . ?
C4AA C3AA C11 118.6(6) . . ?
C4AA C3AA C12 121.6(7) . . ?
C11 C3AA C12 119.8(6) . . ?
C9 C11 C3AA 120.3(6) . . ?
C6 C4AA C3AA 120.9(6) . . ?
C8 C6 C4AA 118.9(6) . . ?
C8 C6 C5 121.2(6) . 3_665 ?
C4AA C6 C5 119.8(6) . 3_665 ?
C9 C8 C6 120.6(6) . . ?
C8 C9 C11 120.6(7) . . ?
C5 O3 Pb1 98.9(4) . . ?
C5 O4 Pb1 88.1(4) 4_576 4_576 ?
O4 C5 O3 122.3(6) 4_575 . ?
O4 C5 C6 121.2(6) 4_575 3_665 ?
O3 C5 C6 116.5(6) . 3_665 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.210
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1503953'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 I3 N4 O5 Pb, I3, 0.5(I2)'
_chemical_formula_sum            'C36 H30 I7 N4 O5 Pb'
_chemical_formula_weight         1694.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      ' triclinic'
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3858(17)
_cell_length_b                   15.738(3)
_cell_length_c                   18.332(4)
_cell_angle_alpha                112.14(3)
_cell_angle_beta                 98.33(3)
_cell_angle_gamma                96.94(3)
_cell_volume                     2176.4(10
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1534
_exptl_absorpt_coefficient_mu    8.885
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_T_max  0.169
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21280
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1284
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9965
_reflns_number_gt                6313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9720
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_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 0.90418(4) 0.10737(2) 0.49145(2) 0.03372(13) Uani 1 1 d . . .
I2 I 1.26530(10) 0.16792(6) 0.07852(5) 0.0651(3) Uani 1 1 d . . .
I3 I 1.94390(9) 0.43983(6) 0.03297(5) 0.0680(3) Uani 1 1 d . . .
I6 I 1.38724(12) 0.30808(7) 0.01805(6) 0.0756(3) Uani 1 1 d . . .
I7 I 1.13957(12) 0.02924(8) 0.13424(7) 0.0794(3) Uani 1 1 d . . .
O2 O 1.0767(8) 0.0001(5) 0.4252(4) 0.0374(15) Uani 1 1 d . . .
O4 O 0.8580(8) -0.0154(6) 0.3339(4) 0.0464(18) Uani 1 1 d . . .
C12 C 0.9991(11) -0.0341(7) 0.3517(6) 0.035(2) Uani 1 1 d . . .
C15 C 1.2411(11) -0.0841(7) 0.2969(6) 0.037(2) Uani 1 1 d . . .
H15 H 1.3078 -0.0447 0.3464 0.044 Uiso 1 1 calc R . .
C19 C 1.0732(11) -0.0913(6) 0.2868(6) 0.032(2) Uani 1 1 d . . .
C0AA C 1.0417(12) -0.2067(8) 0.1534(6) 0.048(3) Uani 1 1 d . . .
H0AA H 0.9734 -0.2508 0.1063 0.057 Uiso 1 1 calc R . .
C13 C 1.2100(12) -0.1973(7) 0.1618(6) 0.041(2) Uani 1 1 d . . .
H13 H 1.2545 -0.2325 0.1192 0.049 Uiso 1 1 calc R . .
C1AA C 1.3129(11) -0.1354(7) 0.2336(6) 0.037(2) Uani 1 1 d . . .
C16 C 0.9748(12) -0.1520(7) 0.2136(6) 0.040(2) Uani 1 1 d . . .
H16 H 0.8618 -0.1553 0.2055 0.048 Uiso 1 1 calc R . .
N6 N 1.5483(9) -0.0427(6) 0.2151(5) 0.0367(19) Uani 1 1 d . . .
C2AA C 1.4950(11) -0.1174(7) 0.2424(6) 0.038(2) Uani 1 1 d . . .
H2AA H 1.5472 -0.0986 0.2984 0.046 Uiso 1 1 calc R . .
H2AB H 1.5292 -0.1744 0.2108 0.046 Uiso 1 1 calc R . .
C20 C 1.6570(12) 0.0978(8) 0.1684(7) 0.046(3) Uani 1 1 d . . .
C7 C 1.5714(13) 0.0461(8) 0.2670(6) 0.047(3) Uani 1 1 d . . .
H7 H 1.5527 0.0604 0.3187 0.057 Uiso 1 1 calc R . .
C3AA C 1.6227(14) 0.1164(8) 0.2438(7) 0.052(3) Uani 1 1 d . . .
H3AA H 1.6349 0.1782 0.2798 0.062 Uiso 1 1 calc R . .
C4AA C 1.6322(17) 0.0068(9) 0.1173(7) 0.066(4) Uani 1 1 d . . .
H4AA H 1.6536 -0.0095 0.0659 0.079 Uiso 1 1 calc R . .
O0AA O 1.1751(8) 0.1739(5) 0.5799(4) 0.0427(17) Uani 1 1 d . . .
O5 O 0.9996(8) 0.2570(6) 0.6362(5) 0.052(2) Uani 1 1 d . . .
C17 C 1.1389(12) 0.2393(7) 0.6372(6) 0.038(2) Uani 1 1 d . . .
C5 C 1.2754(10) 0.3005(6) 0.7091(6) 0.031(2) Uani 1 1 d . . .
C5AA C 1.4408(12) 0.3036(6) 0.7025(6) 0.036(2) Uani 1 1 d . . .
H5AA H 1.4680 0.2672 0.6545 0.043 Uiso 1 1 calc R . .
C11 C 1.3589(13) 0.4045(8) 0.8483(7) 0.049(3) Uani 1 1 d . . .
H11 H 1.3332 0.4369 0.8979 0.059 Uiso 1 1 calc R . .
C6AA C 1.2354(13) 0.3511(7) 0.7818(6) 0.042(2) Uani 1 1 d . . .
H6AA H 1.1259 0.3491 0.7860 0.051 Uiso 1 1 calc R . .
N3 N 1.7803(9) 0.4488(5) 0.7310(5) 0.0321(17) Uani 1 1 d . . .
C7AA C 1.5635(12) 0.3619(7) 0.7687(6) 0.036(2) Uani 1 1 d . . .
C8AA C 1.7398(11) 0.3734(7) 0.7615(6) 0.037(2) Uani 1 1 d . . .
H8AA H 1.7604 0.3147 0.7246 0.044 Uiso 1 1 calc R . .
H8AB H 1.8101 0.3900 0.8136 0.044 Uiso 1 1 calc R . .
C8 C 1.5219(13) 0.4094(7) 0.8403(6) 0.046(3) Uani 1 1 d . . .
H8 H 1.6045 0.4460 0.8849 0.055 Uiso 1 1 calc R . .
C9AA C 1.8692(15) 0.4924(8) 0.6322(7) 0.057(3) Uani 1 1 d . . .
H9AA H 1.9054 0.4753 0.5840 0.069 Uiso 1 1 calc R . .
C0BA C 1.8536(11) 0.5835(7) 0.6726(6) 0.034(2) Uani 1 1 d . . .
C2BA C 1.7658(15) 0.5360(8) 0.7714(7) 0.053(3) Uani 1 1 d . . .
H2BA H 1.7304 0.5512 0.8198 0.064 Uiso 1 1 calc R . .
C1BA C 1.8010(15) 0.6042(8) 0.7444(7) 0.055(3) Uani 1 1 d . . .
H1BA H 1.7897 0.6649 0.7743 0.066 Uiso 1 1 calc R . .
C14 C 1.8316(15) 0.4258(8) 0.6626(7) 0.052(3) Uani 1 1 d . . .
H14 H 1.8425 0.3645 0.6346 0.062 Uiso 1 1 calc R . .
C3BA C 1.8972(12) 0.6563(7) 0.6399(6) 0.039(2) Uani 1 1 d . . .
C5BA C 1.9193(19) 0.7484(8) 0.6868(8) 0.070(4) Uani 1 1 d . . .
H5BA H 1.9070 0.7689 0.7399 0.084 Uiso 1 1 calc R . .
C4BA C 1.910(2) 0.6317(9) 0.5636(9) 0.093(6) Uani 1 1 d . . .
H4BA H 1.8860 0.5687 0.5291 0.112 Uiso 1 1 calc R . .
N6BA N 1.9808(10) 0.7885(6) 0.5778(6) 0.042(2) Uani 1 1 d . . .
C7BA C 1.961(2) 0.8125(9) 0.6527(9) 0.082(5) Uani 1 1 d . . .
H7BA H 1.9768 0.8758 0.6852 0.099 Uiso 1 1 calc R . .
C9 C 1.957(2) 0.6960(9) 0.5350(9) 0.088(5) Uani 1 1 d . . .
H9 H 1.9739 0.6750 0.4825 0.106 Uiso 1 1 calc R . .
C0CA C 1.7192(12) 0.1709(9) 0.1441(7) 0.050(3) Uani 1 1 d . . .
C10 C 1.8498(16) 0.2257(12) 0.0577(10) 0.072(4) Uani 1 1 d . . .
H10 H 1.8997 0.2119 0.0136 0.086 Uiso 1 1 calc R . .
C9BA C 1.7125(15) 0.2643(10) 0.1836(9) 0.065(4) Uani 1 1 d . . .
H9BA H 1.6637 0.2820 0.2282 0.077 Uiso 1 1 calc R . .
N8BA N 1.8419(13) 0.3110(10) 0.0964(9) 0.074(4) Uani 1 1 d . . .
C1CA C 1.7894(15) 0.1511(12) 0.0764(9) 0.070(4) Uani 1 1 d . . .
H1CA H 1.7959 0.0901 0.0446 0.084 Uiso 1 1 calc R . .
C3CA C 1.7743(16) 0.3306(11) 0.1598(10) 0.070(4) Uani 1 1 d . . .
H3CA H 1.7687 0.3924 0.1893 0.084 Uiso 1 1 calc R . .
O1 O 1.3909(10) 0.0486(6) 0.5549(5) 0.057(2) Uani 1 1 d G . .
H1A H 1.3241 0.0858 0.5663 0.086 Uiso 1 1 d G . .
H1B H 1.4599 0.0674 0.5320 0.086 Uiso 1 1 d G . .
I0AA I 0.54972(14) 0.22012(6) 0.47573(6) 0.0723(3) Uani 1 1 d . . .
I1 I 0.59459(11) 0.37095(6) 0.41404(6) 0.0672(3) Uani 1 1 d . . .
I1AA I 0.64730(14) 0.51059(8) 0.35292(8) 0.0942(4) Uani 1 1 d . . .
C4 C 1.5732(16) -0.0638(9) 0.1429(7) 0.060(3) Uani 1 1 d . . .
H4 H 1.5521 -0.1261 0.1070 0.072 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 O0AA 2.442(6) . ?
Pb1 O2 2.443(7) . ?
Pb1 N6BA 2.601(8) 2_866 ?
Pb1 O2 2.677(7) 2_756 ?
Pb1 O5 2.729(8) . ?
Pb1 O4 2.741(8) . ?
I2 I7 2.8904(16) . ?
I2 I6 2.9610(16) . ?
I3 I3 2.749(2) 2_965 ?
O2 C12 1.281(11) . ?
O2 Pb1 2.677(7) 2_756 ?
O4 C12 1.280(11) . ?
C12 C19 1.468(13) . ?
C15 C19 1.378(13) . ?
C15 C1AA 1.406(14) . ?
C19 C16 1.384(12) . ?
C0AA C16 1.362(15) . ?
C0AA C13 1.381(14) . ?
C13 C1AA 1.388(14) . ?
C1AA C2AA 1.493(13) . ?
N6 C4 1.292(14) . ?
N6 C7 1.333(13) . ?
N6 C2AA 1.489(12) . ?
C20 C4AA 1.354(16) . ?
C20 C3AA 1.382(15) . ?
C20 C0CA 1.450(15) . ?
C7 C3AA 1.371(16) . ?
C4AA C4 1.423(17) . ?
O0AA C17 1.267(12) . ?
O5 C17 1.232(12) . ?
C17 C5 1.522(13) . ?
C5 C6AA 1.385(14) . ?
C5 C5AA 1.405(13) . ?
C5AA C7AA 1.394(13) . ?
C11 C6AA 1.385(14) . ?
C11 C8 1.392(15) . ?
N3 C14 1.318(13) . ?
N3 C2BA 1.323(13) . ?
N3 C8AA 1.514(12) . ?
C7AA C8 1.364(14) . ?
C7AA C8AA 1.499(13) . ?
C9AA C0BA 1.377(15) . ?
C9AA C14 1.385(16) . ?
C0BA C1BA 1.384(15) . ?
C0BA C3BA 1.511(13) . ?
C2BA C1BA 1.360(15) . ?
C3BA C4BA 1.328(17) . ?
C3BA C5BA 1.350(15) . ?
C5BA C7BA 1.409(16) . ?
C4BA C9 1.349(17) . ?
N6BA C7BA 1.321(17) . ?
N6BA C9 1.341(15) . ?
N6BA Pb1 2.601(8) 2_866 ?
C0CA C9BA 1.385(18) . ?
C0CA C1CA 1.395(17) . ?
C10 N8BA 1.276(19) . ?
C10 C1CA 1.400(18) . ?
C9BA C3CA 1.351(17) . ?
N8BA C3CA 1.315(19) . ?
I0AA I1 2.9976(14) . ?
I1 I1AA 2.8364(14) . ?

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
O0AA Pb1 O2 76.4(2) . . ?
O0AA Pb1 N6BA 81.2(3) . 2_866 ?
O2 Pb1 N6BA 85.8(3) . 2_866 ?
O0AA Pb1 O2 77.6(2) . 2_756 ?
O2 Pb1 O2 77.1(2) . 2_756 ?
N6BA Pb1 O2 155.3(2) 2_866 2_756 ?
O0AA Pb1 O5 49.9(2) . . ?
O2 Pb1 O5 126.2(2) . . ?
N6BA Pb1 O5 89.2(3) 2_866 . ?
O2 Pb1 O5 86.8(2) 2_756 . ?
O0AA Pb1 O4 123.0(2) . . ?
O2 Pb1 O4 50.2(2) . . ?
N6BA Pb1 O4 76.9(3) 2_866 . ?
O2 Pb1 O4 104.4(2) 2_756 . ?
O5 Pb1 O4 165.7(2) . . ?
I7 I2 I6 178.60(4) . . ?
C12 O2 Pb1 101.6(6) . . ?
C12 O2 Pb1 120.6(6) . 2_756 ?
Pb1 O2 Pb1 102.9(2) . 2_756 ?
C12 O4 Pb1 87.7(6) . . ?
O4 C12 O2 120.0(9) . . ?
O4 C12 C19 119.2(9) . . ?
O2 C12 C19 120.8(8) . . ?
C19 C15 C1AA 121.0(8) . . ?
C15 C19 C16 119.0(9) . . ?
C15 C19 C12 120.8(8) . . ?
C16 C19 C12 120.1(8) . . ?
C16 C0AA C13 120.5(9) . . ?
C0AA C13 C1AA 120.3(10) . . ?
C13 C1AA C15 118.2(9) . . ?
C13 C1AA C2AA 121.6(9) . . ?
C15 C1AA C2AA 120.0(9) . . ?
C0AA C16 C19 120.8(9) . . ?
C4 N6 C7 121.0(10) . . ?
C4 N6 C2AA 120.6(9) . . ?
C7 N6 C2AA 118.4(9) . . ?
N6 C2AA C1AA 110.7(8) . . ?
C4AA C20 C3AA 116.7(10) . . ?
C4AA C20 C0CA 120.5(11) . . ?
C3AA C20 C0CA 122.7(11) . . ?
N6 C7 C3AA 119.7(10) . . ?
C7 C3AA C20 121.8(11) . . ?
C20 C4AA C4 119.6(11) . . ?
C17 O0AA Pb1 99.8(6) . . ?
C17 O5 Pb1 87.1(6) . . ?
O5 C17 O0AA 123.1(9) . . ?
O5 C17 C5 118.7(10) . . ?
O0AA C17 C5 118.2(9) . . ?
C6AA C5 C5AA 120.3(8) . . ?
C6AA C5 C17 119.3(8) . . ?
C5AA C5 C17 120.4(9) . . ?
C7AA C5AA C5 119.3(9) . . ?
C6AA C11 C8 119.4(10) . . ?
C11 C6AA C5 119.8(9) . . ?
C14 N3 C2BA 120.0(9) . . ?
C14 N3 C8AA 118.5(8) . . ?
C2BA N3 C8AA 121.5(9) . . ?
C8 C7AA C5AA 119.5(9) . . ?
C8 C7AA C8AA 119.9(9) . . ?
C5AA C7AA C8AA 120.6(9) . . ?
C7AA C8AA N3 110.5(8) . . ?
C7AA C8 C11 121.7(9) . . ?
C0BA C9AA C14 120.8(10) . . ?
C9AA C0BA C1BA 116.5(10) . . ?
C9AA C0BA C3BA 120.7(9) . . ?
C1BA C0BA C3BA 122.8(9) . . ?
N3 C2BA C1BA 122.0(10) . . ?
C2BA C1BA C0BA 120.2(11) . . ?
N3 C14 C9AA 120.5(10) . . ?
C4BA C3BA C5BA 117.9(10) . . ?
C4BA C3BA C0BA 121.0(10) . . ?
C5BA C3BA C0BA 121.0(10) . . ?
C3BA C5BA C7BA 118.0(12) . . ?
C3BA C4BA C9 121.4(12) . . ?
C7BA N6BA C9 114.2(10) . . ?
C7BA N6BA Pb1 129.5(7) . 2_866 ?
C9 N6BA Pb1 115.7(8) . 2_866 ?
N6BA C7BA C5BA 124.4(13) . . ?
N6BA C9 C4BA 123.8(13) . . ?
C9BA C0CA C1CA 114.3(12) . . ?
C9BA C0CA C20 124.2(11) . . ?
C1CA C0CA C20 121.5(13) . . ?
N8BA C10 C1CA 125.3(15) . . ?
C3CA C9BA C0CA 122.4(14) . . ?
C10 N8BA C3CA 117.2(13) . . ?
C0CA C1CA C10 118.1(15) . . ?
N8BA C3CA C9BA 122.6(15) . . ?
I1AA I1 I0AA 177.72(5) . . ?
N6 C4 C4AA 121.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.274
