# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sa

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 N12 O16 Pb2'
_chemical_formula_weight         1263.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   29.958(4)
_cell_length_b                   29.958(4)
_cell_length_c                   15.570(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12102(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      1.526
_cell_measurement_theta_max      26.042

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5580
_exptl_absorpt_coefficient_mu    6.318
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3647
_exptl_absorpt_correction_T_max  0.5177
_exptl_absorpt_process_details   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 saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28962
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         26.05
_reflns_number_total             5312
_reflns_number_gt                4553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0713P)²+135.1313P] 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       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5312
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.248179(12) 0.119279(12) 0.759039(19) 0.04139(17) Uani 1 1 d . . .
O1 O 0.2074(2) 0.0487(2) 0.8713(4) 0.0477(14) Uani 1 1 d . . .
O2 O 0.2668(2) 0.1992(2) 0.6669(4) 0.0500(14) Uani 1 1 d . . .
N1 N 0.1653(3) -0.0609(3) 1.1326(5) 0.0467(17) Uani 1 1 d . . .
N2 N 0.2843(3) 0.0886(2) 0.9485(4) 0.0425(15) Uani 1 1 d . . .
N3 N 0.3037(2) 0.1244(2) 0.8820(4) 0.0363(14) Uani 1 1 d . . .
N4 N 0.3365(2) 0.1958(2) 0.7638(4) 0.0378(14) Uani 1 1 d . . .
N5 N 0.3534(3) 0.2325(2) 0.6988(4) 0.0389(15) Uani 1 1 d . . .
N6 N 0.3592(3) 0.3464(3) 0.4594(5) 0.0529(18) Uani 1 1 d . . .
C1 C 0.2951(3) 0.2701(4) 0.5296(5) 0.048(2) Uani 1 1 d . . .
H1 H 0.2608 0.2440 0.5320 0.058 Uiso 1 1 calc R . .
C2 C 0.3114(4) 0.3074(4) 0.4679(6) 0.057(2) Uani 1 1 d . . .
H2 H 0.2870 0.3054 0.4287 0.068 Uiso 1 1 calc R . .
C3 C 0.3937(4) 0.3481(3) 0.5163(6) 0.049(2) Uani 1 1 d . . .
H3 H 0.4277 0.3747 0.5120 0.059 Uiso 1 1 calc R . .
C4 C 0.3807(3) 0.3121(3) 0.5811(5) 0.0415(18) Uani 1 1 d . . .
H4 H 0.4057 0.3149 0.6197 0.050 Uiso 1 1 calc R . .
C5 C 0.3306(3) 0.2718(3) 0.5883(5) 0.0409(18) Uani 1 1 d . . .
C6 C 0.3147(3) 0.2313(3) 0.6552(5) 0.0403(18) Uani 1 1 d . . .
C7 C 0.3707(3) 0.1982(3) 0.8169(5) 0.0376(17) Uani 1 1 d . . .
C8 C 0.4267(3) 0.2383(3) 0.8152(5) 0.047(2) Uani 1 1 d . . .
H8A H 0.4362 0.2562 0.8691 0.071 Uiso 1 1 calc R . .
H8B H 0.4329 0.2623 0.7697 0.071 Uiso 1 1 calc R . .
H8C H 0.4469 0.2220 0.8058 0.071 Uiso 1 1 calc R . .
C9 C 0.3512(3) 0.1581(3) 0.8850(5) 0.0407(18) Uani 1 1 d . . .
C10 C 0.3884(4) 0.1603(4) 0.9525(6) 0.054(2) Uani 1 1 d . . .
H10A H 0.3742 0.1274 0.9806 0.081 Uiso 1 1 calc R . .
H10B H 0.3941 0.1863 0.9941 0.081 Uiso 1 1 calc R . .
H10C H 0.4205 0.1685 0.9259 0.081 Uiso 1 1 calc R . .
C11 C 0.2357(3) 0.0527(3) 0.9351(5) 0.0421(18) Uani 1 1 d . . .
C12 C 0.2124(3) 0.0134(3) 1.0034(6) 0.0452(19) Uani 1 1 d . . .
C13 C 0.2412(4) 0.0035(3) 1.0626(6) 0.051(2) Uani 1 1 d . . .
H13 H 0.2770 0.0220 1.0601 0.061 Uiso 1 1 calc R . .
C14 C 0.2168(3) -0.0336(3) 1.1248(6) 0.050(2) Uani 1 1 d . . .
H14 H 0.2368 -0.0401 1.1630 0.060 Uiso 1 1 calc R . .
C15 C 0.1369(4) -0.0515(4) 1.0758(8) 0.074(3) Uani 1 1 d . . .
H15 H 0.1012 -0.0694 1.0812 0.089 Uiso 1 1 calc R . .
C16 C 0.1591(4) -0.0161(4) 1.0094(8) 0.070(3) Uani 1 1 d . . .
H16 H 0.1384 -0.0121 0.9692 0.084 Uiso 1 1 calc R . .
O3 O 0.1443(3) 0.2946(3) 0.8969(5) 0.081(2) Uani 1 1 d . . .
H3A H 0.1246 0.2622 0.9019 0.121 Uiso 1 1 d R . .
H3B H 0.1729 0.3024 0.9203 0.121 Uiso 1 1 d R . .
O4 O 0.1003(3) 0.3493(3) 0.9825(5) 0.087(2) Uani 1 1 d . . .
H4A H 0.0727 0.3377 0.9535 0.131 Uiso 1 1 d R . .
H4B H 0.0921 0.3376 1.0333 0.131 Uiso 1 1 d R . .
O5 O 0.1827(3) 0.2139(3) 0.6845(5) 0.086(2) Uani 1 1 d . . .
H5A H 0.2066 0.2064 0.6840 0.130 Uiso 1 1 d R . .
H5B H 0.1558 0.1884 0.6637 0.130 Uiso 1 1 d R . .
O6 O 0.0199(6) 0.1313(8) 0.5823(12) 0.104(6) Uani 0.50 1 d P . .
O7 O 0.1091(7) 0.1277(5) 0.5888(12) 0.086(5) Uani 0.50 1 d P . .
O8 O 0.0579(8) 0.0969(7) 0.8814(19) 0.143(10) Uani 0.50 1 d P . .
O10 O 0.1365(7) 0.0728(9) 0.708(2) 0.169(14) Uani 0.50 1 d P . .
O11 O 0.0246(6) 0.1791(7) 0.7384(10) 0.079(5) Uani 0.50 1 d P . .
O13 O 0.1140(4) 0.1988(4) 0.8168(8) 0.048(3) Uani 0.50 1 d P . .


_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 N1 2.468(7) 12_557 ?
Pb1 N4 2.489(6) . ?
Pb1 N3 2.490(6) . ?
Pb1 O1 2.536(6) . ?
Pb1 O2 2.602(6) . ?
O1 C11 1.274(10) . ?
O2 C6 1.281(10) . ?
N1 C14 1.342(11) . ?
N1 C15 1.350(12) . ?
N1 Pb1 2.468(7) 11_557 ?
N2 C11 1.325(11) . ?
N2 N3 1.392(9) . ?
N3 C9 1.268(10) . ?
N4 C7 1.290(10) . ?
N4 N5 1.391(9) . ?
N5 C6 1.327(10) . ?
N6 C2 1.326(12) . ?
N6 C3 1.343(12) . ?
C1 C2 1.365(13) . ?
C1 C5 1.383(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.384(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(11) . ?
C7 C9 1.486(11) . ?
C7 C8 1.499(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.509(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.477(11) . ?
C12 C16 1.388(13) . ?
C12 C13 1.393(12) . ?
C13 C14 1.378(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O3 H3A 0.8504 . ?
O3 H3B 0.8496 . ?
O4 H4A 0.8503 . ?
O4 H4B 0.8500 . ?
O5 H5A 0.8497 . ?
O5 H5B 0.8501 . ?

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
N1 Pb1 N4 85.6(2) 12_557 . ?
N1 Pb1 N3 78.3(2) 12_557 . ?
N4 Pb1 N3 63.3(2) . . ?
N1 Pb1 O1 80.9(2) 12_557 . ?
N4 Pb1 O1 126.48(19) . . ?
N3 Pb1 O1 63.3(2) . . ?
N1 Pb1 O2 81.7(2) 12_557 . ?
N4 Pb1 O2 61.90(19) . . ?
N3 Pb1 O2 122.5(2) . . ?
O1 Pb1 O2 159.89(19) . . ?
C11 O1 Pb1 116.0(5) . . ?
C6 O2 Pb1 114.3(5) . . ?
C14 N1 C15 117.8(8) . . ?
C14 N1 Pb1 124.2(6) . 11_557 ?
C15 N1 Pb1 118.0(6) . 11_557 ?
C11 N2 N3 112.0(6) . . ?
C9 N3 N2 117.0(7) . . ?
C9 N3 Pb1 121.9(5) . . ?
N2 N3 Pb1 121.1(5) . . ?
C7 N4 N5 117.2(7) . . ?
C7 N4 Pb1 121.3(5) . . ?
N5 N4 Pb1 120.4(4) . . ?
C6 N5 N4 112.5(7) . . ?
C2 N6 C3 116.1(8) . . ?
C2 C1 C5 118.8(9) . . ?
C2 C1 H1 120.6 . . ?
C5 C1 H1 120.6 . . ?
N6 C2 C1 125.3(9) . . ?
N6 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
N6 C3 C4 122.7(8) . . ?
N6 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C1 C5 C4 117.2(8) . . ?
C1 C5 C6 120.6(8) . . ?
C4 C5 C6 122.2(7) . . ?
O2 C6 N5 125.7(8) . . ?
O2 C6 C5 119.5(7) . . ?
N5 C6 C5 114.8(7) . . ?
N4 C7 C9 115.7(7) . . ?
N4 C7 C8 125.0(7) . . ?
C9 C7 C8 119.3(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 116.5(7) . . ?
N3 C9 C10 124.9(8) . . ?
C7 C9 C10 118.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 N2 127.6(8) . . ?
O1 C11 C12 117.3(8) . . ?
N2 C11 C12 115.1(7) . . ?
C16 C12 C13 117.3(8) . . ?
C16 C12 C11 119.4(8) . . ?
C13 C12 C11 123.3(8) . . ?
C14 C13 C12 120.1(9) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N1 C14 C13 122.6(8) . . ?
N1 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N1 C15 C16 122.4(9) . . ?
N1 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C12 C16 C15 119.7(9) . . ?
C12 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
H3A O3 H3B 107.7 . . ?
H4A O4 H4B 107.7 . . ?
H5A O5 H5B 107.7 . . ?

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
N1 Pb1 O1 C11 -79.3(6) 12_557 . . . ?
N4 Pb1 O1 C11 -1.7(7) . . . . ?
N3 Pb1 O1 C11 2.1(5) . . . . ?
O2 Pb1 O1 C11 -110.1(7) . . . . ?
N1 Pb1 O2 C6 106.1(6) 12_557 . . . ?
N4 Pb1 O2 C6 16.8(5) . . . . ?
N3 Pb1 O2 C6 35.8(6) . . . . ?
O1 Pb1 O2 C6 136.9(6) . . . . ?
C11 N2 N3 C9 -174.4(7) . . . . ?
C11 N2 N3 Pb1 2.5(8) . . . . ?
N1 Pb1 N3 C9 -100.1(6) 12_557 . . . ?
N4 Pb1 N3 C9 -9.1(6) . . . . ?
O1 Pb1 N3 C9 174.3(6) . . . . ?
O2 Pb1 N3 C9 -27.9(7) . . . . ?
N1 Pb1 N3 N2 83.3(5) 12_557 . . . ?
N4 Pb1 N3 N2 174.2(6) . . . . ?
O1 Pb1 N3 N2 -2.4(5) . . . . ?
O2 Pb1 N3 N2 155.4(5) . . . . ?
N1 Pb1 N4 C7 89.8(6) 12_557 . . . ?
N3 Pb1 N4 C7 10.7(6) . . . . ?
O1 Pb1 N4 C7 14.5(7) . . . . ?
O2 Pb1 N4 C7 172.8(7) . . . . ?
N1 Pb1 N4 N5 -102.6(5) 12_557 . . . ?
N3 Pb1 N4 N5 178.3(6) . . . . ?
O1 Pb1 N4 N5 -177.9(5) . . . . ?
O2 Pb1 N4 N5 -19.6(5) . . . . ?
C7 N4 N5 C6 -171.2(7) . . . . ?
Pb1 N4 N5 C6 20.8(8) . . . . ?
C3 N6 C2 C1 0.7(14) . . . . ?
C5 C1 C2 N6 -0.6(14) . . . . ?
C2 N6 C3 C4 -0.8(13) . . . . ?
N6 C3 C4 C5 0.9(13) . . . . ?
C2 C1 C5 C4 0.7(12) . . . . ?
C2 C1 C5 C6 -178.6(8) . . . . ?
C3 C4 C5 C1 -0.8(11) . . . . ?
C3 C4 C5 C6 178.5(7) . . . . ?
Pb1 O2 C6 N5 -14.6(10) . . . . ?
Pb1 O2 C6 C5 166.0(5) . . . . ?
N4 N5 C6 O2 -2.9(11) . . . . ?
N4 N5 C6 C5 176.5(6) . . . . ?
C1 C5 C6 O2 -10.7(11) . . . . ?
C4 C5 C6 O2 170.1(7) . . . . ?
C1 C5 C6 N5 169.9(7) . . . . ?
C4 C5 C6 N5 -9.3(11) . . . . ?
N5 N4 C7 C9 -179.5(6) . . . . ?
Pb1 N4 C7 C9 -11.6(9) . . . . ?
N5 N4 C7 C8 1.8(11) . . . . ?
Pb1 N4 C7 C8 169.7(6) . . . . ?
N2 N3 C9 C7 -176.0(6) . . . . ?
Pb1 N3 C9 C7 7.2(9) . . . . ?
N2 N3 C9 C10 3.3(11) . . . . ?
Pb1 N3 C9 C10 -173.5(6) . . . . ?
N4 C7 C9 N3 2.8(10) . . . . ?
C8 C7 C9 N3 -178.3(7) . . . . ?
N4 C7 C9 C10 -176.5(7) . . . . ?
C8 C7 C9 C10 2.3(11) . . . . ?
Pb1 O1 C11 N2 -1.9(11) . . . . ?
Pb1 O1 C11 C12 177.6(6) . . . . ?
N3 N2 C11 O1 -0.3(12) . . . . ?
N3 N2 C11 C12 -179.8(7) . . . . ?
O1 C11 C12 C16 -18.7(13) . . . . ?
N2 C11 C12 C16 160.8(9) . . . . ?
O1 C11 C12 C13 160.5(8) . . . . ?
N2 C11 C12 C13 -19.9(12) . . . . ?
C16 C12 C13 C14 -1.1(14) . . . . ?
C11 C12 C13 C14 179.7(8) . . . . ?
C15 N1 C14 C13 1.0(14) . . . . ?
Pb1 N1 C14 C13 178.8(7) 11_557 . . . ?
C12 C13 C14 N1 -1.3(14) . . . . ?
C14 N1 C15 C16 1.6(17) . . . . ?
Pb1 N1 C15 C16 -176.3(10) 11_557 . . . ?
C13 C12 C16 C15 3.6(17) . . . . ?
C11 C12 C16 C15 -177.1(10) . . . . ?
N1 C15 C16 C12 -4(2) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 22 3 ' '
2 0.000 0.000 0.500 183 16 ' '
3 0.333 0.667 0.167 178 16 ' '
4 0.333 0.667 0.667 21 3 ' '
5 0.667 0.333 -0.167 178 15 ' '
6 0.667 0.333 0.333 21 3 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.410
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.174
_database_code_depnum_ccdc_archive 'CCDC 972449'
