####################################################################### 
# 
# 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_Hajer
_audit_block_doi                 10.5517/ccdc.csd.cc140k2s
_database_code_depnum_ccdc_archive 'CCDC 1043214'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.solidstatesciences.2016.08.014 2016
_audit_update_record             
;
2015-01-12 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 I4 N2 Pb S2'
_chemical_formula_weight         1942.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   12.2840(8)
_cell_length_b                   12.3250(9)
_cell_length_c                   31.381(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.972(5)
_cell_angle_gamma                90.00
_cell_volume                     4750.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_absorpt_coefficient_mu    12.474
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38903
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         33.97
_reflns_number_total             9538
_reflns_number_gt                5607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0403P)²+19.0224P] 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     SHELXL
_refine_ls_extinction_coef       0.000099(6)
_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   0.511(13)
_refine_ls_number_reflns         9538
_refine_ls_number_parameters     381
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.016

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
S1 S 0.6035(3) 0.8713(3) 0.40735(14) 0.0706(11) Uani 1 1 d . . .
Pb1 Pb 0.20157(2) 0.37574(4) 0.101136(12) 0.02983(7) Uani 1 1 d . . .
Pb02 Pb 0.20150(2) -0.12404(4) 0.101177(13) 0.02976(7) Uani 1 1 d . . .
I003 I 0.19993(5) 0.35851(5) -0.00143(2) 0.04297(18) Uani 1 1 d . . .
I005 I 0.26194(5) 0.12522(4) 0.10178(2) 0.04150(17) Uani 1 1 d . . .
I006 I -0.04866(4) 0.31487(5) 0.10025(3) 0.04184(14) Uani 1 1 d . . .
I007 I 0.45160(4) 0.43573(5) 0.10243(3) 0.04234(14) Uani 1 1 d . . .
I3 I 0.14124(5) -0.37481(4) 0.10062(3) 0.04259(18) Uani 1 1 d . . .
I2 I 0.22157(5) -0.12908(5) 0.20350(2) 0.04323(18) Uani 1 1 d . . .
I1 I 0.20179(5) 0.39171(5) 0.20343(2) 0.03967(17) Uani 1 1 d . . .
C7 C -0.00473(17) 0.8497(6) 0.4207(2) 0.153(7) Uani 1 1 d D . .
C17 C 0.4705(4) 0.8323(2) 0.4230(2) 0.084(5) Uani 1 1 d D . .
C24 C 0.4488(11) 0.9099(10) 0.4981(4) 0.060(3) Uani 1 1 d . . .
H24A H 0.5224 0.9384 0.4982 0.089 Uiso 1 1 calc R . .
H24B H 0.4043 0.9574 0.5152 0.089 Uiso 1 1 calc R . .
I4 I 0.18026(5) -0.11973(6) -0.00118(2) 0.04216(18) Uani 1 1 d . . .
C36 C -0.0916(8) 0.9162(9) 0.4522(3) 0.051(3) Uani 1 1 d . . .
H36A H -0.0748 0.9931 0.4516 0.076 Uiso 1 1 calc R . .
H36B H -0.1651 0.9069 0.4410 0.076 Uiso 1 1 calc R . .
C37 C 0.42827(18) 0.7342(3) 0.40751(13) 0.031(2) Uani 1 1 d D . .
H37 H 0.3604 0.7030 0.4118 0.038 Uiso 1 1 calc R . .
N1 N 0.4490(6) 0.7983(6) 0.5166(3) 0.043(2) Uani 1 1 d . . .
H1A H 0.4746 0.8007 0.5433 0.065 Uiso 1 1 calc R . .
H1B H 0.4911 0.7553 0.5011 0.065 Uiso 1 1 calc R . .
H1C H 0.3814 0.7723 0.5164 0.065 Uiso 1 1 calc R . .
N2 N 0.0238(6) 0.8735(6) 0.5155(3) 0.048(3) Uani 1 1 d . . .
H2A H 0.0199 0.8511 0.5424 0.072 Uiso 1 1 calc R . .
H2B H 0.0540 0.9391 0.5149 0.072 Uiso 1 1 calc R . .
H2C H 0.0640 0.8273 0.5008 0.072 Uiso 1 1 calc R . .
C40 C -0.0873(9) 0.8788(10) 0.4965(5) 0.065(4) Uani 1 1 d . . .
H40A H -0.1197 0.8071 0.4978 0.098 Uiso 1 1 calc R . .
H40B H -0.1311 0.9270 0.5135 0.098 Uiso 1 1 calc R . .
C39 C 0.4034(8) 0.9064(9) 0.4522(3) 0.048(3) Uani 1 1 d . . .
H39A H 0.4027 0.9794 0.4406 0.072 Uiso 1 1 calc R . .
H39B H 0.3288 0.8806 0.4526 0.072 Uiso 1 1 calc R . .
C50 C 0.51826(16) 0.6944(3) 0.38320(16) 0.065(4) Uani 1 1 d D . .
H50 H 0.5123 0.6276 0.3696 0.078 Uiso 1 1 calc R . .
C51 C 0.6145(3) 0.7541(5) 0.3796(5) 0.096(5) Uani 1 1 d D . .
H51 H 0.6751 0.7328 0.3643 0.115 Uiso 1 1 calc R . .
S3 S -0.0738(4) 0.7249(4) 0.40829(16) 0.1002(16) Uani 1 1 d . . .
C54 C 0.0282(2) 0.7005(3) 0.3805(4) 0.088(5) Uani 1 1 d D . .
H54 H 0.0339 0.6369 0.3647 0.106 Uiso 1 1 calc R . .
C53 C 0.0989(2) 0.87582(18) 0.40588(12) 0.0212(16) Uani 1 1 d D . .
H53 H 0.1445 0.9349 0.4107 0.025 Uiso 1 1 calc R . .
C5T C 0.1101(3) 0.7794(2) 0.38050(17) 0.200(9) Uani 1 1 d D . .
H5T H 0.1718 0.7695 0.3641 0.239 Uiso 1 1 calc R . .
S7 S 0.4624(4) 0.4723(4) 0.29382(17) 0.1026(16) Uani 1 1 d . . .
C60 C 0.9535(2) 0.48283(15) 0.29595(11) 0.039(2) Uani 1 1 d D . .
H60 H 1.0188 0.4476 0.2906 0.047 Uiso 1 1 calc R . .
C61 C 0.87174(18) 0.4335(2) 0.32199(15) 0.097(6) Uani 1 1 d D . .
H61 H 0.8722 0.3660 0.3352 0.117 Uiso 1 1 calc R . .
C57 C 0.42592(17) 0.5924(6) 0.27900(16) 0.031(2) Uani 1 1 d D . .
C72 C 0.2822(2) 0.52936(15) 0.32354(13) 0.098(6) Uani 1 1 d D . .
H72 H 0.2170 0.5319 0.3381 0.118 Uiso 1 1 calc R . .
C63 C 0.9310(5) 0.5857(2) 0.27904(19) 0.034(2) Uani 1 1 d D . .
C64 C 0.4806(10) 0.6712(12) 0.2504(5) 0.074(4) Uani 1 1 d . . .
H64A H 0.5515 0.6891 0.2625 0.111 Uiso 1 1 calc R . .
H64B H 0.4379 0.7374 0.2492 0.111 Uiso 1 1 calc R . .
C65 C 0.9883(13) 0.6625(13) 0.2490(6) 0.093(5) Uani 1 1 d . . .
H65A H 0.9794 0.7356 0.2598 0.140 Uiso 1 1 calc R . .
H65B H 1.0655 0.6461 0.2504 0.140 Uiso 1 1 calc R . .
N3 N 0.9513(5) 0.5484(8) 0.1862(3) 0.048(2) Uani 1 1 d . . .
H3A H 0.9304 0.5498 0.1589 0.071 Uiso 1 1 calc R . .
H3B H 0.9043 0.5091 0.2010 0.071 Uiso 1 1 calc R . .
H3C H 1.0173 0.5189 0.1885 0.071 Uiso 1 1 calc R . .
N4 N 0.3803(7) 0.6228(6) 0.1859(3) 0.043(2) Uani 1 1 d . . .
H4A H 0.3809 0.5967 0.1595 0.064 Uiso 1 1 calc R . .
H4B H 0.3518 0.6891 0.1856 0.064 Uiso 1 1 calc R . .
H4C H 0.3405 0.5796 0.2022 0.064 Uiso 1 1 calc R . .
C66 C 0.9545(13) 0.6630(9) 0.2036(4) 0.063(4) Uani 1 1 d . . .
H66A H 1.0053 0.7060 0.1874 0.094 Uiso 1 1 calc R . .
H66B H 0.8830 0.6957 0.2006 0.094 Uiso 1 1 calc R . .
C67 C 0.4958(9) 0.6276(12) 0.2036(4) 0.070(5) Uani 1 1 d . . .
H67A H 0.5402 0.6767 0.1871 0.104 Uiso 1 1 calc R . .
H67B H 0.5293 0.5563 0.2037 0.104 Uiso 1 1 calc R . .
S4 S 0.8120(4) 0.6185(5) 0.2947(2) 0.125(2) Uani 1 1 d . . .
C69 C 0.7914(3) 0.5140(4) 0.3221(4) 0.078(4) Uani 1 1 d D . .
H69 H 0.7282 0.5059 0.3377 0.093 Uiso 1 1 calc R . .
C71 C 0.3270(2) 0.6159(3) 0.29850(14) 0.033(2) Uani 1 1 d D . .
H71 H 0.2926 0.6827 0.2955 0.040 Uiso 1 1 calc R . .
C70 C 0.3534(3) 0.4408(3) 0.3222(4) 0.102(5) Uani 1 1 d D . .
H70 H 0.3416 0.3742 0.3353 0.122 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
S1 C51 1.693(10) . ?
S1 C17 1.780(6) . ?
Pb1 I007 3.1587(7) . ?
Pb1 I3 3.1625(8) 1_565 ?
Pb1 I006 3.1638(6) . ?
Pb1 I005 3.1754(8) . ?
Pb1 I1 3.2160(8) . ?
Pb1 I003 3.2254(9) . ?
Pb02 I007 3.1578(7) 3_445 ?
Pb02 I005 3.1605(8) . ?
Pb02 I006 3.1606(6) 3_545 ?
Pb02 I3 3.1781(8) . ?
Pb02 I2 3.2169(9) . ?
Pb02 I4 3.2188(9) . ?
I006 Pb02 3.1606(6) 3_455 ?
I007 Pb02 3.1578(7) 3 ?
I3 Pb1 3.1625(8) 1_545 ?
C7 C53 1.3998(19) . ?
C7 C36 1.681(12) . ?
C7 S3 1.797(9) . ?
C17 C37 1.3999(19) . ?
C17 C39 1.543(11) . ?
C24 N1 1.492(14) . ?
C24 C39 1.535(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C36 C40 1.462(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C50 1.4397(19) . ?
C37 H37 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C40 1.481(15) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C50 C51 1.399(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
S3 C54 1.569(9) . ?
C54 C5T 1.3992(19) . ?
C54 H54 0.9300 . ?
C53 C5T 1.4389(19) . ?
C53 H53 0.9300 . ?
C5T H5T 0.9300 . ?
S7 C57 1.612(8) . ?
S7 C70 1.667(9) . ?
C60 C63 1.4002(19) . ?
C60 C61 1.4397(19) . ?
C60 H60 0.9300 . ?
C61 C69 1.3993(19) . ?
C61 H61 0.9300 . ?
C57 C71 1.4002(19) . ?
C57 C64 1.490(16) . ?
C72 C70 1.3993(19) . ?
C72 C71 1.4392(19) . ?
C72 H72 0.9300 . ?
C63 C65 1.518(18) . ?
C63 S4 1.603(8) . ?
C64 C67 1.58(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.48(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
N3 C66 1.514(14) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C67 1.516(15) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
S4 C69 1.571(10) . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C70 H70 0.9300 . ?

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
C51 S1 C17 89.6(3) . . ?
I007 Pb1 I3 90.01(2) . 1_565 ?
I007 Pb1 I006 179.71(3) . . ?
I3 Pb1 I006 90.166(18) 1_565 . ?
I007 Pb1 I005 90.037(18) . . ?
I3 Pb1 I005 179.91(3) 1_565 . ?
I006 Pb1 I005 89.784(19) . . ?
I007 Pb1 I1 89.34(2) . . ?
I3 Pb1 I1 86.66(2) 1_565 . ?
I006 Pb1 I1 90.44(2) . . ?
I005 Pb1 I1 93.27(2) . . ?
I007 Pb1 I003 91.02(2) . . ?
I3 Pb1 I003 93.52(2) 1_565 . ?
I006 Pb1 I003 89.19(2) . . ?
I005 Pb1 I003 86.55(2) . . ?
I1 Pb1 I003 179.59(2) . . ?
I007 Pb02 I005 90.083(19) 3_445 . ?
I007 Pb02 I006 179.66(3) 3_445 3_545 ?
I005 Pb02 I006 90.205(18) . 3_545 ?
I007 Pb02 I3 90.033(19) 3_445 . ?
I005 Pb02 I3 179.88(3) . . ?
I006 Pb02 I3 89.679(19) 3_545 . ?
I007 Pb02 I2 92.87(2) 3_445 . ?
I005 Pb02 I2 89.93(2) . . ?
I006 Pb02 I2 86.94(2) 3_545 . ?
I3 Pb02 I2 90.03(2) . . ?
I007 Pb02 I4 86.92(2) 3_445 . ?
I005 Pb02 I4 90.28(2) . . ?
I006 Pb02 I4 93.27(2) 3_545 . ?
I3 Pb02 I4 89.75(2) . . ?
I2 Pb02 I4 179.70(2) . . ?
Pb02 I005 Pb1 152.91(2) . . ?
Pb02 I006 Pb1 152.48(2) 3_455 . ?
Pb02 I007 Pb1 152.93(3) 3 . ?
Pb1 I3 Pb02 152.98(2) 1_545 . ?
C53 C7 C36 132.3(7) . . ?
C53 C7 S3 123.6(5) . . ?
C36 C7 S3 104.0(4) . . ?
C37 C17 C39 121.3(6) . . ?
C37 C17 S1 118.3(4) . . ?
C39 C17 S1 120.4(5) . . ?
N1 C24 C39 109.7(9) . . ?
N1 C24 H24A 109.7 . . ?
C39 C24 H24A 109.7 . . ?
N1 C24 H24B 109.7 . . ?
C39 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C40 C36 C7 113.0(8) . . ?
C40 C36 H36A 109.0 . . ?
C7 C36 H36A 109.0 . . ?
C40 C36 H36B 109.0 . . ?
C7 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C17 C37 C50 101.2(3) . . ?
C17 C37 H37 129.4 . . ?
C50 C37 H37 129.4 . . ?
C24 N1 H1A 109.5 . . ?
C24 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C24 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C40 N2 H2A 109.5 . . ?
C40 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C40 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C36 C40 N2 114.6(10) . . ?
C36 C40 H40A 108.6 . . ?
N2 C40 H40A 108.6 . . ?
C36 C40 H40B 108.6 . . ?
N2 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C24 C39 C17 112.6(8) . . ?
C24 C39 H39A 109.1 . . ?
C17 C39 H39A 109.1 . . ?
C24 C39 H39B 109.1 . . ?
C17 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C51 C50 C37 121.4(5) . . ?
C51 C50 H50 119.3 . . ?
C37 C50 H50 119.3 . . ?
C50 C51 S1 109.4(6) . . ?
C50 C51 H51 125.3 . . ?
S1 C51 H51 125.3 . . ?
C54 S3 C7 84.6(3) . . ?
C5T C54 S3 116.6(6) . . ?
C5T C54 H54 121.7 . . ?
S3 C54 H54 121.7 . . ?
C7 C53 C5T 95.2(4) . . ?
C7 C53 H53 132.4 . . ?
C5T C53 H53 132.4 . . ?
C54 C5T C53 119.9(5) . . ?
C54 C5T H5T 120.1 . . ?
C53 C5T H5T 120.0 . . ?
C57 S7 C70 98.4(3) . . ?
C63 C60 C61 117.6(3) . . ?
C63 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
C69 C61 C60 101.6(4) . . ?
C69 C61 H61 129.2 . . ?
C60 C61 H61 129.2 . . ?
C71 C57 C64 122.1(7) . . ?
C71 C57 S7 107.6(4) . . ?
C64 C57 S7 130.3(6) . . ?
C70 C72 C71 108.5(4) . . ?
C70 C72 H72 125.8 . . ?
C71 C72 H72 125.7 . . ?
C60 C63 C65 135.2(8) . . ?
C60 C63 S4 106.7(4) . . ?
C65 C63 S4 117.9(7) . . ?
C57 C64 C67 113.6(11) . . ?
C57 C64 H64A 108.8 . . ?
C67 C64 H64A 108.8 . . ?
C57 C64 H64B 108.8 . . ?
C67 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C63 118.5(12) . . ?
C66 C65 H65A 107.7 . . ?
C63 C65 H65A 107.7 . . ?
C66 C65 H65B 107.7 . . ?
C63 C65 H65B 107.7 . . ?
H65A C65 H65B 107.1 . . ?
C66 N3 H3A 109.4 . . ?
C66 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C66 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C67 N4 H4A 109.5 . . ?
C67 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C67 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C65 C66 N3 110.4(10) . . ?
C65 C66 H66A 109.6 . . ?
N3 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
N3 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
N4 C67 C64 103.3(9) . . ?
N4 C67 H67A 111.1 . . ?
C64 C67 H67A 111.1 . . ?
N4 C67 H67B 111.1 . . ?
C64 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?
C69 S4 C63 96.7(4) . . ?
C61 C69 S4 117.4(6) . . ?
C61 C69 H69 121.3 . . ?
S4 C69 H69 121.3 . . ?
C57 C71 C72 115.3(4) . . ?
C57 C71 H71 122.3 . . ?
C72 C71 H71 122.3 . . ?
C72 C70 S7 110.0(5) . . ?
C72 C70 H70 125.0 . . ?
S7 C70 H70 125.0 . . ?

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
I007 Pb02 I005 Pb1 -2.18(7) 3_445 . . . ?
I006 Pb02 I005 Pb1 178.01(6) 3_545 . . . ?
I3 Pb02 I005 Pb1 -168(55) . . . . ?
I2 Pb02 I005 Pb1 -95.05(7) . . . . ?
I4 Pb02 I005 Pb1 84.74(7) . . . . ?
I007 Pb1 I005 Pb02 -179.28(6) . . . . ?
I3 Pb1 I005 Pb02 56(25) 1_565 . . . ?
I006 Pb1 I005 Pb02 0.95(7) . . . . ?
I1 Pb1 I005 Pb02 91.38(7) . . . . ?
I003 Pb1 I005 Pb02 -88.25(7) . . . . ?
I007 Pb1 I006 Pb02 125(15) . . . 3_455 ?
I3 Pb1 I006 Pb02 -2.41(7) 1_565 . . 3_455 ?
I005 Pb1 I006 Pb02 177.52(6) . . . 3_455 ?
I1 Pb1 I006 Pb02 84.25(7) . . . 3_455 ?
I003 Pb1 I006 Pb02 -95.93(7) . . . 3_455 ?
I3 Pb1 I007 Pb02 -176.69(7) 1_565 . . 3 ?
I006 Pb1 I007 Pb02 56(7) . . . 3 ?
I005 Pb1 I007 Pb02 3.38(8) . . . 3 ?
I1 Pb1 I007 Pb02 96.64(7) . . . 3 ?
I003 Pb1 I007 Pb02 -83.17(7) . . . 3 ?
I007 Pb02 I3 Pb1 -178.03(7) 3_445 . . 1_545 ?
I005 Pb02 I3 Pb1 -12(13) . . . 1_545 ?
I006 Pb02 I3 Pb1 1.78(7) 3_545 . . 1_545 ?
I2 Pb02 I3 Pb1 -85.15(7) . . . 1_545 ?
I4 Pb02 I3 Pb1 95.05(7) . . . 1_545 ?
C51 S1 C17 C37 -1.8(6) . . . . ?
C51 S1 C17 C39 179.2(7) . . . . ?
C53 C7 C36 C40 -98.9(11) . . . . ?
S3 C7 C36 C40 80.3(9) . . . . ?
C39 C17 C37 C50 -179.0(6) . . . . ?
S1 C17 C37 C50 2.0(6) . . . . ?
C7 C36 C40 N2 50.3(12) . . . . ?
N1 C24 C39 C17 -59.5(12) . . . . ?
C37 C17 C39 C24 110.5(9) . . . . ?
S1 C17 C39 C24 -70.6(10) . . . . ?
C17 C37 C50 C51 -1.4(8) . . . . ?
C37 C50 C51 S1 0.2(10) . . . . ?
C17 S1 C51 C50 0.8(7) . . . . ?
C53 C7 S3 C54 -2.6(7) . . . . ?
C36 C7 S3 C54 178.1(6) . . . . ?
C7 S3 C54 C5T 0.7(7) . . . . ?
C36 C7 C53 C5T -177.7(7) . . . . ?
S3 C7 C53 C5T 3.2(6) . . . . ?
S3 C54 C5T C53 1.1(10) . . . . ?
C7 C53 C5T C54 -2.5(7) . . . . ?
C63 C60 C61 C69 -1.2(6) . . . . ?
C70 S7 C57 C71 3.7(6) . . . . ?
C70 S7 C57 C64 -176.7(9) . . . . ?
C61 C60 C63 C65 -175.8(10) . . . . ?
C61 C60 C63 S4 -0.6(6) . . . . ?
C71 C57 C64 C67 -119.5(9) . . . . ?
S7 C57 C64 C67 61.0(12) . . . . ?
C60 C63 C65 C66 97.5(15) . . . . ?
S4 C63 C65 C66 -77.3(13) . . . . ?
C63 C65 C66 N3 -49.6(16) . . . . ?
C57 C64 C67 N4 68.6(12) . . . . ?
C60 C63 S4 C69 1.9(6) . . . . ?
C65 C63 S4 C69 178.0(9) . . . . ?
C60 C61 C69 S4 2.7(9) . . . . ?
C63 S4 C69 C61 -2.9(9) . . . . ?
C64 C57 C71 C72 177.2(7) . . . . ?
S7 C57 C71 C72 -3.2(5) . . . . ?
C70 C72 C71 C57 0.8(7) . . . . ?
C71 C72 C70 S7 1.9(8) . . . . ?
C57 S7 C70 C72 -3.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        33.97
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.224
_exptl_crystal_preparation       Luminescent
