# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1509713'
_audit_update_record             
;
2016-10-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 I19 K5 N6 O16 Pb6 Zn2'
_chemical_formula_sum            'C42 H36 I19 K5 N6 O16 Pb6 Zn2'
_chemical_formula_weight         4861.25

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'
Zn Zn 0.2839 1.4301 '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'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.038(2)
_cell_length_b                   12.491(3)
_cell_length_c                   16.889(3)
_cell_angle_alpha                93.07(3)
_cell_angle_beta                 103.47(3)
_cell_angle_gamma                90.98(3)
_cell_volume                     2465.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24246
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    16.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  'Saturn724 (2x2 bin mode)'
_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            24246
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11048
_reflns_number_gt                8256
_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    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0859P)²+53.3500P] 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         11048
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Zn1 Zn 0.6650(4) 0.4359(4) 0.0801(2) 0.1256(14) Uani 1 1 d . . .
I1 I 0.6518(3) 0.2676(2) -0.01327(19) 0.0754(8) Uani 0.50 1 d P . .
I2 I 1.13238(12) 0.25565(11) 0.21309(7) 0.0609(3) Uani 1 1 d . . .
I3 I 1.40457(16) 0.01482(17) 0.26809(9) 0.0972(6) Uani 1 1 d . . .
I4 I 1.37557(9) 0.28504(9) 0.44508(6) 0.0452(2) Uani 1 1 d . . .
I5 I 1.01842(12) -0.09816(9) 0.26670(8) 0.0597(3) Uani 1 1 d . . .
I6 I 1.03484(9) 0.16071(7) 0.46861(6) 0.0428(2) Uani 1 1 d . . .
I7 I 0.68528(10) -0.22168(9) 0.29728(7) 0.0494(3) Uani 1 1 d . . .
I8 I 0.76201(13) 0.15180(11) 0.24193(8) 0.0651(4) Uani 1 1 d . . .
I9 I 0.67769(9) 0.05293(7) 0.49567(6) 0.0425(2) Uani 1 1 d . . .
I10 I 0.35127(10) -0.35428(11) 0.33848(8) 0.0604(3) Uani 1 1 d . . .
O1 O 0.6157(13) 0.4312(14) 0.1835(7) 0.080(5) Uani 1 1 d . . .
O2 O 0.4274(11) 0.4015(12) 0.1255(7) 0.066(4) Uani 1 1 d . . .
O3 O 0.9991(13) 0.4379(12) 0.8245(8) 0.069(4) Uani 1 1 d . . .
O4 O 1.1609(17) 0.5083(16) 0.8954(10) 0.109(7) Uani 1 1 d . . .
O5 O 1.0016(12) 0.7313(12) 0.0209(8) 0.068(4) Uani 1 1 d . . .
O6 O 0.9234(13) 0.8934(11) 0.0186(10) 0.076(4) Uani 1 1 d . . .
O7 O 1.2104(12) 0.4999(12) 0.1165(10) 0.077(4) Uani 1 1 d . . .
O13 O 0.603(3) 0.558(2) 0.033(2) 0.200(15) Uani 1 1 d . . .
N1 N 0.5899(11) 0.3971(10) 0.3345(7) 0.040(3) Uani 1 1 d . . .
N2 N 1.0418(10) 0.4916(10) 0.6802(7) 0.035(3) Uani 1 1 d . . .
N3 N 0.7151(13) 0.8111(11) 0.0150(9) 0.050(3) Uani 1 1 d . . .
C1 C 0.5140(14) 0.4080(14) 0.1831(9) 0.046(4) Uani 1 1 d . . .
C2 C 0.4887(14) 0.3781(13) 0.2648(9) 0.045(4) Uani 1 1 d . . .
H2A H 0.4261 0.4203 0.2751 0.054 Uiso 1 1 calc R . .
H2B H 0.4648 0.3031 0.2607 0.054 Uiso 1 1 calc R . .
C3 C 0.6349(14) 0.4960(12) 0.3556(9) 0.041(3) Uani 1 1 d . . .
H3 H 0.6043 0.5524 0.3245 0.050 Uiso 1 1 calc R . .
C4 C 0.7238(15) 0.5164(12) 0.4208(10) 0.045(4) Uani 1 1 d . . .
H4 H 0.7531 0.5861 0.4343 0.054 Uiso 1 1 calc R . .
C5 C 0.7719(11) 0.4318(11) 0.4685(8) 0.031(3) Uani 1 1 d . . .
C6 C 0.7271(13) 0.3297(11) 0.4426(10) 0.043(4) Uani 1 1 d . . .
H6 H 0.7603 0.2714 0.4700 0.051 Uiso 1 1 calc R . .
C7 C 0.6342(14) 0.3125(12) 0.3773(9) 0.043(3) Uani 1 1 d . . .
H7 H 0.6024 0.2438 0.3628 0.052 Uiso 1 1 calc R . .
C8 C 0.8651(12) 0.4513(10) 0.5408(8) 0.030(3) Uani 1 1 d . . .
C9 C 0.9168(13) 0.3681(12) 0.5865(10) 0.043(3) Uani 1 1 d . . .
H9 H 0.8924 0.2975 0.5705 0.052 Uiso 1 1 calc R . .
C10 C 1.0041(14) 0.3896(12) 0.6556(10) 0.045(4) Uani 1 1 d . . .
H10 H 1.0373 0.3331 0.6855 0.053 Uiso 1 1 calc R . .
C11 C 0.9911(14) 0.5734(13) 0.6396(10) 0.045(4) Uani 1 1 d . . .
H11 H 1.0146 0.6433 0.6584 0.054 Uiso 1 1 calc R . .
C12 C 0.9039(13) 0.5557(11) 0.5696(10) 0.041(3) Uani 1 1 d . . .
H12 H 0.8710 0.6137 0.5416 0.050 Uiso 1 1 calc R . .
C13 C 1.1309(14) 0.5109(16) 0.7567(11) 0.056(4) Uani 1 1 d . . .
H13A H 1.1548 0.5860 0.7628 0.067 Uiso 1 1 calc R . .
H13B H 1.1968 0.4689 0.7534 0.067 Uiso 1 1 calc R . .
C14 C 1.0893(19) 0.4819(16) 0.8308(10) 0.059(5) Uani 1 1 d . . .
C15 C 0.9211(14) 0.7938(15) 0.0213(10) 0.047(4) Uani 1 1 d . . .
C16 C 0.8059(16) 0.7363(15) 0.0197(13) 0.060(5) Uani 1 1 d . . .
H16A H 0.7868 0.6850 -0.0269 0.072 Uiso 1 1 calc R . .
H16B H 0.8133 0.6971 0.0686 0.072 Uiso 1 1 calc R . .
C17 C 0.652(2) 0.833(2) -0.0593(11) 0.078(7) Uani 1 1 d . . .
H17 H 0.6642 0.7976 -0.1064 0.093 Uiso 1 1 calc R . .
C18 C 0.5679(18) 0.9113(18) -0.0627(11) 0.068(6) Uani 1 1 d . . .
H18 H 0.5265 0.9290 -0.1138 0.082 Uiso 1 1 calc R . .
C19 C 0.5444(12) 0.9610(11) 0.0028(8) 0.034(3) Uani 1 1 d . . .
C20 C 0.6125(19) 0.9358(19) 0.0795(12) 0.073(6) Uani 1 1 d . . .
H20 H 0.6028 0.9710 0.1272 0.088 Uiso 1 1 calc R . .
C21 C 0.6917(19) 0.860(2) 0.0821(12) 0.085(8) Uani 1 1 d . . .
H21 H 0.7322 0.8403 0.1329 0.102 Uiso 1 1 calc R . .
Pb1 Pb 0.85041(5) -0.01154(4) 0.36765(3) 0.04082(16) Uani 1 1 d . . .
Pb2 Pb 1.21156(5) 0.10173(5) 0.34729(4) 0.04363(17) Uani 1 1 d . . .
Pb3 Pb 0.50348(5) -0.15888(5) 0.40181(4) 0.04223(16) Uani 1 1 d . . .
K1 K 0.9068(5) 0.1042(4) 0.0708(3) 0.0792(14) Uani 1 1 d . . .
K2 K 1.1691(4) 0.7138(4) 0.1555(3) 0.0706(12) Uani 1 1 d . . .
K3 K 1.0000 0.5000 0.0000 0.0656(16) Uani 1 2 d S . .


_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
Zn1 O13 1.84(3) . ?
Zn1 O1 1.974(12) . ?
Zn1 O4 2.137(19) 2_766 ?
Zn1 I1 2.539(6) . ?
I1 K2 3.595(6) 2_765 ?
I1 K1 3.754(7) . ?
I2 Pb2 3.0438(16) . ?
I2 K1 3.609(6) . ?
I3 Pb2 3.1216(18) . ?
I3 Pb3 3.2536(18) 1_655 ?
I4 Pb2 3.1288(17) . ?
I4 Pb3 3.1704(15) 2_756 ?
I5 Pb1 3.1067(15) . ?
I5 Pb2 3.3846(18) . ?
I5 K2 3.687(5) 1_545 ?
I6 Pb1 3.1853(17) . ?
I6 Pb2 3.3450(15) . ?
I7 Pb3 3.1988(15) . ?
I7 Pb1 3.2620(17) . ?
I8 Pb1 3.0478(17) . ?
I8 K1 3.734(5) . ?
I9 Pb3 3.3344(15) 2_656 ?
I9 Pb2 3.3961(16) 2_756 ?
I9 Pb1 3.4077(14) . ?
I9 Pb3 3.4239(17) . ?
I10 Pb3 3.0187(17) . ?
I10 K2 3.504(5) 1_445 ?
O1 C1 1.25(2) . ?
O2 C1 1.25(2) . ?
O3 C14 1.19(2) . ?
O3 K2 2.838(15) 2_766 ?
O3 K3 3.021(13) 1_556 ?
O4 C14 1.25(2) . ?
O4 Zn1 2.137(19) 2_766 ?
O4 K3 2.91(2) 1_556 ?
O5 C15 1.26(2) . ?
O5 K2 2.685(14) . ?
O5 K3 2.891(15) . ?
O5 K1 2.983(15) 2_765 ?
O6 C15 1.25(2) . ?
O6 K1 2.757(14) 1_565 ?
O6 K1 2.811(15) 2_765 ?
O7 K2 2.799(15) . ?
O7 K3 2.822(14) . ?
N1 C3 1.337(19) . ?
N1 C7 1.36(2) . ?
N1 C2 1.489(19) . ?
N2 C11 1.34(2) . ?
N2 C10 1.356(19) . ?
N2 C13 1.48(2) . ?
N3 C21 1.35(2) . ?
N3 C17 1.35(2) . ?
N3 C16 1.44(2) . ?
C1 C2 1.543(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(19) . ?
C5 C8 1.460(19) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.40(2) . ?
C8 C12 1.400(19) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.51(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 K3 3.28(2) 1_556 ?
C15 C16 1.55(2) . ?
C15 K1 3.155(17) 2_765 ?
C15 K2 3.498(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.42(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.33(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.42(2) . ?
C19 C19 1.45(3) 2_675 ?
C20 C21 1.35(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
Pb2 I9 3.3961(16) 2_756 ?
Pb3 I4 3.1704(15) 2_756 ?
Pb3 I3 3.2536(18) 1_455 ?
Pb3 I9 3.3344(15) 2_656 ?
K1 O6 2.757(14) 1_545 ?
K1 O6 2.811(15) 2_765 ?
K1 O5 2.983(15) 2_765 ?
K1 C15 3.155(17) 2_765 ?
K1 K1 4.424(10) 2_755 ?
K1 K2 4.470(8) 2_765 ?
K2 O3 2.838(15) 2_766 ?
K2 I10 3.504(5) 1_665 ?
K2 I1 3.595(6) 2_765 ?
K2 I5 3.687(5) 1_565 ?
K2 K3 3.840(5) . ?
K2 K1 4.470(8) 2_765 ?
K3 O7 2.822(14) 2_765 ?
K3 O5 2.891(15) 2_765 ?
K3 O4 2.91(2) 1_554 ?
K3 O4 2.91(2) 2_766 ?
K3 O3 3.021(13) 1_554 ?
K3 O3 3.021(13) 2_766 ?
K3 C14 3.28(2) 2_766 ?
K3 C14 3.28(2) 1_554 ?
K3 K2 3.840(5) 2_765 ?

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
O13 Zn1 O1 105.4(11) . . ?
O13 Zn1 O4 96.1(12) . 2_766 ?
O1 Zn1 O4 109.6(6) . 2_766 ?
O13 Zn1 I1 117.0(12) . . ?
O1 Zn1 I1 120.2(5) . . ?
O4 Zn1 I1 105.8(6) 2_766 . ?
Zn1 I1 K2 112.49(15) . 2_765 ?
Zn1 I1 K1 107.31(16) . . ?
K2 I1 K1 74.88(13) 2_765 . ?
Pb2 I2 K1 103.20(10) . . ?
Pb2 I3 Pb3 97.55(5) . 1_655 ?
Pb2 I4 Pb3 99.32(4) . 2_756 ?
Pb1 I5 Pb2 91.23(4) . . ?
Pb1 I5 K2 160.66(9) . 1_545 ?
Pb2 I5 K2 105.45(9) . 1_545 ?
Pb1 I6 Pb2 90.60(4) . . ?
Pb3 I7 Pb1 93.47(4) . . ?
Pb1 I8 K1 107.34(10) . . ?
Pb3 I9 Pb2 90.88(4) 2_656 2_756 ?
Pb3 I9 Pb1 168.40(3) 2_656 . ?
Pb2 I9 Pb1 100.16(4) 2_756 . ?
Pb3 I9 Pb3 96.67(4) 2_656 . ?
Pb2 I9 Pb3 89.50(4) 2_756 . ?
Pb1 I9 Pb3 87.05(4) . . ?
Pb3 I10 K2 106.27(10) . 1_445 ?
C1 O1 Zn1 120.4(11) . . ?
C14 O3 K2 160.7(14) . 2_766 ?
C14 O3 K3 91.6(12) . 1_556 ?
K2 O3 K3 81.8(3) 2_766 1_556 ?
C14 O4 Zn1 132.5(17) . 2_766 ?
C14 O4 K3 95.5(15) . 1_556 ?
Zn1 O4 K3 131.4(7) 2_766 1_556 ?
C15 O5 K2 120.8(11) . . ?
C15 O5 K3 130.4(12) . . ?
K2 O5 K3 87.0(4) . . ?
C15 O5 K1 86.0(10) . 2_765 ?
K2 O5 K1 104.0(5) . 2_765 ?
K3 O5 K1 129.4(5) . 2_765 ?
C15 O6 K1 157.3(13) . 1_565 ?
C15 O6 K1 94.1(11) . 2_765 ?
K1 O6 K1 105.2(5) 1_565 2_765 ?
K2 O7 K3 86.2(4) . . ?
C3 N1 C7 120.6(13) . . ?
C3 N1 C2 120.5(13) . . ?
C7 N1 C2 118.9(13) . . ?
C11 N2 C10 119.8(13) . . ?
C11 N2 C13 120.9(13) . . ?
C10 N2 C13 119.0(13) . . ?
C21 N3 C17 119.5(17) . . ?
C21 N3 C16 122.1(16) . . ?
C17 N3 C16 118.4(16) . . ?
O2 C1 O1 130.0(15) . . ?
O2 C1 C2 112.9(14) . . ?
O1 C1 C2 117.0(14) . . ?
N1 C2 C1 112.3(13) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 121.9(13) . . ?
N1 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 119.9(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 116.7(13) . . ?
C6 C5 C8 121.8(12) . . ?
C4 C5 C8 121.5(12) . . ?
C7 C6 C5 121.6(13) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C6 119.1(14) . . ?
N1 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C12 116.7(13) . . ?
C9 C8 C5 122.2(12) . . ?
C12 C8 C5 121.1(12) . . ?
C10 C9 C8 120.7(14) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 121.0(14) . . ?
N2 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C12 121.2(14) . . ?
N2 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C8 120.6(13) . . ?
C11 C12 H12 119.7 . . ?
C8 C12 H12 119.7 . . ?
N2 C13 C14 112.3(14) . . ?
N2 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
O3 C14 O4 127(2) . . ?
O3 C14 C13 121.5(16) . . ?
O4 C14 C13 111.7(19) . . ?
O3 C14 K3 67.1(11) . 1_556 ?
O4 C14 K3 62.2(13) . 1_556 ?
C13 C14 K3 162.2(13) . 1_556 ?
O6 C15 O5 127.7(17) . . ?
O6 C15 C16 118.3(16) . . ?
O5 C15 C16 113.9(16) . . ?
O6 C15 K1 62.7(9) . 2_765 ?
O5 C15 K1 70.6(10) . 2_765 ?
C16 C15 K1 150.4(12) . 2_765 ?
O6 C15 K2 109.6(12) . . ?
O5 C15 K2 41.3(9) . . ?
C16 C15 K2 119.1(11) . . ?
K1 C15 K2 84.2(4) 2_765 . ?
N3 C16 C15 111.6(15) . . ?
N3 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N3 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C18 117.5(17) . . ?
N3 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C19 C18 C17 123.8(16) . . ?
C19 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C18 C19 C20 116.7(15) . . ?
C18 C19 C19 122.4(16) . 2_675 ?
C20 C19 C19 120.9(16) . 2_675 ?
C21 C20 C19 118.9(17) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N3 C21 C20 123.4(18) . . ?
N3 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
I8 Pb1 I5 91.15(5) . . ?
I8 Pb1 I6 90.31(4) . . ?
I5 Pb1 I6 92.34(4) . . ?
I8 Pb1 I7 102.44(5) . . ?
I5 Pb1 I7 87.95(4) . . ?
I6 Pb1 I7 167.24(3) . . ?
I8 Pb1 I9 97.11(4) . . ?
I5 Pb1 I9 171.67(4) . . ?
I6 Pb1 I9 88.77(4) . . ?
I7 Pb1 I9 89.15(4) . . ?
I2 Pb2 I3 92.59(5) . . ?
I2 Pb2 I4 88.40(4) . . ?
I3 Pb2 I4 91.06(6) . . ?
I2 Pb2 I6 100.80(4) . . ?
I3 Pb2 I6 166.46(4) . . ?
I4 Pb2 I6 87.32(4) . . ?
I2 Pb2 I5 96.44(5) . . ?
I3 Pb2 I5 95.76(6) . . ?
I4 Pb2 I5 171.43(4) . . ?
I6 Pb2 I5 84.83(4) . . ?
I2 Pb2 I9 174.32(4) . 2_756 ?
I3 Pb2 I9 85.97(4) . 2_756 ?
I4 Pb2 I9 86.14(4) . 2_756 ?
I6 Pb2 I9 80.51(3) . 2_756 ?
I5 Pb2 I9 89.17(4) . 2_756 ?
I10 Pb3 I4 89.17(4) . 2_756 ?
I10 Pb3 I7 93.71(4) . . ?
I4 Pb3 I7 94.66(4) 2_756 . ?
I10 Pb3 I3 102.42(6) . 1_455 ?
I4 Pb3 I3 167.92(5) 2_756 1_455 ?
I7 Pb3 I3 88.05(4) . 1_455 ?
I10 Pb3 I9 93.63(4) . 2_656 ?
I4 Pb3 I9 91.01(4) 2_756 2_656 ?
I7 Pb3 I9 170.79(3) . 2_656 ?
I3 Pb3 I9 84.93(4) 1_455 2_656 ?
I10 Pb3 I9 173.39(4) . . ?
I4 Pb3 I9 85.03(4) 2_756 . ?
I7 Pb3 I9 89.92(4) . . ?
I3 Pb3 I9 83.21(5) 1_455 . ?
I9 Pb3 I9 83.33(4) 2_656 . ?
O6 K1 O6 74.8(5) 1_545 2_765 ?
O6 K1 O5 116.0(4) 1_545 2_765 ?
O6 K1 O5 45.5(4) 2_765 2_765 ?
O6 K1 C15 97.5(5) 1_545 2_765 ?
O6 K1 C15 23.2(4) 2_765 2_765 ?
O5 K1 C15 23.4(4) 2_765 2_765 ?
O6 K1 I2 124.0(4) 1_545 . ?
O6 K1 I2 79.4(3) 2_765 . ?
O5 K1 I2 72.2(3) 2_765 . ?
C15 K1 I2 69.5(3) 2_765 . ?
O6 K1 I8 116.5(4) 1_545 . ?
O6 K1 I8 160.2(4) 2_765 . ?
O5 K1 I8 127.4(3) 2_765 . ?
C15 K1 I8 143.8(4) 2_765 . ?
I2 K1 I8 80.85(11) . . ?
O6 K1 I1 122.4(4) 1_545 . ?
O6 K1 I1 114.5(4) 2_765 . ?
O5 K1 I1 76.3(3) 2_765 . ?
C15 K1 I1 98.3(4) 2_765 . ?
I2 K1 I1 113.42(15) . . ?
I8 K1 I1 74.41(11) . . ?
O6 K1 K1 37.8(3) 1_545 2_755 ?
O6 K1 K1 37.0(3) 2_765 2_755 ?
O5 K1 K1 80.1(3) 2_765 2_755 ?
C15 K1 K1 59.9(4) 2_765 2_755 ?
I2 K1 K1 103.37(19) . 2_755 ?
I8 K1 K1 151.2(2) . 2_755 ?
I1 K1 K1 126.7(2) . 2_755 ?
O6 K1 K2 105.5(4) 1_545 2_765 ?
O6 K1 K2 63.6(4) 2_765 2_765 ?
O5 K1 K2 35.7(3) 2_765 2_765 ?
C15 K1 K2 51.1(3) 2_765 2_765 ?
I2 K1 K2 105.89(14) . 2_765 ?
I8 K1 K2 123.43(16) . 2_765 ?
I1 K1 K2 50.95(11) . 2_765 ?
K1 K1 K2 83.34(16) 2_755 2_765 ?
O5 K2 O7 94.2(5) . . ?
O5 K2 O3 77.2(4) . 2_766 ?
O7 K2 O3 64.7(5) . 2_766 ?
O5 K2 C15 18.0(4) . . ?
O7 K2 C15 109.7(4) . . ?
O3 K2 C15 77.0(4) 2_766 . ?
O5 K2 I10 167.8(4) . 1_665 ?
O7 K2 I10 79.2(3) . 1_665 ?
O3 K2 I10 90.7(3) 2_766 1_665 ?
C15 K2 I10 159.0(3) . 1_665 ?
O5 K2 I1 82.7(3) . 2_765 ?
O7 K2 I1 76.2(4) . 2_765 ?
O3 K2 I1 134.0(3) 2_766 2_765 ?
C15 K2 I1 95.3(3) . 2_765 ?
I10 K2 I1 105.38(14) 1_665 2_765 ?
O5 K2 I5 89.0(3) . 1_565 ?
O7 K2 I5 147.1(4) . 1_565 ?
O3 K2 I5 84.2(3) 2_766 1_565 ?
C15 K2 I5 71.1(3) . 1_565 ?
I10 K2 I5 91.07(12) 1_665 1_565 ?
I1 K2 I5 136.63(16) 2_765 1_565 ?
O5 K2 K3 48.7(3) . . ?
O7 K2 K3 47.2(3) . . ?
O3 K2 K3 51.2(3) 2_766 . ?
C15 K2 K3 62.6(3) . . ?
I10 K2 K3 121.89(14) 1_665 . ?
I1 K2 K3 84.70(11) 2_765 . ?
I5 K2 K3 120.27(13) 1_565 . ?
O5 K2 K1 40.4(3) . 2_765 ?
O7 K2 K1 109.8(4) . 2_765 ?
O3 K2 K1 117.5(3) 2_766 2_765 ?
C15 K2 K1 44.6(3) . 2_765 ?
I10 K2 K1 151.68(16) 1_665 2_765 ?
I1 K2 K1 54.17(12) 2_765 2_765 ?
I5 K2 K1 93.63(12) 1_565 2_765 ?
K3 K2 K1 79.04(11) . 2_765 ?
O7 K3 O7 180.0(6) . 2_765 ?
O7 K3 O5 90.7(4) . 2_765 ?
O7 K3 O5 89.3(4) 2_765 2_765 ?
O7 K3 O5 89.3(4) . . ?
O7 K3 O5 90.7(4) 2_765 . ?
O5 K3 O5 180.0(6) 2_765 . ?
O7 K3 O4 79.0(5) . 1_554 ?
O7 K3 O4 101.0(5) 2_765 1_554 ?
O5 K3 O4 88.2(5) 2_765 1_554 ?
O5 K3 O4 91.8(5) . 1_554 ?
O7 K3 O4 101.0(5) . 2_766 ?
O7 K3 O4 79.0(5) 2_765 2_766 ?
O5 K3 O4 91.8(5) 2_765 2_766 ?
O5 K3 O4 88.2(5) . 2_766 ?
O4 K3 O4 180.000(1) 1_554 2_766 ?
O7 K3 O3 117.9(4) . 1_554 ?
O7 K3 O3 62.1(4) 2_765 1_554 ?
O5 K3 O3 71.3(4) 2_765 1_554 ?
O5 K3 O3 108.7(4) . 1_554 ?
O4 K3 O3 43.0(4) 1_554 1_554 ?
O4 K3 O3 137.0(4) 2_766 1_554 ?
O7 K3 O3 62.1(4) . 2_766 ?
O7 K3 O3 117.9(4) 2_765 2_766 ?
O5 K3 O3 108.7(4) 2_765 2_766 ?
O5 K3 O3 71.3(4) . 2_766 ?
O4 K3 O3 137.0(4) 1_554 2_766 ?
O4 K3 O3 43.0(4) 2_766 2_766 ?
O3 K3 O3 180.000(1) 1_554 2_766 ?
O7 K3 C14 79.6(5) . 2_766 ?
O7 K3 C14 100.4(5) 2_765 2_766 ?
O5 K3 C14 98.0(4) 2_765 2_766 ?
O5 K3 C14 82.0(4) . 2_766 ?
O4 K3 C14 157.7(5) 1_554 2_766 ?
O4 K3 C14 22.3(5) 2_766 2_766 ?
O3 K3 C14 158.8(4) 1_554 2_766 ?
O3 K3 C14 21.2(4) 2_766 2_766 ?
O7 K3 C14 100.4(5) . 1_554 ?
O7 K3 C14 79.6(5) 2_765 1_554 ?
O5 K3 C14 82.0(4) 2_765 1_554 ?
O5 K3 C14 98.0(4) . 1_554 ?
O4 K3 C14 22.3(5) 1_554 1_554 ?
O4 K3 C14 157.7(5) 2_766 1_554 ?
O3 K3 C14 21.2(4) 1_554 1_554 ?
O3 K3 C14 158.8(4) 2_766 1_554 ?
C14 K3 C14 180.000(1) 2_766 1_554 ?
O7 K3 K2 46.7(3) . . ?
O7 K3 K2 133.3(3) 2_765 . ?
O5 K3 K2 135.7(3) 2_765 . ?
O5 K3 K2 44.3(3) . . ?
O4 K3 K2 93.2(3) 1_554 . ?
O4 K3 K2 86.8(3) 2_766 . ?
O3 K3 K2 133.0(3) 1_554 . ?
O3 K3 K2 47.0(3) 2_766 . ?
C14 K3 K2 67.4(4) 2_766 . ?
C14 K3 K2 112.6(4) 1_554 . ?
O7 K3 K2 133.3(3) . 2_765 ?
O7 K3 K2 46.7(3) 2_765 2_765 ?
O5 K3 K2 44.3(3) 2_765 2_765 ?
O5 K3 K2 135.7(3) . 2_765 ?
O4 K3 K2 86.8(3) 1_554 2_765 ?
O4 K3 K2 93.2(3) 2_766 2_765 ?
O3 K3 K2 47.0(3) 1_554 2_765 ?
O3 K3 K2 133.0(3) 2_766 2_765 ?
C14 K3 K2 112.6(4) 2_766 2_765 ?
C14 K3 K2 67.4(4) 1_554 2_765 ?
K2 K3 K2 180.0 . 2_765 ?

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
O13 Zn1 I1 K2 69.3(11) . . . 2_765 ?
O1 Zn1 I1 K2 -160.9(6) . . . 2_765 ?
O4 Zn1 I1 K2 -36.3(5) 2_766 . . 2_765 ?
O13 Zn1 I1 K1 149.7(11) . . . . ?
O1 Zn1 I1 K1 -80.5(6) . . . . ?
O4 Zn1 I1 K1 44.1(5) 2_766 . . . ?
O13 Zn1 O1 C1 73(2) . . . . ?
O4 Zn1 O1 C1 174.9(16) 2_766 . . . ?
I1 Zn1 O1 C1 -62.3(18) . . . . ?
Zn1 O1 C1 O2 -12(3) . . . . ?
Zn1 O1 C1 C2 164.9(12) . . . . ?
C3 N1 C2 C1 63(2) . . . . ?
C7 N1 C2 C1 -118.7(15) . . . . ?
O2 C1 C2 N1 -174.1(15) . . . . ?
O1 C1 C2 N1 8(2) . . . . ?
C7 N1 C3 C4 -2(2) . . . . ?
C2 N1 C3 C4 177.1(15) . . . . ?
N1 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C3 C4 C5 C8 -177.9(14) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C8 C5 C6 C7 175.9(14) . . . . ?
C3 N1 C7 C6 0(2) . . . . ?
C2 N1 C7 C6 -179.2(14) . . . . ?
C5 C6 C7 N1 4(2) . . . . ?
C6 C5 C8 C9 2(2) . . . . ?
C4 C5 C8 C9 -177.2(14) . . . . ?
C6 C5 C8 C12 -175.3(14) . . . . ?
C4 C5 C8 C12 5(2) . . . . ?
C12 C8 C9 C10 -2(2) . . . . ?
C5 C8 C9 C10 -179.0(14) . . . . ?
C11 N2 C10 C9 3(2) . . . . ?
C13 N2 C10 C9 176.8(15) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C10 N2 C11 C12 -3(2) . . . . ?
C13 N2 C11 C12 -177.2(15) . . . . ?
N2 C11 C12 C8 1(2) . . . . ?
C9 C8 C12 C11 1(2) . . . . ?
C5 C8 C12 C11 178.6(14) . . . . ?
C11 N2 C13 C14 108.5(18) . . . . ?
C10 N2 C13 C14 -65(2) . . . . ?
K2 O3 C14 O4 -51(6) 2_766 . . . ?
K3 O3 C14 O4 19(3) 1_556 . . . ?
K2 O3 C14 C13 128(3) 2_766 . . . ?
K3 O3 C14 C13 -162.4(17) 1_556 . . . ?
K2 O3 C14 K3 -70(4) 2_766 . . 1_556 ?
Zn1 O4 C14 O3 168.8(18) 2_766 . . . ?
K3 O4 C14 O3 -19(3) 1_556 . . . ?
Zn1 O4 C14 C13 -10(3) 2_766 . . . ?
K3 O4 C14 C13 161.5(14) 1_556 . . . ?
Zn1 O4 C14 K3 -172(2) 2_766 . . 1_556 ?
N2 C13 C14 O3 8(3) . . . . ?
N2 C13 C14 O4 -173.4(18) . . . . ?
N2 C13 C14 K3 -107(4) . . . 1_556 ?
K1 O6 C15 O5 -119(3) 1_565 . . . ?
K1 O6 C15 O5 29(2) 2_765 . . . ?
K1 O6 C15 C16 65(4) 1_565 . . . ?
K1 O6 C15 C16 -146.5(14) 2_765 . . . ?
K1 O6 C15 K1 -148(4) 1_565 . . 2_765 ?
K1 O6 C15 K2 -76(3) 1_565 . . . ?
K1 O6 C15 K2 72.3(8) 2_765 . . . ?
K2 O5 C15 O6 76(2) . . . . ?
K3 O5 C15 O6 -168.5(14) . . . . ?
K1 O5 C15 O6 -27.6(19) 2_765 . . . ?
K2 O5 C15 C16 -107.6(15) . . . . ?
K3 O5 C15 C16 8(2) . . . . ?
K1 O5 C15 C16 148.5(13) 2_765 . . . ?
K2 O5 C15 K1 103.9(10) . . . 2_765 ?
K3 O5 C15 K1 -140.9(12) . . . 2_765 ?
K3 O5 C15 K2 115.2(17) . . . . ?
K1 O5 C15 K2 -103.9(10) 2_765 . . . ?
C21 N3 C16 C15 -88(2) . . . . ?
C17 N3 C16 C15 92(2) . . . . ?
O6 C15 C16 N3 0(2) . . . . ?
O5 C15 C16 N3 -176.4(15) . . . . ?
K1 C15 C16 N3 -84(3) 2_765 . . . ?
K2 C15 C16 N3 137.6(12) . . . . ?
C21 N3 C17 C18 3(3) . . . . ?
C16 N3 C17 C18 -176(2) . . . . ?
N3 C17 C18 C19 -3(4) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C17 C18 C19 C19 -178(2) . . . 2_675 ?
C18 C19 C20 C21 -4(3) . . . . ?
C19 C19 C20 C21 178(2) 2_675 . . . ?
C17 N3 C21 C20 -4(4) . . . . ?
C16 N3 C21 C20 175(2) . . . . ?
C19 C20 C21 N3 5(4) . . . . ?
K1 I8 Pb1 I5 3.57(10) . . . . ?
K1 I8 Pb1 I6 95.92(10) . . . . ?
K1 I8 Pb1 I7 -84.59(10) . . . . ?
K1 I8 Pb1 I9 -175.29(9) . . . . ?
Pb2 I5 Pb1 I8 82.64(5) . . . . ?
K2 I5 Pb1 I8 -127.4(3) 1_545 . . . ?
Pb2 I5 Pb1 I6 -7.72(4) . . . . ?
K2 I5 Pb1 I6 142.3(3) 1_545 . . . ?
Pb2 I5 Pb1 I7 -174.96(3) . . . . ?
K2 I5 Pb1 I7 -25.0(3) 1_545 . . . ?
Pb2 I5 Pb1 I9 -105.2(2) . . . . ?
K2 I5 Pb1 I9 44.8(4) 1_545 . . . ?
Pb2 I6 Pb1 I8 -83.35(4) . . . . ?
Pb2 I6 Pb1 I5 7.81(4) . . . . ?
Pb2 I6 Pb1 I7 98.88(15) . . . . ?
Pb2 I6 Pb1 I9 179.55(3) . . . . ?
Pb3 I7 Pb1 I8 -92.11(4) . . . . ?
Pb3 I7 Pb1 I5 177.17(4) . . . . ?
Pb3 I7 Pb1 I6 85.61(16) . . . . ?
Pb3 I7 Pb1 I9 4.98(3) . . . . ?
Pb3 I9 Pb1 I8 -11.3(2) 2_656 . . . ?
Pb2 I9 Pb1 I8 -173.26(4) 2_756 . . . ?
Pb3 I9 Pb1 I8 97.78(4) . . . . ?
Pb3 I9 Pb1 I5 176.6(2) 2_656 . . . ?
Pb2 I9 Pb1 I5 14.7(3) 2_756 . . . ?
Pb3 I9 Pb1 I5 -74.3(3) . . . . ?
Pb3 I9 Pb1 I6 78.8(2) 2_656 . . . ?
Pb2 I9 Pb1 I6 -83.10(4) 2_756 . . . ?
Pb3 I9 Pb1 I6 -172.07(3) . . . . ?
Pb3 I9 Pb1 I7 -113.76(19) 2_656 . . . ?
Pb2 I9 Pb1 I7 84.31(4) 2_756 . . . ?
Pb3 I9 Pb1 I7 -4.65(3) . . . . ?
K1 I2 Pb2 I3 93.78(10) . . . . ?
K1 I2 Pb2 I4 -175.23(9) . . . . ?
K1 I2 Pb2 I6 -88.26(9) . . . . ?
K1 I2 Pb2 I5 -2.32(9) . . . . ?
K1 I2 Pb2 I9 168.9(4) . . . 2_756 ?
Pb3 I3 Pb2 I2 -179.18(5) 1_655 . . . ?
Pb3 I3 Pb2 I4 92.37(6) 1_655 . . . ?
Pb3 I3 Pb2 I6 9.4(3) 1_655 . . . ?
Pb3 I3 Pb2 I5 -82.44(6) 1_655 . . . ?
Pb3 I3 Pb2 I9 6.32(5) 1_655 . . 2_756 ?
Pb3 I4 Pb2 I2 -177.59(4) 2_756 . . . ?
Pb3 I4 Pb2 I3 -85.03(4) 2_756 . . . ?
Pb3 I4 Pb2 I6 81.52(4) 2_756 . . . ?
Pb3 I4 Pb2 I5 57.8(3) 2_756 . . . ?
Pb3 I4 Pb2 I9 0.86(3) 2_756 . . 2_756 ?
Pb1 I6 Pb2 I2 88.41(4) . . . . ?
Pb1 I6 Pb2 I3 -100.4(2) . . . . ?
Pb1 I6 Pb2 I4 176.26(3) . . . . ?
Pb1 I6 Pb2 I5 -7.19(3) . . . . ?
Pb1 I6 Pb2 I9 -97.21(4) . . . 2_756 ?
Pb1 I5 Pb2 I2 -92.95(5) . . . . ?
K2 I5 Pb2 I2 96.95(9) 1_545 . . . ?
Pb1 I5 Pb2 I3 173.78(4) . . . . ?
K2 I5 Pb2 I3 3.68(9) 1_545 . . . ?
Pb1 I5 Pb2 I4 31.2(3) . . . . ?
K2 I5 Pb2 I4 -138.9(2) 1_545 . . . ?
Pb1 I5 Pb2 I6 7.37(3) . . . . ?
K2 I5 Pb2 I6 -162.73(9) 1_545 . . . ?
Pb1 I5 Pb2 I9 87.92(4) . . . 2_756 ?
K2 I5 Pb2 I9 -82.19(9) 1_545 . . 2_756 ?
K2 I10 Pb3 I4 179.41(9) 1_445 . . 2_756 ?
K2 I10 Pb3 I7 -85.97(10) 1_445 . . . ?
K2 I10 Pb3 I3 2.85(10) 1_445 . . 1_455 ?
K2 I10 Pb3 I9 88.45(9) 1_445 . . 2_656 ?
K2 I10 Pb3 I9 150.9(3) 1_445 . . . ?
Pb1 I7 Pb3 I10 -179.43(4) . . . . ?
Pb1 I7 Pb3 I4 -89.96(4) . . . 2_756 ?
Pb1 I7 Pb3 I3 78.25(6) . . . 1_455 ?
Pb1 I7 Pb3 I9 37.8(2) . . . 2_656 ?
Pb1 I7 Pb3 I9 -4.96(3) . . . . ?
Pb3 I9 Pb3 I10 -62.9(3) 2_656 . . . ?
Pb2 I9 Pb3 I10 27.9(3) 2_756 . . . ?
Pb1 I9 Pb3 I10 128.1(3) . . . . ?
Pb3 I9 Pb3 I4 -91.60(4) 2_656 . . 2_756 ?
Pb2 I9 Pb3 I4 -0.78(3) 2_756 . . 2_756 ?
Pb1 I9 Pb3 I4 99.43(4) . . . 2_756 ?
Pb3 I9 Pb3 I7 173.71(3) 2_656 . . . ?
Pb2 I9 Pb3 I7 -95.46(4) 2_756 . . . ?
Pb1 I9 Pb3 I7 4.74(3) . . . . ?
Pb3 I9 Pb3 I3 85.66(4) 2_656 . . 1_455 ?
Pb2 I9 Pb3 I3 176.49(3) 2_756 . . 1_455 ?
Pb1 I9 Pb3 I3 -83.31(4) . . . 1_455 ?
Pb3 I9 Pb3 I9 0.0 2_656 . . 2_656 ?
Pb2 I9 Pb3 I9 90.83(4) 2_756 . . 2_656 ?
Pb1 I9 Pb3 I9 -168.97(4) . . . 2_656 ?
Pb2 I2 K1 O6 -46.1(4) . . . 1_545 ?
Pb2 I2 K1 O6 -109.4(3) . . . 2_765 ?
Pb2 I2 K1 O5 -155.9(3) . . . 2_765 ?
Pb2 I2 K1 C15 -131.3(4) . . . 2_765 ?
Pb2 I2 K1 I8 69.80(9) . . . . ?
Pb2 I2 K1 I1 138.30(12) . . . . ?
Pb2 I2 K1 K1 -81.12(18) . . . 2_755 ?
Pb2 I2 K1 K2 -167.90(10) . . . 2_765 ?
Pb1 I8 K1 O6 43.5(4) . . . 1_545 ?
Pb1 I8 K1 O6 -77.9(11) . . . 2_765 ?
Pb1 I8 K1 O5 -139.3(4) . . . 2_765 ?
Pb1 I8 K1 C15 -114.9(6) . . . 2_765 ?
Pb1 I8 K1 I2 -80.10(10) . . . . ?
Pb1 I8 K1 I1 162.32(7) . . . . ?
Pb1 I8 K1 K1 21.0(5) . . . 2_755 ?
Pb1 I8 K1 K2 176.83(14) . . . 2_765 ?
Zn1 I1 K1 O6 166.9(4) . . . 1_545 ?
K2 I1 K1 O6 -83.8(4) 2_765 . . 1_545 ?
Zn1 I1 K1 O6 -106.1(4) . . . 2_765 ?
K2 I1 K1 O6 3.2(4) 2_765 . . 2_765 ?
Zn1 I1 K1 O5 -80.8(3) . . . 2_765 ?
K2 I1 K1 O5 28.5(3) 2_765 . . 2_765 ?
Zn1 I1 K1 C15 -88.6(4) . . . 2_765 ?
K2 I1 K1 C15 20.7(3) 2_765 . . 2_765 ?
Zn1 I1 K1 I2 -17.4(2) . . . . ?
K2 I1 K1 I2 91.88(16) 2_765 . . . ?
Zn1 I1 K1 I8 55.05(15) . . . . ?
K2 I1 K1 I8 164.37(13) 2_765 . . . ?
Zn1 I1 K1 K1 -147.0(2) . . . 2_755 ?
K2 I1 K1 K1 -37.7(2) 2_765 . . 2_755 ?
Zn1 I1 K1 K2 -109.32(16) . . . 2_765 ?
C15 O5 K2 O7 150.2(14) . . . . ?
K3 O5 K2 O7 13.9(5) . . . . ?
K1 O5 K2 O7 -116.0(5) 2_765 . . . ?
C15 O5 K2 O3 87.3(14) . . . 2_766 ?
K3 O5 K2 O3 -49.0(4) . . . 2_766 ?
K1 O5 K2 O3 -178.9(5) 2_765 . . 2_766 ?
K3 O5 K2 C15 -136.3(15) . . . . ?
K1 O5 K2 C15 93.7(14) 2_765 . . . ?
C15 O5 K2 I10 94(2) . . . 1_665 ?
K3 O5 K2 I10 -42.8(18) . . . 1_665 ?
K1 O5 K2 I10 -172.7(13) 2_765 . . 1_665 ?
C15 O5 K2 I1 -134.3(14) . . . 2_765 ?
K3 O5 K2 I1 89.4(3) . . . 2_765 ?
K1 O5 K2 I1 -40.6(3) 2_765 . . 2_765 ?
C15 O5 K2 I5 3.0(13) . . . 1_565 ?
K3 O5 K2 I5 -133.3(3) . . . 1_565 ?
K1 O5 K2 I5 96.8(4) 2_765 . . 1_565 ?
C15 O5 K2 K3 136.3(15) . . . . ?
K1 O5 K2 K3 -129.9(5) 2_765 . . . ?
C15 O5 K2 K1 -93.7(14) . . . 2_765 ?
K3 O5 K2 K1 129.9(5) . . . 2_765 ?
K3 O7 K2 O5 -14.3(5) . . . . ?
K3 O7 K2 O3 59.4(4) . . . 2_766 ?
K3 O7 K2 C15 -4.9(5) . . . . ?
K3 O7 K2 I10 155.4(4) . . . 1_665 ?
K3 O7 K2 I1 -95.6(3) . . . 2_765 ?
K3 O7 K2 I5 80.4(7) . . . 1_565 ?
K3 O7 K2 K1 -52.5(4) . . . 2_765 ?
O6 C15 K2 O5 -125(2) . . . . ?
C16 C15 K2 O5 93.9(19) . . . . ?
K1 C15 K2 O5 -66.9(13) 2_765 . . . ?
O6 C15 K2 O7 -157.0(12) . . . . ?
O5 C15 K2 O7 -31.7(15) . . . . ?
C16 C15 K2 O7 62.2(13) . . . . ?
K1 C15 K2 O7 -98.6(5) 2_765 . . . ?
O6 C15 K2 O3 146.2(12) . . . 2_766 ?
O5 C15 K2 O3 -88.5(14) . . . 2_766 ?
C16 C15 K2 O3 5.4(12) . . . 2_766 ?
K1 C15 K2 O3 -155.4(5) 2_765 . . 2_766 ?
O6 C15 K2 I10 90.8(14) . . . 1_665 ?
O5 C15 K2 I10 -144.0(13) . . . 1_665 ?
C16 C15 K2 I10 -50.1(18) . . . 1_665 ?
K1 C15 K2 I10 149.1(7) 2_765 . . 1_665 ?
O6 C15 K2 I1 -79.8(12) . . . 2_765 ?
O5 C15 K2 I1 45.5(14) . . . 2_765 ?
C16 C15 K2 I1 139.4(12) . . . 2_765 ?
K1 C15 K2 I1 -21.4(3) 2_765 . . 2_765 ?
O6 C15 K2 I5 58.0(11) . . . 1_565 ?
O5 C15 K2 I5 -176.8(14) . . . 1_565 ?
C16 C15 K2 I5 -82.9(12) . . . 1_565 ?
K1 C15 K2 I5 116.3(4) 2_765 . . 1_565 ?
O6 C15 K2 K3 -161.0(13) . . . . ?
O5 C15 K2 K3 -35.8(13) . . . . ?
C16 C15 K2 K3 58.1(12) . . . . ?
K1 C15 K2 K3 -102.7(4) 2_765 . . . ?
O6 C15 K2 K1 -58.3(11) . . . 2_765 ?
O5 C15 K2 K1 66.9(13) . . . 2_765 ?
C16 C15 K2 K1 160.8(15) . . . 2_765 ?
K2 O7 K3 O7 -113(100) . . . 2_765 ?
K2 O7 K3 O5 -166.8(4) . . . 2_765 ?
K2 O7 K3 O5 13.2(4) . . . . ?
K2 O7 K3 O4 105.1(5) . . . 1_554 ?
K2 O7 K3 O4 -74.9(5) . . . 2_766 ?
K2 O7 K3 O3 124.1(4) . . . 1_554 ?
K2 O7 K3 O3 -55.9(4) . . . 2_766 ?
K2 O7 K3 C14 -68.8(5) . . . 2_766 ?
K2 O7 K3 C14 111.2(5) . . . 1_554 ?
K2 O7 K3 K2 180.000(1) . . . 2_765 ?
C15 O5 K3 O7 -142.6(15) . . . . ?
K2 O5 K3 O7 -13.8(5) . . . . ?
K1 O5 K3 O7 91.9(7) 2_765 . . . ?
C15 O5 K3 O7 37.4(15) . . . 2_765 ?
K2 O5 K3 O7 166.2(5) . . . 2_765 ?
K1 O5 K3 O7 -88.1(7) 2_765 . . 2_765 ?
C15 O5 K3 O5 -23(100) . . . 2_765 ?
K2 O5 K3 O5 106(100) . . . 2_765 ?
K1 O5 K3 O5 -149(100) 2_765 . . 2_765 ?
C15 O5 K3 O4 138.4(15) . . . 1_554 ?
K2 O5 K3 O4 -92.7(4) . . . 1_554 ?
K1 O5 K3 O4 12.9(7) 2_765 . . 1_554 ?
C15 O5 K3 O4 -41.6(15) . . . 2_766 ?
K2 O5 K3 O4 87.3(4) . . . 2_766 ?
K1 O5 K3 O4 -167.1(7) 2_765 . . 2_766 ?
C15 O5 K3 O3 98.0(15) . . . 1_554 ?
K2 O5 K3 O3 -133.1(4) . . . 1_554 ?
K1 O5 K3 O3 -27.5(7) 2_765 . . 1_554 ?
C15 O5 K3 O3 -82.0(15) . . . 2_766 ?
K2 O5 K3 O3 46.9(4) . . . 2_766 ?
K1 O5 K3 O3 152.5(7) 2_765 . . 2_766 ?
C15 O5 K3 C14 -63.0(15) . . . 2_766 ?
K2 O5 K3 C14 65.8(5) . . . 2_766 ?
K1 O5 K3 C14 171.5(7) 2_765 . . 2_766 ?
C15 O5 K3 C14 117.0(15) . . . 1_554 ?
K2 O5 K3 C14 -114.2(5) . . . 1_554 ?
K1 O5 K3 C14 -8.5(7) 2_765 . . 1_554 ?
C15 O5 K3 K2 -128.8(16) . . . . ?
K1 O5 K3 K2 105.7(7) 2_765 . . . ?
C15 O5 K3 K2 51.2(16) . . . 2_765 ?
K2 O5 K3 K2 180.000(2) . . . 2_765 ?
K1 O5 K3 K2 -74.3(7) 2_765 . . 2_765 ?
O5 K2 K3 O7 160.9(6) . . . . ?
O3 K2 K3 O7 -90.0(6) 2_766 . . . ?
C15 K2 K3 O7 174.8(6) . . . . ?
I10 K2 K3 O7 -28.8(5) 1_665 . . . ?
I1 K2 K3 O7 76.0(5) 2_765 . . . ?
I5 K2 K3 O7 -141.7(5) 1_565 . . . ?
K1 K2 K3 O7 130.5(5) 2_765 . . . ?
O5 K2 K3 O7 -19.1(6) . . . 2_765 ?
O7 K2 K3 O7 180.0 . . . 2_765 ?
O3 K2 K3 O7 90.0(6) 2_766 . . 2_765 ?
C15 K2 K3 O7 -5.2(6) . . . 2_765 ?
I10 K2 K3 O7 151.2(5) 1_665 . . 2_765 ?
I1 K2 K3 O7 -104.0(5) 2_765 . . 2_765 ?
I5 K2 K3 O7 38.3(5) 1_565 . . 2_765 ?
K1 K2 K3 O7 -49.5(5) 2_765 . . 2_765 ?
O5 K2 K3 O5 180.0 . . . 2_765 ?
O7 K2 K3 O5 19.1(6) . . . 2_765 ?
O3 K2 K3 O5 -70.9(6) 2_766 . . 2_765 ?
C15 K2 K3 O5 -166.1(5) . . . 2_765 ?
I10 K2 K3 O5 -9.7(5) 1_665 . . 2_765 ?
I1 K2 K3 O5 95.1(4) 2_765 . . 2_765 ?
I5 K2 K3 O5 -122.6(4) 1_565 . . 2_765 ?
K1 K2 K3 O5 149.6(4) 2_765 . . 2_765 ?
O7 K2 K3 O5 -160.9(6) . . . . ?
O3 K2 K3 O5 109.1(6) 2_766 . . . ?
C15 K2 K3 O5 13.9(5) . . . . ?
I10 K2 K3 O5 170.3(5) 1_665 . . . ?
I1 K2 K3 O5 -84.9(4) 2_765 . . . ?
I5 K2 K3 O5 57.4(4) 1_565 . . . ?
K1 K2 K3 O5 -30.4(4) 2_765 . . . ?
O5 K2 K3 O4 89.3(6) . . . 1_554 ?
O7 K2 K3 O4 -71.6(6) . . . 1_554 ?
O3 K2 K3 O4 -161.6(6) 2_766 . . 1_554 ?
C15 K2 K3 O4 103.2(5) . . . 1_554 ?
I10 K2 K3 O4 -100.4(4) 1_665 . . 1_554 ?
I1 K2 K3 O4 4.4(4) 2_765 . . 1_554 ?
I5 K2 K3 O4 146.7(4) 1_565 . . 1_554 ?
K1 K2 K3 O4 58.9(4) 2_765 . . 1_554 ?
O5 K2 K3 O4 -90.7(6) . . . 2_766 ?
O7 K2 K3 O4 108.4(6) . . . 2_766 ?
O3 K2 K3 O4 18.4(6) 2_766 . . 2_766 ?
C15 K2 K3 O4 -76.8(5) . . . 2_766 ?
I10 K2 K3 O4 79.6(4) 1_665 . . 2_766 ?
I1 K2 K3 O4 -175.6(4) 2_765 . . 2_766 ?
I5 K2 K3 O4 -33.3(4) 1_565 . . 2_766 ?
K1 K2 K3 O4 -121.1(4) 2_765 . . 2_766 ?
O5 K2 K3 O3 70.9(6) . . . 1_554 ?
O7 K2 K3 O3 -90.0(6) . . . 1_554 ?
O3 K2 K3 O3 180.0 2_766 . . 1_554 ?
C15 K2 K3 O3 84.8(5) . . . 1_554 ?
I10 K2 K3 O3 -118.8(4) 1_665 . . 1_554 ?
I1 K2 K3 O3 -14.0(4) 2_765 . . 1_554 ?
I5 K2 K3 O3 128.3(4) 1_565 . . 1_554 ?
K1 K2 K3 O3 40.5(4) 2_765 . . 1_554 ?
O5 K2 K3 O3 -109.1(6) . . . 2_766 ?
O7 K2 K3 O3 90.0(6) . . . 2_766 ?
C15 K2 K3 O3 -95.2(5) . . . 2_766 ?
I10 K2 K3 O3 61.2(4) 1_665 . . 2_766 ?
I1 K2 K3 O3 166.0(4) 2_765 . . 2_766 ?
I5 K2 K3 O3 -51.7(4) 1_565 . . 2_766 ?
K1 K2 K3 O3 -139.5(4) 2_765 . . 2_766 ?
O5 K2 K3 C14 -102.1(5) . . . 2_766 ?
O7 K2 K3 C14 97.0(6) . . . 2_766 ?
O3 K2 K3 C14 7.1(6) 2_766 . . 2_766 ?
C15 K2 K3 C14 -88.2(5) . . . 2_766 ?
I10 K2 K3 C14 68.2(4) 1_665 . . 2_766 ?
I1 K2 K3 C14 173.1(4) 2_765 . . 2_766 ?
I5 K2 K3 C14 -44.6(4) 1_565 . . 2_766 ?
K1 K2 K3 C14 -132.4(4) 2_765 . . 2_766 ?
O5 K2 K3 C14 77.9(5) . . . 1_554 ?
O7 K2 K3 C14 -83.0(6) . . . 1_554 ?
O3 K2 K3 C14 -172.9(6) 2_766 . . 1_554 ?
C15 K2 K3 C14 91.8(5) . . . 1_554 ?
I10 K2 K3 C14 -111.8(4) 1_665 . . 1_554 ?
I1 K2 K3 C14 -6.9(4) 2_765 . . 1_554 ?
I5 K2 K3 C14 135.4(4) 1_565 . . 1_554 ?
K1 K2 K3 C14 47.6(4) 2_765 . . 1_554 ?
O5 K2 K3 K2 -75(100) . . . 2_765 ?
O7 K2 K3 K2 125(100) . . . 2_765 ?
O3 K2 K3 K2 35(100) 2_766 . . 2_765 ?
C15 K2 K3 K2 -61(100) . . . 2_765 ?
I10 K2 K3 K2 96(100) 1_665 . . 2_765 ?
I1 K2 K3 K2 -159(100) 2_765 . . 2_765 ?
I5 K2 K3 K2 -17(100) 1_565 . . 2_765 ?
K1 K2 K3 K2 -105(100) 2_765 . . 2_765 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         7.063
_refine_diff_density_min         -5.566
_refine_diff_density_rms         0.320
####################################################################### 
# 
# 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_1113
_database_code_depnum_ccdc_archive 'CCDC 1517893'
_audit_update_record             
;
2016-11-18 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 I N2 O4 Zn0.50'
_chemical_formula_weight         431.84

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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/n

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

_cell_length_a                   18.7223(11)
_cell_length_b                   5.7758(4)
_cell_length_c                   20.8283(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.165(6)
_cell_angle_gamma                90.00
_cell_volume                     2251.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5930
_cell_measurement_theta_min      2.9320
_cell_measurement_theta_max      27.5180

_exptl_crystal_description       needlelike
_exptl_crystal_colour            reddish
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'Saturn724 (2x2 bin mode)'
_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            14848
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         24.71
_reflns_number_total             3825
_reflns_number_gt                3152
_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  ?

_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)+(0.4000P)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         3825
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1313
_refine_ls_wR_factor_ref         0.4748
_refine_ls_wR_factor_gt          0.4515
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.007

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
Zn1 Zn 0.7500 0.7326(2) 0.2500 0.0282(7) Uani 1 2 d S . .
I1A I 0.26207(8) 0.3088(3) 0.03968(8) 0.0809(8) Uani 0.67 1 d P . .
I1B I 0.3305(4) 0.7076(13) 0.0684(4) 0.0522(18) Uani 0.10 1 d P . .
I1C I 0.4293(3) 0.7635(10) 0.2270(3) 0.0507(14) Uani 0.13 1 d P . .
I1D I 0.4955(5) 1.025(2) 0.3612(5) 0.088(3) Uani 0.10 1 d P . .
O1 O 0.7581(3) 0.9523(11) 0.3213(3) 0.0397(16) Uani 1 1 d . . .
O2 O 0.6413(3) 0.9780(12) 0.3376(3) 0.0441(17) Uani 1 1 d . . .
O3 O 0.6687(3) 0.5197(11) 0.2589(3) 0.0375(15) Uani 1 1 d . . .
O4 O 0.6575(4) 0.5117(12) 0.1527(3) 0.0415(16) Uani 1 1 d . . .
N1 N 0.6566(5) 1.2823(15) 0.4340(4) 0.043(2) Uani 1 1 d . . .
N2 N 0.5539(5) 0.1896(17) 0.1523(5) 0.050(2) Uani 1 1 d . . .
C1 C 0.7035(5) 1.0277(15) 0.3501(4) 0.0320(19) Uani 1 1 d . . .
C2 C 0.7217(6) 1.1897(19) 0.4053(5) 0.044(2) Uani 1 1 d . . .
H2A H 0.7499 1.1052 0.4385 0.052 Uiso 1 1 calc R . .
H2B H 0.7512 1.3193 0.3896 0.052 Uiso 1 1 calc R . .
C3 C 0.6246(6) 1.4631(19) 0.4075(5) 0.049(3) Uani 1 1 d . . .
H3 H 0.6441 1.5316 0.3703 0.059 Uiso 1 1 calc R . .
C4 C 0.5628(7) 1.5552(19) 0.4333(5) 0.054(3) Uani 1 1 d . . .
H4 H 0.5403 1.6864 0.4142 0.065 Uiso 1 1 calc R . .
C5 C 0.5345(5) 1.4531(17) 0.4871(4) 0.041(2) Uani 1 1 d . . .
C6 C 0.5695(8) 1.263(2) 0.5129(5) 0.054(3) Uani 1 1 d . . .
H6 H 0.5506 1.1882 0.5494 0.065 Uiso 1 1 calc R . .
C7 C 0.6299(7) 1.1838(19) 0.4872(5) 0.048(3) Uani 1 1 d . . .
H7 H 0.6541 1.0567 0.5067 0.057 Uiso 1 1 calc R . .
C8 C 0.6402(5) 0.4478(15) 0.2070(4) 0.0329(19) Uani 1 1 d . . .
C9 C 0.5799(6) 0.272(2) 0.2161(5) 0.044(3) Uani 1 1 d . . .
H9A H 0.5976 0.1399 0.2420 0.052 Uiso 1 1 calc R . .
H9B H 0.5402 0.3461 0.2393 0.052 Uiso 1 1 calc R . .
C10 C 0.5013(8) 0.302(3) 0.1219(8) 0.079(5) Uani 1 1 d . . .
H10 H 0.4798 0.4322 0.1415 0.095 Uiso 1 1 calc R . .
C11 C 0.4782(9) 0.231(3) 0.0631(8) 0.084(5) Uani 1 1 d . . .
H11 H 0.4403 0.3115 0.0417 0.101 Uiso 1 1 calc R . .
C12 C 0.5100(6) 0.0415(19) 0.0338(5) 0.051(3) Uani 1 1 d . . .
C13 C 0.5657(5) -0.0690(19) 0.0669(5) 0.044(2) Uani 1 1 d . . .
H13 H 0.5907 -0.1931 0.0476 0.053 Uiso 1 1 calc R . .
C14 C 0.5841(5) 0.0044(18) 0.1280(5) 0.047(2) Uani 1 1 d . . .
H14 H 0.6187 -0.0791 0.1527 0.056 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
Zn1 O1 1.957(6) . ?
Zn1 O1 1.957(6) 2_655 ?
Zn1 O3 1.969(6) . ?
Zn1 O3 1.969(6) 2_655 ?
I1A I1B 2.697(8) . ?
O1 C1 1.272(10) . ?
O2 C1 1.223(11) . ?
O3 C8 1.266(11) . ?
O4 C8 1.239(11) . ?
N1 C3 1.318(14) . ?
N1 C7 1.352(13) . ?
N1 C2 1.468(13) . ?
N2 C14 1.315(14) . ?
N2 C10 1.330(17) . ?
N2 C9 1.486(13) . ?
C1 C2 1.517(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(17) . ?
C5 C5 1.509(18) 3_686 ?
C6 C7 1.341(18) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.531(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.35(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(15) . ?
C12 C12 1.53(2) 3_655 ?
C13 C14 1.379(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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
O1 Zn1 O1 99.2(4) . 2_655 ?
O1 Zn1 O3 112.4(3) . . ?
O1 Zn1 O3 115.4(3) 2_655 . ?
O1 Zn1 O3 115.4(3) . 2_655 ?
O1 Zn1 O3 112.4(3) 2_655 2_655 ?
O3 Zn1 O3 102.7(4) . 2_655 ?
C1 O1 Zn1 121.9(6) . . ?
C8 O3 Zn1 116.0(5) . . ?
C3 N1 C7 120.2(9) . . ?
C3 N1 C2 119.5(9) . . ?
C7 N1 C2 120.2(10) . . ?
C14 N2 C10 122.3(11) . . ?
C14 N2 C9 118.1(10) . . ?
C10 N2 C9 119.7(11) . . ?
O2 C1 O1 126.2(8) . . ?
O2 C1 C2 120.3(8) . . ?
O1 C1 C2 113.5(8) . . ?
N1 C2 C1 111.0(8) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 121.0(10) . . ?
N1 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.1(11) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 117.9(10) . . ?
C6 C5 C5 123.4(11) . 3_686 ?
C4 C5 C5 118.7(12) . 3_686 ?
C7 C6 C5 121.0(10) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 N1 120.7(11) . . ?
C6 C7 H7 119.6 . . ?
N1 C7 H7 119.6 . . ?
O4 C8 O3 124.6(8) . . ?
O4 C8 C9 121.2(8) . . ?
O3 C8 C9 114.2(8) . . ?
N2 C9 C8 109.3(8) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 120.3(13) . . ?
N2 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.0(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 117.8(11) . . ?
C13 C12 C12 118.6(13) . 3_655 ?
C11 C12 C12 123.5(13) . 3_655 ?
C14 C13 C12 119.1(11) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.5 . . ?
N2 C14 C13 120.2(10) . . ?
N2 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

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
O1 Zn1 O1 C1 90.0(7) 2_655 . . . ?
O3 Zn1 O1 C1 -32.4(7) . . . . ?
O3 Zn1 O1 C1 -149.7(6) 2_655 . . . ?
O1 Zn1 O3 C8 149.8(6) . . . . ?
O1 Zn1 O3 C8 37.1(7) 2_655 . . . ?
O3 Zn1 O3 C8 -85.6(6) 2_655 . . . ?
Zn1 O1 C1 O2 -0.7(13) . . . . ?
Zn1 O1 C1 C2 178.0(6) . . . . ?
C3 N1 C2 C1 -83.2(11) . . . . ?
C7 N1 C2 C1 97.3(12) . . . . ?
O2 C1 C2 N1 -4.8(13) . . . . ?
O1 C1 C2 N1 176.4(8) . . . . ?
C7 N1 C3 C4 -0.5(16) . . . . ?
C2 N1 C3 C4 179.9(10) . . . . ?
N1 C3 C4 C5 -0.6(18) . . . . ?
C3 C4 C5 C6 0.2(17) . . . . ?
C3 C4 C5 C5 -177.1(12) . . . 3_686 ?
C4 C5 C6 C7 1.3(18) . . . . ?
C5 C5 C6 C7 178.4(12) 3_686 . . . ?
C5 C6 C7 N1 -2.4(19) . . . . ?
C3 N1 C7 C6 2.0(16) . . . . ?
C2 N1 C7 C6 -178.4(11) . . . . ?
Zn1 O3 C8 O4 -4.0(12) . . . . ?
Zn1 O3 C8 C9 176.8(7) . . . . ?
C14 N2 C9 C8 90.8(11) . . . . ?
C10 N2 C9 C8 -89.7(14) . . . . ?
O4 C8 C9 N2 4.4(13) . . . . ?
O3 C8 C9 N2 -176.4(8) . . . . ?
C14 N2 C10 C11 -2(3) . . . . ?
C9 N2 C10 C11 178.5(15) . . . . ?
N2 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C11 C12 C12 -176.6(17) . . . 3_655 ?
C11 C12 C13 C14 3.8(18) . . . . ?
C12 C12 C13 C14 -179.9(11) 3_655 . . . ?
C10 N2 C14 C13 5.4(18) . . . . ?
C9 N2 C14 C13 -175.0(10) . . . . ?
C12 C13 C14 N2 -6.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.685
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.284
