# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_[HgI2(IM1)2][Hg2I6]-2H2O
_database_code_depnum_ccdc_archive 'CCDC 1028664'
_audit_update_record             
;
2017-08-24 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-23
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
[HgI2(IM1)2][Hg2I6]-2H2O
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_sum            'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_weight         2548.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'
'-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                   16.055(6)
_cell_length_b                   20.351(9)
_cell_length_c                   22.103(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.976(12)
_cell_angle_gamma                90
_cell_volume                     7168(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    16168
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            24896
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6280
_reflns_number_gt                5004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2004)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 for windows version 2014.1 (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+828.0785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     389
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.166
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.37492(6) 0.75603(5) 0.53884(4) 0.0549(3) Uani 1 1 d . . . . .
Hg2 Hg 0.28688(15) 0.23348(10) 0.67003(9) 0.0639(6) Uani 0.5 1 d . . P . .
I1 I 0.47697(10) 0.85524(9) 0.51595(9) 0.0678(5) Uani 1 1 d . . . . .
I2 I 0.43794(11) 0.66126(8) 0.61892(7) 0.0574(4) Uani 1 1 d . . . . .
I3 I 0.28725(9) 0.70175(8) 0.42624(6) 0.0494(4) Uani 1 1 d . . . . .
I4 I 0.2143(3) 0.19148(16) 0.56147(16) 0.0677(10) Uani 0.5 1 d . . P A .
I5 I 0.3592(3) 0.17268(19) 0.76885(19) 0.0822(12) Uani 0.5 1 d . . P A .
O1 O 0.0559(16) 0.5299(16) 0.7960(10) 0.136(10) Uani 1 1 d . U . . .
O2 O 0.5675(11) 0.7534(9) 0.5894(8) 0.065(5) Uani 1 1 d . . . . .
O101 O 0.1143(12) 0.6125(9) 1.2502(9) 0.074(5) Uani 1 1 d . . . . .
N1 N 0.2890(9) 0.4777(8) 0.9795(7) 0.035(4) Uani 1 1 d . . . . .
N2 N 0.3271(11) 0.5140(9) 0.8945(8) 0.046(4) Uani 1 1 d . . . . .
N101 N 0.1709(15) 0.6917(12) 1.2056(8) 0.069(6) Uani 1 1 d . U . . .
C1 C 0.3788(14) 0.4904(13) 0.9949(10) 0.055(6) Uani 1 1 d . . . . .
H1 H 0.410179 0.449340 1.005624 0.066 Uiso 1 1 calc R U . . .
H2 H 0.389336 0.521911 1.029148 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4022(12) 0.5197(11) 0.9360(10) 0.046(5) Uani 1 1 d . . . . .
H3 H 0.419245 0.566246 0.941820 0.055 Uiso 1 1 calc R U . . .
H4 H 0.448751 0.494804 0.921250 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2662(13) 0.4907(9) 0.9226(9) 0.038(5) Uani 1 1 d . . . . .
C4 C 0.1784(13) 0.4792(12) 0.8907(9) 0.048(5) Uani 1 1 d . . . . .
H5 H 0.155359 0.438694 0.907168 0.058 Uiso 1 1 calc R U . . .
H6 H 0.181269 0.472231 0.846716 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1184(14) 0.5368(14) 0.8987(12) 0.063(7) Uani 1 1 d . . . . .
H7 H 0.145037 0.578821 0.889217 0.076 Uiso 1 1 calc R U . . .
H5B H 0.105541 0.538550 0.941330 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0368(18) 0.5262(17) 0.8549(13) 0.083(9) Uani 1 1 d . U . . .
H8 H 0.012539 0.482677 0.862246 0.099 Uiso 1 1 calc R U . . .
H9 H -0.004853 0.560379 0.861900 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2395(13) 0.4488(9) 1.0261(9) 0.039(5) Uani 1 1 d . . . . .
H10 H 0.271132 0.411526 1.046451 0.047 Uiso 1 1 calc R U . . .
H11 H 0.185792 0.431503 1.005469 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2215(13) 0.4980(12) 1.0733(9) 0.046(5) Uani 1 1 d . . . . .
C12 C 0.2207(13) 0.5645(11) 1.0615(9) 0.044(5) Uani 1 1 d . . . . .
H12 H 0.235207 0.580054 1.023640 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1980(15) 0.6107(11) 1.1066(11) 0.056(6) Uani 1 1 d . . . . .
H13 H 0.198665 0.656758 1.099554 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1748(14) 0.5847(13) 1.1610(10) 0.055(6) Uani 1 1 d . . . . .
C15 C 0.1749(15) 0.5182(13) 1.1709(9) 0.055(6) Uani 1 1 d . . . . .
H14 H 0.160129 0.501372 1.208272 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1963(12) 0.4761(11) 1.1273(10) 0.045(5) Uani 1 1 d . . . . .
H15 H 0.193718 0.430161 1.134348 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3200(16) 0.5401(11) 0.8330(9) 0.051(6) Uani 1 1 d . . . . .
H16 H 0.350642 0.582306 0.833628 0.061 Uiso 1 1 calc R U . . .
H17 H 0.260120 0.549226 0.819195 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3533(11) 0.4952(9) 0.7880(8) 0.033(4) Uani 1 1 d . . . . .
C22 C 0.3515(14) 0.4251(11) 0.7936(10) 0.050(5) Uani 1 1 d . . . . .
H18 H 0.333975 0.406311 0.829290 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3742(14) 0.3847(12) 0.7496(8) 0.047(5) Uani 1 1 d . . . . .
H19 H 0.370673 0.338305 0.753655 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4027(12) 0.4125(10) 0.6984(8) 0.036(4) Uani 1 1 d . . . . .
C25 C 0.4039(12) 0.4798(11) 0.6920(9) 0.044(5) Uani 1 1 d . . . . .
H20 H 0.421724 0.498628 0.656382 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3804(13) 0.5185(11) 0.7350(9) 0.045(5) Uani 1 1 d . . . . .
H21 H 0.382303 0.564740 0.729170 0.054 Uiso 1 1 calc R U . . .
C101 C 0.1545(16) 0.6307(14) 1.2075(11) 0.058(6) Uani 1 1 d . . . . .
C102 C 0.1034(18) 0.6669(12) 1.2904(10) 0.060(7) Uani 1 1 d . . . . .
H22 H 0.137507 0.660615 1.330403 0.072 Uiso 1 1 calc R U . . .
H23 H 0.043764 0.671728 1.296860 0.072 Uiso 1 1 calc R U . . .
C103 C 0.133(2) 0.7265(17) 1.2578(14) 0.095(10) Uani 1 1 d . U . . .
H24 H 0.176020 0.751834 1.284135 0.115 Uiso 1 1 calc R U . . .
H25 H 0.086132 0.755795 1.242378 0.115 Uiso 1 1 calc R U . . .
C201 C 0.4263(16) 0.3650(14) 0.6502(11) 0.061(6) Uani 1 1 d . U . . .
O201 O 0.4573(11) 0.3940(9) 0.6027(8) 0.071(5) Uani 1 1 d . . . . .
C202 C 0.4708(18) 0.3362(16) 0.5644(13) 0.077(8) Uani 0.56(6) 1 d . . P A 1
H26 H 0.443415 0.343582 0.522380 0.092 Uiso 0.56(6) 1 calc R U P A 1
H27 H 0.531680 0.330038 0.562679 0.092 Uiso 0.56(6) 1 calc R U P A 1
C203 C 0.438(4) 0.281(2) 0.588(2) 0.057(14) Uani 0.56(6) 1 d . U P A 1
H30 H 0.482430 0.247597 0.599306 0.068 Uiso 0.56(6) 1 calc R U P A 1
H31 H 0.393898 0.261002 0.558567 0.068 Uiso 0.56(6) 1 calc R U P A 1
N201 N 0.402(3) 0.3047(15) 0.6443(19) 0.045(11) Uani 0.56(6) 1 d . U P A 1
C205 C 0.4708(18) 0.3362(16) 0.5644(13) 0.077(8) Uani 0.44(6) 1 d . . P A 2
H28 H 0.521948 0.340863 0.543812 0.092 Uiso 0.44(6) 1 calc R U P A 2
H29 H 0.421856 0.327558 0.533713 0.092 Uiso 0.44(6) 1 calc R U P A 2
C204 C 0.482(5) 0.278(3) 0.619(4) 0.08(2) Uani 0.44(6) 1 d . U P A 2
H32 H 0.449120 0.237971 0.606626 0.091 Uiso 0.44(6) 1 calc R U P A 2
H33 H 0.541797 0.265638 0.630121 0.091 Uiso 0.44(6) 1 calc R U P A 2
N202 N 0.450(3) 0.311(2) 0.6667(18) 0.039(13) Uani 0.44(6) 1 d . U P A 2


_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
Hg1 I1 2.687(2) . ?
Hg1 I2 2.7278(19) . ?
Hg1 I3 2.9232(18) . ?
Hg1 I3 2.933(2) 7_566 ?
Hg2 N201 2.46(4) . ?
Hg2 N101 2.60(3) 6_565 ?
Hg2 I5 2.652(4) . ?
Hg2 I4 2.677(4) . ?
O1 C6 1.38(3) . ?
O101 C101 1.26(3) . ?
O101 C102 1.44(3) . ?
N1 C3 1.29(2) . ?
N1 C1 1.46(3) . ?
N1 C10 1.50(2) . ?
N2 C3 1.31(3) . ?
N2 C2 1.43(3) . ?
N2 C20 1.45(3) . ?
N101 C101 1.27(3) . ?
N101 C103 1.54(3) . ?
C1 C2 1.52(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C4 1.52(3) . ?
C4 C5 1.54(3) . ?
C4 H5 0.9900 . ?
C4 H6 0.9900 . ?
C5 C6 1.55(3) . ?
C5 H7 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H8 0.9900 . ?
C6 H9 0.9900 . ?
C10 C11 1.50(3) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 C12 1.38(3) . ?
C11 C16 1.38(3) . ?
C12 C13 1.45(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(3) . ?
C14 C101 1.46(3) . ?
C15 C16 1.36(3) . ?
C15 H14 0.9500 . ?
C16 H15 0.9500 . ?
C20 C21 1.50(3) . ?
C20 H16 0.9900 . ?
C20 H17 0.9900 . ?
C21 C26 1.38(3) . ?
C21 C22 1.43(3) . ?
C22 C23 1.36(3) . ?
C22 H18 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H19 0.9500 . ?
C24 C25 1.38(3) . ?
C24 C201 1.52(3) . ?
C25 C26 1.33(3) . ?
C25 H20 0.9500 . ?
C26 H21 0.9500 . ?
C102 C103 1.52(4) . ?
C102 H22 0.9900 . ?
C102 H23 0.9900 . ?
C103 H24 0.9900 . ?
C103 H25 0.9900 . ?
C201 N202 1.21(5) . ?
C201 N201 1.29(4) . ?
C201 O201 1.35(3) . ?
O201 C205 1.48(3) . ?
O201 C202 1.48(3) . ?
C202 C203 1.38(5) . ?
C202 H26 0.9900 . ?
C202 H27 0.9900 . ?
C203 N201 1.51(5) . ?
C203 H30 0.9900 . ?
C203 H31 0.9900 . ?
C205 C204 1.69(8) . ?
C205 H28 0.9900 . ?
C205 H29 0.9900 . ?
C204 N202 1.40(8) . ?
C204 H32 0.9900 . ?
C204 H33 0.9900 . ?

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
I1 Hg1 I2 117.83(7) . . ?
I1 Hg1 I3 111.42(7) . . ?
I2 Hg1 I3 112.80(6) . . ?
I1 Hg1 I3 114.24(6) . 7_566 ?
I2 Hg1 I3 107.91(6) . 7_566 ?
I3 Hg1 I3 89.07(5) . 7_566 ?
N201 Hg2 N101 107.9(9) . 6_565 ?
N201 Hg2 I5 101.5(11) . . ?
N101 Hg2 I5 106.4(4) 6_565 . ?
N201 Hg2 I4 103.7(10) . . ?
N101 Hg2 I4 102.0(5) 6_565 . ?
I5 Hg2 I4 133.52(15) . . ?
Hg1 I3 Hg1 90.93(5) . 7_566 ?
C101 O101 C102 110(2) . . ?
C3 N1 C1 110.2(16) . . ?
C3 N1 C10 129.7(16) . . ?
C1 N1 C10 120.0(16) . . ?
C3 N2 C2 110.2(17) . . ?
C3 N2 C20 126.7(19) . . ?
C2 N2 C20 122.5(18) . . ?
C101 N101 C103 109(2) . . ?
C101 N101 Hg2 137.9(18) . 6_566 ?
C103 N101 Hg2 108.6(19) . 6_566 ?
N1 C1 C2 102.1(16) . . ?
N1 C1 H1 111.4 . . ?
C2 C1 H1 111.4 . . ?
N1 C1 H2 111.4 . . ?
C2 C1 H2 111.4 . . ?
H1 C1 H2 109.2 . . ?
N2 C2 C1 104.0(17) . . ?
N2 C2 H3 111.0 . . ?
C1 C2 H3 111.0 . . ?
N2 C2 H4 111.0 . . ?
C1 C2 H4 111.0 . . ?
H3 C2 H4 109.0 . . ?
N1 C3 N2 113.3(18) . . ?
N1 C3 C4 123.8(18) . . ?
N2 C3 C4 122.8(18) . . ?
C3 C4 C5 112.9(18) . . ?
C3 C4 H5 109.0 . . ?
C5 C4 H5 109.0 . . ?
C3 C4 H6 109.0 . . ?
C5 C4 H6 109.0 . . ?
H5 C4 H6 107.8 . . ?
C4 C5 C6 108(2) . . ?
C4 C5 H7 110.0 . . ?
C6 C5 H7 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H7 C5 H5B 108.4 . . ?
O1 C6 C5 108(3) . . ?
O1 C6 H8 110.0 . . ?
C5 C6 H8 110.0 . . ?
O1 C6 H9 110.0 . . ?
C5 C6 H9 110.0 . . ?
H8 C6 H9 108.4 . . ?
N1 C10 C11 112.3(16) . . ?
N1 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
N1 C10 H11 109.1 . . ?
C11 C10 H11 109.1 . . ?
H10 C10 H11 107.9 . . ?
C12 C11 C16 119(2) . . ?
C12 C11 C10 121.5(18) . . ?
C16 C11 C10 119(2) . . ?
C11 C12 C13 120(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 117(2) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C13 121(2) . . ?
C15 C14 C101 121(2) . . ?
C13 C14 C101 118(2) . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H14 119.9 . . ?
C14 C15 H14 119.9 . . ?
C15 C16 C11 122(2) . . ?
C15 C16 H15 118.9 . . ?
C11 C16 H15 118.9 . . ?
N2 C20 C21 114.0(18) . . ?
N2 C20 H16 108.8 . . ?
C21 C20 H16 108.8 . . ?
N2 C20 H17 108.8 . . ?
C21 C20 H17 108.8 . . ?
H16 C20 H17 107.6 . . ?
C26 C21 C22 115.3(19) . . ?
C26 C21 C20 121.9(18) . . ?
C22 C21 C20 122.5(18) . . ?
C23 C22 C21 122(2) . . ?
C23 C22 H18 118.9 . . ?
C21 C22 H18 118.9 . . ?
C22 C23 C24 119(2) . . ?
C22 C23 H19 120.7 . . ?
C24 C23 H19 120.7 . . ?
C25 C24 C23 119.9(19) . . ?
C25 C24 C201 123.6(19) . . ?
C23 C24 C201 116(2) . . ?
C26 C25 C24 121(2) . . ?
C26 C25 H20 119.7 . . ?
C24 C25 H20 119.7 . . ?
C25 C26 C21 123(2) . . ?
C25 C26 H21 118.3 . . ?
C21 C26 H21 118.3 . . ?
O101 C101 N101 116(2) . . ?
O101 C101 C14 121(2) . . ?
N101 C101 C14 123(2) . . ?
O101 C102 C103 104.6(19) . . ?
O101 C102 H22 110.8 . . ?
C103 C102 H22 110.8 . . ?
O101 C102 H23 110.8 . . ?
C103 C102 H23 110.8 . . ?
H22 C102 H23 108.9 . . ?
C102 C103 N101 99(2) . . ?
C102 C103 H24 111.9 . . ?
N101 C103 H24 111.9 . . ?
C102 C103 H25 111.9 . . ?
N101 C103 H25 111.9 . . ?
H24 C103 H25 109.6 . . ?
N202 C201 O201 120(3) . . ?
N201 C201 O201 118(2) . . ?
N202 C201 C24 118(3) . . ?
N201 C201 C24 125(2) . . ?
O201 C201 C24 114(2) . . ?
C201 O201 C205 101(2) . . ?
C201 O201 C202 101(2) . . ?
C203 C202 O201 110(3) . . ?
C203 C202 H26 109.6 . . ?
O201 C202 H26 109.6 . . ?
C203 C202 H27 109.6 . . ?
O201 C202 H27 109.6 . . ?
H26 C202 H27 108.2 . . ?
C202 C203 N201 105(3) . . ?
C202 C203 H30 110.8 . . ?
N201 C203 H30 110.8 . . ?
C202 C203 H31 110.8 . . ?
N201 C203 H31 110.8 . . ?
H30 C203 H31 108.9 . . ?
C201 N201 C203 104(3) . . ?
C201 N201 Hg2 140(2) . . ?
C203 N201 Hg2 112(3) . . ?
O201 C205 C204 99(3) . . ?
O201 C205 H28 111.9 . . ?
C204 C205 H28 111.9 . . ?
O201 C205 H29 111.9 . . ?
C204 C205 H29 111.9 . . ?
H28 C205 H29 109.6 . . ?
N202 C204 C205 100(4) . . ?
N202 C204 H32 111.7 . . ?
C205 C204 H32 111.7 . . ?
N202 C204 H33 111.7 . . ?
C205 C204 H33 111.7 . . ?
H32 C204 H33 109.4 . . ?
C201 N202 C204 110(4) . . ?

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
C3 N1 C1 C2 5(2) . . . . ?
C10 N1 C1 C2 -179.3(17) . . . . ?
C3 N2 C2 C1 4(2) . . . . ?
C20 N2 C2 C1 176.1(19) . . . . ?
N1 C1 C2 N2 -5(2) . . . . ?
C1 N1 C3 N2 -3(3) . . . . ?
C10 N1 C3 N2 -177.9(18) . . . . ?
C1 N1 C3 C4 176(2) . . . . ?
C10 N1 C3 C4 1(3) . . . . ?
C2 N2 C3 N1 -1(2) . . . . ?
C20 N2 C3 N1 -172.6(19) . . . . ?
C2 N2 C3 C4 179.8(19) . . . . ?
C20 N2 C3 C4 8(3) . . . . ?
N1 C3 C4 C5 85(3) . . . . ?
N2 C3 C4 C5 -96(2) . . . . ?
C3 C4 C5 C6 169(2) . . . . ?
C4 C5 C6 O1 -65(3) . . . . ?
C3 N1 C10 C11 -110(2) . . . . ?
C1 N1 C10 C11 75(2) . . . . ?
N1 C10 C11 C12 24(3) . . . . ?
N1 C10 C11 C16 -163.3(18) . . . . ?
C16 C11 C12 C13 3(3) . . . . ?
C10 C11 C12 C13 176(2) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C12 C13 C14 C15 1(4) . . . . ?
C12 C13 C14 C101 178(2) . . . . ?
C13 C14 C15 C16 -1(4) . . . . ?
C101 C14 C15 C16 -178(2) . . . . ?
C14 C15 C16 C11 3(4) . . . . ?
C12 C11 C16 C15 -4(3) . . . . ?
C10 C11 C16 C15 -177(2) . . . . ?
C3 N2 C20 C21 -106(2) . . . . ?
C2 N2 C20 C21 84(3) . . . . ?
N2 C20 C21 C26 -155.8(19) . . . . ?
N2 C20 C21 C22 31(3) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
C20 C21 C22 C23 173(2) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C22 C23 C24 C201 -179(2) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C201 C24 C25 C26 178(2) . . . . ?
C24 C25 C26 C21 0(3) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C20 C21 C26 C25 -174(2) . . . . ?
C102 O101 C101 N101 -5(3) . . . . ?
C102 O101 C101 C14 179(2) . . . . ?
C103 N101 C101 O101 -1(3) . . . . ?
Hg2 N101 C101 O101 150.1(19) 6_566 . . . ?
C103 N101 C101 C14 174(2) . . . . ?
Hg2 N101 C101 C14 -34(4) 6_566 . . . ?
C15 C14 C101 O101 -20(4) . . . . ?
C13 C14 C101 O101 162(2) . . . . ?
C15 C14 C101 N101 164(3) . . . . ?
C13 C14 C101 N101 -13(4) . . . . ?
C101 O101 C102 C103 9(3) . . . . ?
O101 C102 C103 N101 -9(3) . . . . ?
C101 N101 C103 C102 6(3) . . . . ?
Hg2 N101 C103 C102 -153.7(18) 6_566 . . . ?
C25 C24 C201 N202 156(4) . . . . ?
C23 C24 C201 N202 -28(4) . . . . ?
C25 C24 C201 N201 -156(3) . . . . ?
C23 C24 C201 N201 20(4) . . . . ?
C25 C24 C201 O201 7(3) . . . . ?
C23 C24 C201 O201 -177(2) . . . . ?
N202 C201 O201 C205 33(4) . . . . ?
C24 C201 O201 C205 -178(2) . . . . ?
N201 C201 O201 C202 -14(4) . . . . ?
C24 C201 O201 C202 -178(2) . . . . ?
C201 O201 C202 C203 7(4) . . . . ?
O201 C202 C203 N201 0(5) . . . . ?
O201 C201 N201 C203 14(5) . . . . ?
C24 C201 N201 C203 177(3) . . . . ?
O201 C201 N201 Hg2 -139(4) . . . . ?
C24 C201 N201 Hg2 23(7) . . . . ?
C202 C203 N201 C201 -8(5) . . . . ?
C202 C203 N201 Hg2 154(3) . . . . ?
C201 O201 C205 C204 -25(4) . . . . ?
O201 C205 C204 N202 16(5) . . . . ?
O201 C201 N202 C204 -23(6) . . . . ?
C24 C201 N202 C204 -170(4) . . . . ?
C205 C204 N202 C201 2(6) . . . . ?

_refine_diff_density_max         1.781
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.263

# start Validation Reply Form
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact I1 .. O2 .. 2.91 Ang.
RESPONSE: Because the residual electron density of the neighboring I1 and I2 
atoms were very high, the proton atoms of O2 could not be found in the 
differential Fourier map. Therefore, H atoms could not be located there.
;
# end Validation Reply Form


