# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1541661'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Hg2 I4 N4 O4'
_chemical_formula_sum            'C32 H40 Hg2 I4 N4 O4'
_chemical_formula_weight         1453.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.1519(3)
_cell_length_b                   17.9729(4)
_cell_length_c                   8.0831(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.051(2)
_cell_angle_gamma                90.00
_cell_volume                     2040.39(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5610
_cell_measurement_theta_min      3.1439
_cell_measurement_theta_max      70.5616

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1045
_exptl_crystal_size_mid          0.0393
_exptl_crystal_size_min          0.0197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    37.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16069
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         70.70
_reflns_number_total             3812
_reflns_number_gt                2965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_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)+(0.0241P)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         3812
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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
Hg1 Hg 0.30690(2) 0.052124(14) 0.21042(4) 0.06027(10) Uani 1 1 d . . .
I1 I 0.49500(3) 0.07171(2) 0.22726(6) 0.06614(14) Uani 1 1 d . . .
I2 I 0.15081(3) 0.13319(3) 0.16767(7) 0.07118(15) Uani 1 1 d . . .
C4 C 0.0814(6) -0.0620(4) 0.6312(10) 0.069(2) Uani 1 1 d . . .
C7 C 0.2840(5) -0.1707(3) 0.1679(8) 0.0552(16) Uani 1 1 d . . .
O2 O 0.3782(3) -0.1576(3) 0.1674(6) 0.0721(13) Uani 1 1 d . . .
C16 C 0.4466(5) -0.2022(4) 0.2696(10) 0.0678(19) Uani 1 1 d . . .
H16A H 0.4444 -0.2534 0.2309 0.081 Uiso 1 1 calc R . .
H16B H 0.4338 -0.2015 0.3847 0.081 Uiso 1 1 calc R . .
C10 C 0.0871(6) -0.1831(4) 0.1531(10) 0.070(2) Uani 1 1 d . . .
N1 N 0.3047(5) -0.0323(3) 0.4461(7) 0.0548(13) Uani 1 1 d . . .
C8 C 0.2235(5) -0.1174(3) 0.0824(7) 0.0499(14) Uani 1 1 d . . .
C6 C 0.1398(5) 0.0612(4) 0.6966(9) 0.0623(17) Uani 1 1 d . . .
H6 H 0.1335 0.1072 0.7468 0.075 Uiso 1 1 calc R . .
C14 C 0.3764(6) 0.2056(4) 0.6387(11) 0.069(2) Uani 1 1 d . . .
C13 C 0.2832(6) 0.1699(4) 0.6563(11) 0.068(2) Uani 1 1 d . . .
C1 C 0.2177(5) 0.0470(3) 0.6136(8) 0.0528(15) Uani 1 1 d . . .
C3 C 0.1579(5) -0.0759(4) 0.5477(9) 0.0618(18) Uani 1 1 d . . .
C2 C 0.2274(4) -0.0225(3) 0.5388(7) 0.0462(13) Uani 1 1 d . . .
C5 C 0.0716(6) 0.0070(5) 0.7049(10) 0.073(2) Uani 1 1 d . . .
C12 C 0.2429(6) -0.2309(4) 0.2434(10) 0.0669(19) Uani 1 1 d . . .
C9 C 0.1265(5) -0.1237(4) 0.0778(9) 0.0615(17) Uani 1 1 d . . .
H9 H 0.0870 -0.0877 0.0234 0.074 Uiso 1 1 calc R . .
O1 O 0.2904(3) 0.0941(2) 0.5980(6) 0.0614(11) Uani 1 1 d . . .
N2 N 0.2670(5) -0.0553(3) 0.0129(8) 0.0566(14) Uani 1 1 d . . .
C15 C 0.5407(6) -0.1688(4) 0.2543(10) 0.074(2) Uani 1 1 d . . .
H15A H 0.5389 -0.1166 0.2846 0.089 Uiso 1 1 calc R . .
H15B H 0.5521 -0.1713 0.1385 0.089 Uiso 1 1 calc R . .
C11 C 0.1457(7) -0.2366(4) 0.2354(10) 0.075(2) Uani 1 1 d . . .
H3 H 0.171(5) -0.121(4) 0.508(9) 0.07(2) Uiso 1 1 d . . .
H12 H 0.282(6) -0.264(4) 0.304(10) 0.09(3) Uiso 1 1 d . . .
H5 H 0.017(5) 0.015(4) 0.754(9) 0.08(2) Uiso 1 1 d . . .
H11 H 0.127(5) -0.281(4) 0.283(9) 0.08(2) Uiso 1 1 d . . .
H10 H 0.016(6) -0.184(4) 0.151(11) 0.10(3) Uiso 1 1 d . . .
H13A H 0.223(5) 0.194(3) 0.594(8) 0.060(18) Uiso 1 1 d . . .
H13B H 0.274(5) 0.168(3) 0.786(9) 0.063(19) Uiso 1 1 d . . .
H14A H 0.395(5) 0.202(4) 0.517(9) 0.07(2) Uiso 1 1 d . . .
H14B H 0.366(6) 0.259(5) 0.661(10) 0.10(3) Uiso 1 1 d . . .
H22B H 0.235(4) -0.040(3) -0.075(8) 0.046(17) Uiso 1 1 d . . .
H21A H 0.308(5) -0.080(4) 0.414(9) 0.07(2) Uiso 1 1 d . . .
H22A H 0.317(6) -0.066(4) -0.016(11) 0.09(3) Uiso 1 1 d . . .
H21B H 0.354(6) -0.025(4) 0.500(11) 0.08(3) Uiso 1 1 d . . .
H4 H 0.033(7) -0.097(5) 0.634(11) 0.12(3) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.439(6) . ?
Hg1 N2 2.525(6) . ?
Hg1 I2 2.6333(5) . ?
Hg1 I1 2.6721(5) . ?
C4 C3 1.368(11) . ?
C4 C5 1.391(11) . ?
C4 H4 0.93(9) . ?
C7 O2 1.354(8) . ?
C7 C12 1.403(10) . ?
C7 C8 1.408(8) . ?
O2 C16 1.438(8) . ?
C16 C15 1.480(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C10 C9 1.379(10) . ?
C10 C11 1.386(11) . ?
C10 H10 1.01(9) . ?
N1 C2 1.411(8) . ?
N1 H21A 0.90(7) . ?
N1 H21B 0.79(8) . ?
C8 C9 1.374(9) . ?
C8 N2 1.424(8) . ?
C6 C5 1.379(11) . ?
C6 C1 1.383(9) . ?
C6 H6 0.9300 . ?
C14 C13 1.489(11) . ?
C14 C15 1.521(10) 3_656 ?
C14 H14A 1.05(7) . ?
C14 H14B 0.99(8) . ?
C13 O1 1.450(8) . ?
C13 H13A 1.03(7) . ?
C13 H13B 1.08(7) . ?
C1 O1 1.350(8) . ?
C1 C2 1.402(8) . ?
C3 C2 1.381(9) . ?
C3 H3 0.90(7) . ?
C5 H5 0.92(7) . ?
C12 C11 1.373(11) . ?
C12 H12 0.92(8) . ?
C9 H9 0.9300 . ?
N2 H22B 0.84(6) . ?
N2 H22A 0.79(8) . ?
C15 C14 1.521(10) 3_656 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11 0.95(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 N2 89.7(2) . . ?
N1 Hg1 I2 110.84(14) . . ?
N2 Hg1 I2 102.78(16) . . ?
N1 Hg1 I1 98.66(16) . . ?
N2 Hg1 I1 106.08(16) . . ?
I2 Hg1 I1 138.433(17) . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 121(6) . . ?
C5 C4 H4 119(6) . . ?
O2 C7 C12 126.7(6) . . ?
O2 C7 C8 114.8(5) . . ?
C12 C7 C8 118.5(7) . . ?
C7 O2 C16 119.6(5) . . ?
O2 C16 C15 105.9(6) . . ?
O2 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10 118(5) . . ?
C11 C10 H10 122(5) . . ?
C2 N1 Hg1 115.0(4) . . ?
C2 N1 H21A 111(4) . . ?
Hg1 N1 H21A 111(5) . . ?
C2 N1 H21B 112(6) . . ?
Hg1 N1 H21B 104(6) . . ?
H21A N1 H21B 104(7) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 N2 122.2(6) . . ?
C7 C8 N2 117.4(6) . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C13 C14 C15 112.8(7) . 3_656 ?
C13 C14 H14A 113(4) . . ?
C15 C14 H14A 104(4) 3_656 . ?
C13 C14 H14B 104(5) . . ?
C15 C14 H14B 116(5) 3_656 . ?
H14A C14 H14B 106(6) . . ?
O1 C13 C14 106.0(6) . . ?
O1 C13 H13A 109(3) . . ?
C14 C13 H13A 118(4) . . ?
O1 C13 H13B 108(3) . . ?
C14 C13 H13B 109(4) . . ?
H13A C13 H13B 107(5) . . ?
O1 C1 C6 126.3(6) . . ?
O1 C1 C2 113.8(6) . . ?
C6 C1 C2 120.0(6) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 124(5) . . ?
C2 C3 H3 115(4) . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 N1 122.9(6) . . ?
C1 C2 N1 117.6(5) . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 123(5) . . ?
C4 C5 H5 117(5) . . ?
C11 C12 C7 120.3(7) . . ?
C11 C12 H12 120(5) . . ?
C7 C12 H12 119(5) . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C1 O1 C13 118.3(5) . . ?
C8 N2 Hg1 115.1(4) . . ?
C8 N2 H22B 112(4) . . ?
Hg1 N2 H22B 110(4) . . ?
C8 N2 H22A 112(6) . . ?
Hg1 N2 H22A 103(6) . . ?
H22B N2 H22A 104(8) . . ?
C16 C15 C14 114.5(6) . 3_656 ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 3_656 . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 3_656 . ?
H15A C15 H15B 107.6 . . ?
C12 C11 C10 120.5(7) . . ?
C12 C11 H11 112(4) . . ?
C10 C11 H11 127(4) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        70.70
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1541662'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_date             2010-08-11T16:25:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H11 Hg I2 N3'
_chemical_formula_sum            'C12 H11 Hg I2 N3'
_chemical_formula_weight         651.63
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.861(2)
_cell_length_b                   8.7293(8)
_cell_length_c                   21.760(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3202.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6286
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      29.3564
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    13.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.08889
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.4547
_diffrn_orient_matrix_ub_11      0.0390666144
_diffrn_orient_matrix_ub_12      0.0105633685
_diffrn_orient_matrix_ub_13      -0.0274403558
_diffrn_orient_matrix_ub_21      -0.0091032091
_diffrn_orient_matrix_ub_22      -0.0392272167
_diffrn_orient_matrix_ub_23      -0.011262848
_diffrn_orient_matrix_ub_31      -0.0708674213
_diffrn_orient_matrix_ub_32      0.0109222621
_diffrn_orient_matrix_ub_33      -0.0136193891
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_number            23170
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.38
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.875
_reflns_number_total             3888
_reflns_number_gt                2408
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2380
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.018
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.397

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Hg1 Hg 0.07937(4) 0.07193(7) 0.61099(3) 0.0436(3) Uani 1 1 d . . .
I1 I -0.02699(7) -0.03550(14) 0.68987(6) 0.0533(4) Uani 1 1 d . . .
I2 I 0.15319(7) -0.00505(13) 0.50625(6) 0.0527(4) Uani 1 1 d . . .
N1 N 0.1881(7) 0.1421(15) 0.6751(6) 0.039(3) Uani 1 1 d . . .
N2 N 0.0508(8) 0.3363(15) 0.5926(7) 0.045(3) Uani 1 1 d . . .
N3 N -0.1645(8) 0.5569(15) 0.6380(7) 0.044(3) Uani 1 1 d . . .
C1 C 0.1059(11) 0.4236(18) 0.5617(10) 0.051(5) Uani 1 1 d . . .
H1 H 0.1556 0.3789 0.5517 0.062 Uiso 1 1 calc R . .
C2 C 0.0923(12) 0.5686(18) 0.5453(12) 0.064(6) Uani 1 1 d . . .
H2 H 0.1306 0.6246 0.5224 0.076 Uiso 1 1 calc R . .
C3 C 0.0205(11) 0.636(2) 0.5625(8) 0.049(4) Uani 1 1 d . . .
H3 H 0.0114 0.7414 0.5535 0.059 Uiso 1 1 calc R . .
C4 C -0.0366(10) 0.5540(18) 0.5922(9) 0.044(4) Uani 1 1 d . . .
C5 C -0.0159(12) 0.402(2) 0.6075(7) 0.045(4) Uani 1 1 d . . .
H5 H -0.0532 0.3435 0.6304 0.054 Uiso 1 1 calc R . .
C6 C -0.1127(11) 0.627(2) 0.6083(8) 0.048(4) Uani 1 1 d . . .
H6 H -0.1224 0.7292 0.5958 0.058 Uiso 1 1 calc R . .
C7 C -0.2341(10) 0.643(2) 0.6547(9) 0.054(5) Uani 1 1 d . . .
H7A H -0.2816 0.588 0.6393 0.065 Uiso 1 1 calc R . .
H7B H -0.2322 0.7439 0.6343 0.065 Uiso 1 1 calc R . .
C8 C 0.1798(9) 0.1296(19) 0.7351(9) 0.046(4) Uani 1 1 d . . .
H8 H 0.1303 0.0955 0.7508 0.055 Uiso 1 1 calc R . .
C9 C 0.2570(8) 0.1854(18) 0.6531(9) 0.048(4) Uani 1 1 d . . .
H9 H 0.2637 0.1859 0.6097 0.058 Uiso 1 1 calc R . .
C10 C 0.3192(9) 0.230(2) 0.6884(11) 0.060(6) Uani 1 1 d . . .
H10 H 0.3662 0.2698 0.6705 0.073 Uiso 1 1 calc R . .
C11 C 0.3121(9) 0.2145(19) 0.7498(10) 0.055(5) Uani 1 1 d . . .
H11 H 0.3564 0.2383 0.775 0.065 Uiso 1 1 calc R . .
C12 C 0.2420(9) 0.1651(17) 0.7779(8) 0.041(4) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 2.384(13) . ?
Hg1 N2 2.391(13) . ?
Hg1 I1 2.6537(14) . ?
Hg1 I2 2.6825(14) . ?
N1 C9 1.312(19) . ?
N1 C8 1.32(2) . ?
N2 C5 1.30(2) . ?
N2 C1 1.38(2) . ?
N3 C6 1.25(2) . ?
N3 C7 1.44(2) . ?
C1 C2 1.33(2) . ?
C1 H1 0.95 . ?
C2 C3 1.40(3) . ?
C2 H2 0.95 . ?
C3 C4 1.37(2) . ?
C3 H3 0.95 . ?
C4 C5 1.41(2) . ?
C4 C6 1.47(2) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.49(2) 4_556 ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C12 1.44(2) . ?
C8 H8 0.95 . ?
C9 C10 1.36(2) . ?
C9 H9 0.95 . ?
C10 C11 1.35(3) . ?
C10 H10 0.95 . ?
C11 C12 1.40(2) . ?
C11 H11 0.95 . ?
C12 C7 1.49(2) 4_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 N2 90.3(5) . . ?
N1 Hg1 I1 103.4(3) . . ?
N2 Hg1 I1 108.2(4) . . ?
N1 Hg1 I2 101.8(3) . . ?
N2 Hg1 I2 101.1(4) . . ?
I1 Hg1 I2 140.77(5) . . ?
C9 N1 C8 118.7(15) . . ?
C9 N1 Hg1 122.8(12) . . ?
C8 N1 Hg1 118.5(10) . . ?
C5 N2 C1 117.4(14) . . ?
C5 N2 Hg1 123.8(12) . . ?
C1 N2 Hg1 118.7(11) . . ?
C6 N3 C7 116.7(15) . . ?
C2 C1 N2 122.7(18) . . ?
C2 C1 H1 118.7 . . ?
N2 C1 H1 118.7 . . ?
C1 C2 C3 118.6(18) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.0(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 115.6(16) . . ?
C3 C4 C6 120.0(16) . . ?
C5 C4 C6 124.3(16) . . ?
N2 C5 C4 124.6(16) . . ?
N2 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N3 C6 C4 121.6(17) . . ?
N3 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
N3 C7 C12 113.1(14) . 4_556 ?
N3 C7 H7A 109 . . ?
C12 C7 H7A 109 4_556 . ?
N3 C7 H7B 109 . . ?
C12 C7 H7B 109 4_556 . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C12 123.2(15) . . ?
N1 C8 H8 118.4 . . ?
C12 C8 H8 118.4 . . ?
N1 C9 C10 124.0(19) . . ?
N1 C9 H9 118 . . ?
C10 C9 H9 118 . . ?
C11 C10 C9 117.7(17) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 122.6(16) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C8 113.5(16) . . ?
C11 C12 C7 123.3(15) . 4_546 ?
C8 C12 C7 123.1(14) . 4_546 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1541665'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C30 H32 N6 O6'
_chemical_formula_weight         572.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.6824(13)
_cell_length_b                   20.009(3)
_cell_length_c                   8.9455(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.123(3)
_cell_angle_gamma                90
_cell_volume                     1485.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1966
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS, BRUKER (2009)'

_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7915
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_full        25.056
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4671
_reflns_number_gt                3560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.1969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     393
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.010
_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
O1 O 0.0099(4) 0.03674(18) 0.7155(4) 0.0463(9) Uani 1 1 d . . . . .
O2 O -0.6279(3) 0.10332(16) 0.1040(4) 0.0377(8) Uani 1 1 d . . . . .
O3 O -0.5944(4) 0.23890(16) 0.1131(3) 0.0408(8) Uani 1 1 d . . . . .
O4 O -0.0212(4) 0.30566(16) 0.7708(3) 0.0421(9) Uani 1 1 d . . . . .
N1 N 0.4579(5) 0.1695(2) 0.6175(4) 0.0356(9) Uani 1 1 d . . . . .
N3 N -0.1193(4) 0.09066(19) 0.4877(4) 0.0317(9) Uani 1 1 d . . . . .
H3N H -0.111(5) 0.115(2) 0.404(5) 0.038 Uiso 1 1 d . U . . .
N4 N -0.2617(4) 0.05663(19) 0.4772(4) 0.0315(9) Uani 1 1 d . . . . .
N6 N -0.2495(5) 0.28500(19) 0.5017(4) 0.0314(9) Uani 1 1 d . . . . .
N5 N -0.2467(5) 0.24951(19) 0.6359(4) 0.0306(9) Uani 1 1 d . . . . .
H5N H -0.341(5) 0.219(2) 0.641(5) 0.037 Uiso 1 1 d . U . . .
N2 N -0.1239(4) 0.1683(2) 1.1962(4) 0.0364(9) Uani 1 1 d . . . . .
C1 C 0.4512(6) 0.1062(2) 0.6659(5) 0.0361(11) Uani 1 1 d . . . . .
H1 H 0.5486 0.0815 0.7022 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3083(5) 0.0756(2) 0.6650(5) 0.0334(11) Uani 1 1 d . . . . .
H2 H 0.3089 0.0312 0.7030 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1643(5) 0.1098(2) 0.6086(5) 0.0283(10) Uani 1 1 d . . . . .
C4 C 0.1710(5) 0.1752(2) 0.5593(5) 0.0336(11) Uani 1 1 d . . . . .
H4 H 0.0754 0.2009 0.5219 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3193(6) 0.2023(2) 0.5657(5) 0.0355(11) Uani 1 1 d . . . . .
H5 H 0.3222 0.2471 0.5309 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0120(6) 0.0757(2) 0.6092(5) 0.0321(11) Uani 1 1 d . . . . .
C7 C -0.3765(5) 0.0687(2) 0.3546(5) 0.0299(11) Uani 1 1 d . . . . .
H7 H -0.3615 0.1006 0.2816 0.036 Uiso 1 1 calc R U . . .
C8 C -0.5314(5) 0.0343(2) 0.3236(5) 0.0281(10) Uani 1 1 d . . . . .
C9 C -0.6595(5) 0.0530(2) 0.1958(5) 0.0290(10) Uani 1 1 d . . . . .
C10 C -0.8089(6) 0.0216(2) 0.1632(6) 0.0380(12) Uani 1 1 d . . . . .
H10 H -0.8965 0.0357 0.0775 0.046 Uiso 1 1 calc R U . . .
C11 C -0.8276(6) -0.0308(2) 0.2579(6) 0.0400(12) Uani 1 1 d . . . . .
H11 H -0.9281 -0.0533 0.2352 0.048 Uiso 1 1 calc R U . . .
C12 C -0.7025(6) -0.0504(2) 0.3841(6) 0.0382(12) Uani 1 1 d . . . . .
H12 H -0.7172 -0.0860 0.4487 0.046 Uiso 1 1 calc R U . . .
C13 C -0.5557(6) -0.0184(2) 0.4172(5) 0.0347(11) Uani 1 1 d . . . . .
H13 H -0.4699 -0.0323 0.5048 0.042 Uiso 1 1 calc R U . . .
C14 C -0.7580(5) 0.1458(2) 0.0254(5) 0.0333(11) Uani 1 1 d . . . . .
H14A H -0.8208 0.1589 0.0969 0.040 Uiso 1 1 calc R U . . .
H14B H -0.8308 0.1225 -0.0658 0.040 Uiso 1 1 calc R U . . .
C15 C -0.6869(6) 0.2059(2) -0.0266(5) 0.0347(11) Uani 1 1 d . . . . .
H15A H -0.6170 0.1928 -0.0914 0.042 Uiso 1 1 calc R U . . .
H15B H -0.7729 0.2358 -0.0890 0.042 Uiso 1 1 calc R U . . .
C16 C -0.5008(6) 0.2917(2) 0.0983(5) 0.0328(11) Uani 1 1 d . . . . .
C17 C -0.3858(5) 0.3115(2) 0.2368(5) 0.0290(10) Uani 1 1 d . . . . .
C18 C -0.2887(6) 0.3669(2) 0.2311(5) 0.0361(12) Uani 1 1 d . . . . .
H18 H -0.2101 0.3812 0.3238 0.043 Uiso 1 1 calc R U . . .
C19 C -0.3051(6) 0.4008(3) 0.0943(5) 0.0412(13) Uani 1 1 d . . . . .
H19 H -0.2399 0.4388 0.0928 0.049 Uiso 1 1 calc R U . . .
C20 C -0.4171(7) 0.3795(3) -0.0415(6) 0.0456(13) Uani 1 1 d . . . . .
H20 H -0.4264 0.4025 -0.1367 0.055 Uiso 1 1 calc R U . . .
C21 C -0.5155(6) 0.3255(2) -0.0411(5) 0.0389(12) Uani 1 1 d . . . . .
H21 H -0.5925 0.3115 -0.1352 0.047 Uiso 1 1 calc R U . . .
C22 C -0.3690(6) 0.2741(2) 0.3818(5) 0.0299(11) Uani 1 1 d . . . . .
H22 H -0.4474 0.2417 0.3862 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1276(5) 0.2648(2) 0.7670(5) 0.0297(10) Uani 1 1 d . . . . .
C24 C -0.1307(5) 0.2296(2) 0.9133(5) 0.0279(10) Uani 1 1 d . . . . .
C25 C -0.1838(5) 0.1641(2) 0.9164(5) 0.0323(11) Uani 1 1 d . . . . .
H25 H -0.2236 0.1392 0.8223 0.039 Uiso 1 1 calc R U . . .
C26 C -0.1774(5) 0.1359(2) 1.0595(5) 0.0357(11) Uani 1 1 d . . . . .
H26 H -0.2130 0.0911 1.0608 0.043 Uiso 1 1 calc R U . . .
C27 C -0.0734(6) 0.2625(2) 1.0536(5) 0.0336(11) Uani 1 1 d . . . . .
H27 H -0.0342 0.3070 1.0560 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0728(5) 0.2311(2) 1.1910(5) 0.0357(11) Uani 1 1 d . . . . .
H28 H -0.0344 0.2551 1.2864 0.043 Uiso 1 1 calc R U . . .
O31 O 0.0976(6) 0.3353(2) 0.5150(5) 0.0718(12) Uani 1 1 d D . . . .
H31 H 0.027(6) 0.333(4) 0.574(6) 0.086 Uiso 1 1 d D U . . .
C31 C 0.1646(9) 0.3974(3) 0.5530(9) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.0798 0.4314 0.5252 0.122 Uiso 1 1 calc R U . . .
H31B H 0.2428 0.4057 0.4954 0.122 Uiso 1 1 calc R U . . .
H31C H 0.2193 0.3993 0.6657 0.122 Uiso 1 1 calc R U . . .
O32 O 0.2433(6) 0.4974(3) 0.1729(7) 0.0918(16) Uani 1 1 d D . . . .
H32 H 0.178(7) 0.503(4) 0.233(7) 0.110 Uiso 1 1 d D U . . .
C32 C 0.2208(10) 0.4331(4) 0.1210(9) 0.093(3) Uani 1 1 d . . . . .
H32A H 0.3071 0.4205 0.0764 0.140 Uiso 1 1 calc R U . . .
H32B H 0.1165 0.4293 0.0406 0.140 Uiso 1 1 calc R U . . .
H32C H 0.2228 0.4034 0.2086 0.140 Uiso 1 1 calc R U . . .


_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
O1 C6 1.234(5) . ?
O2 C9 1.376(5) . ?
O2 C14 1.424(5) . ?
O3 C16 1.362(5) . ?
O3 C15 1.432(5) . ?
O4 C23 1.227(5) . ?
N1 C5 1.329(6) . ?
N1 C1 1.346(6) . ?
N3 C6 1.356(5) . ?
N3 N4 1.390(5) . ?
N3 H3N 0.91(5) . ?
N4 C7 1.269(5) . ?
N6 C22 1.272(5) . ?
N6 N5 1.389(5) . ?
N5 C23 1.351(5) . ?
N5 H5N 1.03(5) . ?
N2 C28 1.337(6) . ?
N2 C26 1.341(6) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 C6 1.489(6) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.462(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 C13 1.401(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.386(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.488(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.391(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.403(6) . ?
C17 C22 1.467(6) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.493(6) . ?
C24 C27 1.375(6) . ?
C24 C25 1.392(6) . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O31 C31 1.371(7) . ?
O31 H31 0.92(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O32 C32 1.361(8) . ?
O32 H32 0.89(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
C9 O2 C14 117.6(3) . . ?
C16 O3 C15 118.0(3) . . ?
C5 N1 C1 117.2(4) . . ?
C6 N3 N4 117.9(4) . . ?
C6 N3 H3N 122(3) . . ?
N4 N3 H3N 119(3) . . ?
C7 N4 N3 115.0(4) . . ?
C22 N6 N5 116.3(4) . . ?
C23 N5 N6 116.7(4) . . ?
C23 N5 H5N 121(2) . . ?
N6 N5 H5N 122(2) . . ?
C28 N2 C26 116.9(4) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 118.7(4) . . ?
C4 C3 C6 123.6(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 N3 123.8(4) . . ?
O1 C6 C3 120.4(4) . . ?
N3 C6 C3 115.7(4) . . ?
N4 C7 C8 121.3(4) . . ?
N4 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C13 C8 C7 122.2(4) . . ?
O2 C9 C8 115.8(4) . . ?
O2 C9 C10 122.8(4) . . ?
C8 C9 C10 121.4(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O2 C14 C15 107.2(4) . . ?
O2 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O2 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
O3 C15 C14 106.1(3) . . ?
O3 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O3 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O3 C16 C21 124.4(4) . . ?
O3 C16 C17 115.1(4) . . ?
C21 C16 C17 120.6(4) . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C22 119.9(4) . . ?
C18 C17 C22 122.0(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N6 C22 C17 120.2(4) . . ?
N6 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
O4 C23 N5 123.5(4) . . ?
O4 C23 C24 119.9(4) . . ?
N5 C23 C24 116.6(4) . . ?
C27 C24 C25 117.8(4) . . ?
C27 C24 C23 118.6(4) . . ?
C25 C24 C23 123.6(4) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N2 C26 C25 123.7(5) . . ?
N2 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C24 C27 C28 120.0(4) . . ?
C24 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N2 C28 C27 123.0(4) . . ?
N2 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C31 O31 H31 102(4) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O32 H32 106(5) . . ?
O32 C32 H32A 109.5 . . ?
O32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O32 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1541663'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        252 Ang3  
RESPONSE: The void is likely occupied by solvent.
However no solvent molecule could be suitably modeled.
;

_audit_creation_date             2011-03-16T09:42:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H40 Hg4 I8 N16 O4'
_chemical_formula_sum            'C48 H40 Hg4 I8 N16 O4'
_chemical_formula_weight         2722.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.151(10)
_cell_length_b                   11.85(2)
_cell_length_c                   15.410(18)
_cell_angle_alpha                81.36(14)
_cell_angle_beta                 89.39(9)
_cell_angle_gamma                87.30(13)
_cell_volume                     1831(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.8
_cell_measurement_theta_max      16.7
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.78
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_absorpt_correction_T_min  0.2716
_exptl_absorpt_correction_T_max  0.3464

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'CAD4 Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_orient_matrix_type       
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_ub_11      -0.068166
_diffrn_orient_matrix_ub_12      -0.057881
_diffrn_orient_matrix_ub_13      0.017031
_diffrn_orient_matrix_ub_21      -0.06939
_diffrn_orient_matrix_ub_22      0.063297
_diffrn_orient_matrix_ub_23      -0.001953
_diffrn_orient_matrix_ub_31      -0.015584
_diffrn_orient_matrix_ub_32      -0.003566
_diffrn_orient_matrix_ub_33      -0.063593
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled ω scans'
_diffrn_standards_number         1
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 1 5

_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.1355
_diffrn_reflns_number            7856
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             7856
_reflns_number_gt                3846
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7856
_refine_ls_number_parameters     361
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2710
_refine_ls_wR_factor_gt          0.2366
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.126
_refine_diff_density_rms         0.423

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Hg1 Hg 0.71760(9) 0.80731(9) 0.01818(7) 0.0539(3) Uani 1 1 d U . .
Hg2 Hg 1.18467(9) 0.04751(10) -0.61623(7) 0.0582(3) Uani 1 1 d U . .
I1 I 0.79041(16) 0.95642(18) 0.11842(13) 0.0638(6) Uani 1 1 d U . .
I2 I 0.54728(18) 0.65828(19) -0.01017(15) 0.0722(6) Uani 1 1 d U . .
I3 I 1.29249(18) -0.15793(19) -0.56045(15) 0.0699(6) Uani 1 1 d U . .
I4 I 0.98113(19) 0.1669(2) -0.69325(16) 0.0888(8) Uani 1 1 d U . .
O1 O 0.8463(16) 1.3457(17) -0.2516(12) 0.061(5) Uani 1 1 d U . .
O2 O 1.3477(15) 0.3337(16) -0.2392(11) 0.056(5) Uani 1 1 d U . .
N1 N 0.715(2) 0.957(2) -0.1183(16) 0.067(4) Uani 1 1 d U . .
N2 N 0.6288(18) 1.849(2) -0.3211(13) 0.050(5) Uani 1 1 d U . .
N3 N 0.6301(18) 1.3780(19) -0.2271(14) 0.054(5) Uani 1 1 d U . .
H3 H 0.557 1.3474 -0.2107 0.064 Uiso 1 1 calc R . .
N4 N 0.6370(19) 1.4964(19) -0.2503(14) 0.054(5) Uani 1 1 d U . .
N5 N 1.200(2) 0.141(2) -0.4859(17) 0.070(6) Uani 1 1 d U . .
N6 N 0.9236(17) 0.7252(19) -0.0272(13) 0.051(5) Uani 1 1 d U . .
N7 N 1.1327(17) 0.3796(18) -0.2403(13) 0.048(5) Uani 1 1 d U . .
H7 H 1.0556 0.3717 -0.2605 0.058 Uiso 1 1 calc R . .
N8 N 1.1463(15) 0.4490(18) -0.1803(12) 0.044(5) Uani 1 1 d U . .
C1 C 0.828(2) 1.001(2) -0.1440(17) 0.056(5) Uani 1 1 d U . .
H1 H 0.9054 0.9558 -0.1355 0.068 Uiso 1 1 calc R . .
C2 C 0.833(2) 1.116(2) -0.1847(14) 0.045(4) Uani 1 1 d U . .
H2 H 0.9128 1.1437 -0.2059 0.054 Uiso 1 1 calc R . .
C3 C 0.726(2) 1.186(2) -0.1933(15) 0.045(4) Uani 1 1 d U . .
C4 C 0.603(2) 1.138(2) -0.1671(17) 0.052(5) Uani 1 1 d U . .
H4 H 0.5252 1.1821 -0.1741 0.062 Uiso 1 1 calc R . .
C5 C 0.602(2) 1.024(2) -0.1314(18) 0.054(5) Uani 1 1 d U . .
H5 H 0.5213 0.9926 -0.1156 0.065 Uiso 1 1 calc R . .
C6 C 0.742(2) 1.314(2) -0.2314(15) 0.049(5) Uani 1 1 d U . .
C7 C 0.532(2) 1.552(3) -0.242(2) 0.065(7) Uani 1 1 d U . .
H7A H 0.4583 1.5147 -0.2187 0.078 Uiso 1 1 calc R . .
C8 C 0.523(2) 1.671(3) -0.2691(19) 0.058(6) Uani 1 1 d U . .
C9 C 0.398(3) 1.736(3) -0.268(2) 0.074(8) Uani 1 1 d U . .
H9 H 0.3187 1.7001 -0.2573 0.089 Uiso 1 1 calc R . .
C10 C 0.401(2) 1.852(3) -0.284(2) 0.072(8) Uani 1 1 d U . .
H10 H 0.3264 1.8961 -0.273 0.086 Uiso 1 1 calc R . .
C11 C 0.512(2) 1.905(3) -0.316(2) 0.073(7) Uani 1 1 d U . .
H11 H 0.5053 1.9833 -0.3361 0.088 Uiso 1 1 calc R . .
C12 C 0.629(2) 1.741(2) -0.3011(16) 0.052(5) Uani 1 1 d U . .
H12 H 0.7089 1.7016 -0.3084 0.063 Uiso 1 1 calc R . .
C13 C 1.315(3) 0.157(4) -0.451(2) 0.096(14) Uani 1 1 d U . .
H13 H 1.3906 0.1314 -0.478 0.115 Uiso 1 1 calc R . .
C14 C 1.329(2) 0.208(3) -0.3785(16) 0.060(8) Uani 1 1 d U . .
H14 H 1.4121 0.2109 -0.3548 0.072 Uiso 1 1 calc R . .
C15 C 1.220(2) 0.257(2) -0.3392(15) 0.042(5) Uani 1 1 d U . .
C16 C 1.096(2) 0.238(3) -0.3757(18) 0.061(8) Uani 1 1 d U . .
H16 H 1.0183 0.2651 -0.3522 0.074 Uiso 1 1 calc R . .
C17 C 1.094(2) 0.179(3) -0.4471(18) 0.064(8) Uani 1 1 d U . .
H17 H 1.0118 0.1657 -0.4689 0.077 Uiso 1 1 calc R . .
C18 C 1.238(2) 0.322(2) -0.2697(15) 0.043(5) Uani 1 1 d U . .
C19 C 1.041(2) 0.501(2) -0.1601(16) 0.047(6) Uani 1 1 d U . .
H19 H 0.9606 0.4815 -0.181 0.057 Uiso 1 1 calc R . .
C20 C 1.043(2) 0.594(2) -0.1025(17) 0.051(6) Uani 1 1 d U . .
C21 C 1.162(2) 0.614(2) -0.064(2) 0.061(7) Uani 1 1 d U . .
H21 H 1.2386 0.5698 -0.0702 0.073 Uiso 1 1 calc R . .
C22 C 1.159(3) 0.700(3) -0.016(2) 0.087(12) Uani 1 1 d U . .
H22 H 1.2363 0.7221 0.0074 0.105 Uiso 1 1 calc R . .
C23 C 1.039(2) 0.7568(19) -0.0009(19) 0.052(6) Uani 1 1 d U . .
H23 H 1.0402 0.8197 0.0287 0.062 Uiso 1 1 calc R . .
C24 C 0.928(2) 0.640(2) -0.0821(15) 0.048(6) Uani 1 1 d U . .
H24 H 0.8505 0.6165 -0.1039 0.058 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N6 2.406(19) . ?
Hg1 N1 2.54(3) . ?
Hg1 I2 2.614(4) . ?
Hg1 I1 2.650(5) . ?
Hg2 N2 2.42(2) 2_774 ?
Hg2 N5 2.45(2) . ?
Hg2 I4 2.637(5) . ?
Hg2 I3 2.647(6) . ?
O1 C6 1.16(3) . ?
O2 C18 1.24(3) . ?
N1 C1 1.31(3) . ?
N1 C5 1.37(3) . ?
N2 C12 1.28(3) . ?
N2 C11 1.34(3) . ?
N2 Hg2 2.42(2) 2_774 ?
N3 C6 1.34(3) . ?
N3 N4 1.40(3) . ?
N4 C7 1.24(3) . ?
N5 C17 1.32(3) . ?
N5 C13 1.32(3) . ?
N6 C23 1.34(3) . ?
N6 C24 1.41(3) . ?
N7 N8 1.34(2) . ?
N7 C18 1.35(3) . ?
N8 C19 1.27(3) . ?
C1 C2 1.42(4) . ?
C2 C3 1.33(3) . ?
C3 C4 1.42(3) . ?
C3 C6 1.56(4) . ?
C4 C5 1.37(4) . ?
C7 C8 1.41(4) . ?
C8 C12 1.42(3) . ?
C8 C9 1.46(3) . ?
C9 C10 1.36(4) . ?
C10 C11 1.36(4) . ?
C13 C14 1.36(3) . ?
C14 C15 1.39(3) . ?
C15 C16 1.42(3) . ?
C15 C18 1.42(3) . ?
C16 C17 1.39(3) . ?
C19 C20 1.51(3) . ?
C20 C24 1.32(3) . ?
C20 C21 1.40(3) . ?
C21 C22 1.35(4) . ?
C22 C23 1.39(3) . ?

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
N6 Hg1 N1 90.5(8) . . ?
N6 Hg1 I2 103.2(5) . . ?
N1 Hg1 I2 105.9(5) . . ?
N6 Hg1 I1 103.6(4) . . ?
N1 Hg1 I1 92.1(6) . . ?
I2 Hg1 I1 147.40(9) . . ?
N2 Hg2 N5 89.3(8) 2_774 . ?
N2 Hg2 I4 103.2(5) 2_774 . ?
N5 Hg2 I4 99.2(6) . . ?
N2 Hg2 I3 102.4(5) 2_774 . ?
N5 Hg2 I3 102.0(7) . . ?
I4 Hg2 I3 146.70(11) . . ?
C1 N1 C5 119(3) . . ?
C1 N1 Hg1 117.3(19) . . ?
C5 N1 Hg1 115.5(19) . . ?
C12 N2 C11 116(2) . . ?
C12 N2 Hg2 124.3(15) . 2_774 ?
C11 N2 Hg2 119(2) . 2_774 ?
C6 N3 N4 117.2(19) . . ?
C7 N4 N3 115(2) . . ?
C17 N5 C13 117(2) . . ?
C17 N5 Hg2 121.7(16) . . ?
C13 N5 Hg2 121.4(17) . . ?
C23 N6 C24 116.5(19) . . ?
C23 N6 Hg1 121.9(15) . . ?
C24 N6 Hg1 121.6(13) . . ?
N8 N7 C18 121.3(18) . . ?
C19 N8 N7 115.1(18) . . ?
N1 C1 C2 121(2) . . ?
C3 C2 C1 122(2) . . ?
C2 C3 C4 117(3) . . ?
C2 C3 C6 118(2) . . ?
C4 C3 C6 125(2) . . ?
C5 C4 C3 120(2) . . ?
N1 C5 C4 122(2) . . ?
O1 C6 N3 128(3) . . ?
O1 C6 C3 120(2) . . ?
N3 C6 C3 112.3(19) . . ?
N4 C7 C8 121(2) . . ?
C7 C8 C12 126(2) . . ?
C7 C8 C9 121(2) . . ?
C12 C8 C9 113(3) . . ?
C10 C9 C8 117(3) . . ?
C9 C10 C11 121(3) . . ?
N2 C11 C10 123(3) . . ?
N2 C12 C8 129(2) . . ?
N5 C13 C14 124(2) . . ?
C13 C14 C15 121(2) . . ?
C14 C15 C16 114(2) . . ?
C14 C15 C18 120(2) . . ?
C16 C15 C18 125(2) . . ?
C17 C16 C15 119(2) . . ?
N5 C17 C16 124(2) . . ?
O2 C18 N7 118(2) . . ?
O2 C18 C15 122(2) . . ?
N7 C18 C15 119.0(19) . . ?
N8 C19 C20 121(2) . . ?
C24 C20 C21 123(2) . . ?
C24 C20 C19 117(2) . . ?
C21 C20 C19 119(2) . . ?
C22 C21 C20 116(2) . . ?
C21 C22 C23 120(2) . . ?
N6 C23 C22 123(2) . . ?
C20 C24 N6 120(2) . . ?

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
N6 Hg1 N1 C1 -40(2) . . . . ?
I2 Hg1 N1 C1 -143.6(18) . . . . ?
I1 Hg1 N1 C1 63.9(19) . . . . ?
N6 Hg1 N1 C5 172.7(18) . . . . ?
I2 Hg1 N1 C5 68.8(18) . . . . ?
I1 Hg1 N1 C5 -83.7(17) . . . . ?
C6 N3 N4 C7 -178(2) . . . . ?
N2 Hg2 N5 C17 139(3) 2_774 . . . ?
I4 Hg2 N5 C17 36(3) . . . . ?
I3 Hg2 N5 C17 -119(2) . . . . ?
N2 Hg2 N5 C13 -41(3) 2_774 . . . ?
I4 Hg2 N5 C13 -144(3) . . . . ?
I3 Hg2 N5 C13 62(3) . . . . ?
N1 Hg1 N6 C23 93(2) . . . . ?
I2 Hg1 N6 C23 -161(2) . . . . ?
I1 Hg1 N6 C23 1(2) . . . . ?
N1 Hg1 N6 C24 -88(2) . . . . ?
I2 Hg1 N6 C24 19(2) . . . . ?
I1 Hg1 N6 C24 179.7(18) . . . . ?
C18 N7 N8 C19 178(2) . . . . ?
C5 N1 C1 C2 0(4) . . . . ?
Hg1 N1 C1 C2 -146.6(19) . . . . ?
N1 C1 C2 C3 4(4) . . . . ?
C1 C2 C3 C4 -6(3) . . . . ?
C1 C2 C3 C6 175(2) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C6 C3 C4 C5 -178(2) . . . . ?
C1 N1 C5 C4 -3(4) . . . . ?
Hg1 N1 C5 C4 144(2) . . . . ?
C3 C4 C5 N1 1(4) . . . . ?
N4 N3 C6 O1 1(4) . . . . ?
N4 N3 C6 C3 173.0(19) . . . . ?
C2 C3 C6 O1 0(3) . . . . ?
C4 C3 C6 O1 -179(2) . . . . ?
C2 C3 C6 N3 -173(2) . . . . ?
C4 C3 C6 N3 8(3) . . . . ?
N3 N4 C7 C8 -176(2) . . . . ?
N4 C7 C8 C12 -4(5) . . . . ?
N4 C7 C8 C9 174(3) . . . . ?
C7 C8 C9 C10 172(3) . . . . ?
C12 C8 C9 C10 -10(4) . . . . ?
C8 C9 C10 C11 13(5) . . . . ?
C12 N2 C11 C10 6(4) . . . . ?
Hg2 N2 C11 C10 178(2) 2_774 . . . ?
C9 C10 C11 N2 -11(5) . . . . ?
C11 N2 C12 C8 -4(4) . . . . ?
Hg2 N2 C12 C8 -176(2) 2_774 . . . ?
C7 C8 C12 N2 -175(3) . . . . ?
C9 C8 C12 N2 6(4) . . . . ?
C17 N5 C13 C14 1(6) . . . . ?
Hg2 N5 C13 C14 -180(3) . . . . ?
N5 C13 C14 C15 -5(6) . . . . ?
C13 C14 C15 C16 6(5) . . . . ?
C13 C14 C15 C18 -173(3) . . . . ?
C14 C15 C16 C17 -3(4) . . . . ?
C18 C15 C16 C17 176(3) . . . . ?
C13 N5 C17 C16 3(5) . . . . ?
Hg2 N5 C17 C16 -177(3) . . . . ?
C15 C16 C17 N5 -2(5) . . . . ?
N8 N7 C18 O2 1(4) . . . . ?
N8 N7 C18 C15 -174(2) . . . . ?
C14 C15 C18 O2 -3(4) . . . . ?
C16 C15 C18 O2 179(3) . . . . ?
C14 C15 C18 N7 172(3) . . . . ?
C16 C15 C18 N7 -7(4) . . . . ?
N7 N8 C19 C20 -172(2) . . . . ?
N8 C19 C20 C24 -178(3) . . . . ?
N8 C19 C20 C21 -7(4) . . . . ?
C24 C20 C21 C22 -12(5) . . . . ?
C19 C20 C21 C22 178(3) . . . . ?
C20 C21 C22 C23 6(5) . . . . ?
C24 N6 C23 C22 -9(4) . . . . ?
Hg1 N6 C23 C22 171(3) . . . . ?
C21 C22 C23 N6 4(5) . . . . ?
C21 C20 C24 N6 8(4) . . . . ?
C19 C20 C24 N6 179(2) . . . . ?
C23 N6 C24 C20 2(4) . . . . ?
Hg1 N6 C24 C20 -177(2) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1541664'
_audit_update_record             
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 Hg2 I4 N12 O8, 4(C H4 O)'
_chemical_formula_sum            'C60 H64 Hg2 I4 N12 O12'
_chemical_formula_weight         2054.01

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.0638(18)
_cell_length_b                   12.0651(18)
_cell_length_c                   14.522(2)
_cell_angle_alpha                72.328(3)
_cell_angle_beta                 69.217(3)
_cell_angle_gamma                84.581(3)
_cell_volume                     1726.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1701
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      21.02

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    6.294
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS, Bruker (1998)'

_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9248
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6019
_reflns_number_gt                3916
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'

_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)+(0.1342P)²] 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         6019
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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
Hg Hg 0.71006(6) 0.87027(6) 0.03616(5) 0.0312(2) Uani 1 1 d . . . . .
I1 I 0.71337(11) 0.70150(11) -0.04683(9) 0.0410(3) Uani 1 1 d . . . . .
I2 I 0.80202(12) 1.07676(11) 0.00575(10) 0.0444(4) Uani 1 1 d . . . . .
N1 N 0.7246(14) 0.7626(11) 0.2070(10) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.8289(13) 0.6081(12) 0.5349(10) 0.034(3) Uani 1 1 d . . . . .
H3n H 0.8960 0.6494 0.4872 0.041 Uiso 1 1 calc R U . . .
N4 N 0.8303(12) 0.5564(12) 0.6354(10) 0.029(3) Uani 1 1 d . . . . .
N6 N -0.0840(11) 0.8913(11) 0.4595(9) 0.023(3) Uani 1 1 d . . . . .
N5 N 0.0371(11) 0.9130(12) 0.3852(9) 0.028(3) Uani 1 1 d . . . . .
H5n H 0.0651 0.9850 0.3517 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4785(12) 0.8765(12) 0.1237(11) 0.036(3) Uani 1 1 d . . . . .
O1 O 0.6304(12) 0.5334(12) 0.5729(9) 0.050(4) Uani 1 1 d . . . . .
O2 O 1.1654(11) 0.6080(10) 0.6621(9) 0.039(3) Uani 1 1 d . . . . .
O3 O -0.2932(10) 1.1736(11) 0.4506(10) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.0757(11) 0.7200(10) 0.4125(8) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.6430(16) 0.6803(14) 0.2715(14) 0.036(4) Uani 1 1 d . . . . .
H1 H 0.5819 0.6552 0.2494 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6409(15) 0.6273(15) 0.3709(13) 0.033(4) Uani 1 1 d . . . . .
H2 H 0.5745 0.5724 0.4173 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7336(16) 0.6538(14) 0.4020(12) 0.028(4) Uani 1 1 d . . . . .
C4 C 0.8194(19) 0.7424(16) 0.3316(13) 0.048(5) Uani 1 1 d . . . . .
H4 H 0.8815 0.7698 0.3513 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8160(19) 0.7898(19) 0.2362(17) 0.054(6) Uani 1 1 d . . . . .
H5 H 0.8813 0.8448 0.1879 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7241(17) 0.5941(15) 0.5115(12) 0.034(4) Uani 1 1 d . . . . .
C7 C 0.9379(15) 0.5686(13) 0.6456(12) 0.026(3) Uani 1 1 d . . . . .
H7 H 1.0054 0.6122 0.5877 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9612(16) 0.5180(14) 0.7429(11) 0.031(4) Uani 1 1 d . . . . .
C9 C 0.866(2) 0.4488(17) 0.8290(14) 0.046(5) Uani 1 1 d . . . . .
H9 H 0.7844 0.4361 0.8254 0.055 Uiso 1 1 calc R U . . .
C10 C 0.891(2) 0.4009(18) 0.9162(14) 0.051(5) Uani 1 1 d . . . . .
H10 H 0.8274 0.3515 0.9733 0.061 Uiso 1 1 calc R U . . .
C11 C 1.0122(19) 0.4218(14) 0.9270(14) 0.048(5) Uani 1 1 d . . . . .
H11 H 1.0278 0.3921 0.9902 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1041(19) 0.4890(16) 0.8370(15) 0.045(5) Uani 1 1 d . . . . .
H12 H 1.1883 0.4984 0.8372 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0772(17) 0.5404(13) 0.7506(13) 0.032(4) Uani 1 1 d . . . . .
C14 C 1.2798(16) 0.6429(16) 0.6681(14) 0.038(4) Uani 1 1 d . . . . .
H14A H 1.3290 0.5733 0.6904 0.046 Uiso 1 1 calc R U . . .
H14B H 1.2576 0.6861 0.7198 0.046 Uiso 1 1 calc R U . . .
C15 C -0.3621(16) 1.2808(16) 0.4351(16) 0.044(5) Uani 1 1 d . . . . .
H15A H -0.3726 1.3170 0.4901 0.053 Uiso 1 1 calc R U . . .
H15B H -0.4487 1.2674 0.4345 0.053 Uiso 1 1 calc R U . . .
C16 C -0.3579(14) 1.0759(18) 0.5308(14) 0.041(5) Uani 1 1 d . . . . .
C17 C -0.2832(14) 0.9749(16) 0.5389(12) 0.031(4) Uani 1 1 d . . . . .
C18 C -0.3407(17) 0.8727(13) 0.6139(12) 0.034(4) Uani 1 1 d . . . . .
H18 H -0.2933 0.8027 0.6226 0.040 Uiso 1 1 calc R U . . .
C19 C -0.4680(17) 0.8763(14) 0.6749(13) 0.037(4) Uani 1 1 d . . . . .
H19 H -0.5093 0.8063 0.7236 0.044 Uiso 1 1 calc R U . . .
C20 C -0.5350(18) 0.9735(18) 0.6683(13) 0.044(5) Uani 1 1 d . . . . .
H20 H -0.6208 0.9722 0.7153 0.053 Uiso 1 1 calc R U . . .
C21 C -0.4829(15) 1.0784(15) 0.5939(13) 0.035(4) Uani 1 1 d . . . . .
H21 H -0.5320 1.1476 0.5878 0.042 Uiso 1 1 calc R U . . .
C22 C -0.1476(14) 0.9829(18) 0.4664(13) 0.037(4) Uani 1 1 d . . . . .
H22 H -0.1089 1.0569 0.4253 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1109(14) 0.8241(14) 0.3647(11) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.2394(13) 0.8475(15) 0.2808(12) 0.029(4) Uani 1 1 d . . . . .
C25 C 0.3016(16) 0.9543(14) 0.2372(12) 0.029(4) Uani 1 1 d . . . . .
H25 H 0.2614 1.0198 0.2585 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4247(15) 0.9658(16) 0.1612(12) 0.034(4) Uani 1 1 d . . . . .
H26 H 0.4709 1.0376 0.1359 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4150(15) 0.7739(15) 0.1627(14) 0.036(4) Uani 1 1 d . . . . .
H27 H 0.4520 0.7119 0.1347 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2979(15) 0.7558(15) 0.2422(13) 0.032(4) Uani 1 1 d . . . . .
H28 H 0.2572 0.6811 0.2705 0.039 Uiso 1 1 calc R U . . .
O31 O 0.0333(14) 0.1429(14) 0.2561(11) 0.065(4) Uani 1 1 d . . . . .
H31 H 0.1038 0.1758 0.2149 0.098 Uiso 1 1 calc R U . . .
C31 C -0.048(2) 0.132(2) 0.1981(16) 0.066(7) Uani 1 1 d . . . . .
H31A H -0.1143 0.0717 0.2413 0.099 Uiso 1 1 calc R U . . .
H31B H 0.0060 0.1107 0.1362 0.099 Uiso 1 1 calc R U . . .
H31C H -0.0894 0.2065 0.1782 0.099 Uiso 1 1 calc R U . . .
O41 O 0.4937(14) 0.4930(17) 0.2194(11) 0.070(5) Uani 1 1 d . . . . .
H41 H 0.4273 0.5274 0.2468 0.105 Uiso 1 1 calc R U . . .
C41 C 0.469(2) 0.440(2) 0.1612(19) 0.074(7) Uani 1 1 d . . . . .
H41A H 0.3972 0.3846 0.2032 0.111 Uiso 1 1 calc R U . . .
H41B H 0.5459 0.3989 0.1303 0.111 Uiso 1 1 calc R U . . .
H41C H 0.4451 0.4980 0.1066 0.111 Uiso 1 1 calc R U . . .


_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
Hg N2 2.428(12) . ?
Hg N1 2.480(13) . ?
Hg I2 2.6323(14) . ?
Hg I1 2.6541(14) . ?
N1 C1 1.30(2) . ?
N1 C5 1.33(2) . ?
N3 C6 1.36(2) . ?
N3 N4 1.408(17) . ?
N3 H3n 0.8800 . ?
N4 C7 1.277(19) . ?
N6 C22 1.26(2) . ?
N6 N5 1.376(16) . ?
N5 C23 1.33(2) . ?
N5 H5n 0.8800 . ?
N2 C27 1.34(2) . ?
N2 C26 1.35(2) . ?
O1 C6 1.22(2) . ?
O2 C13 1.37(2) . ?
O2 C14 1.409(19) . ?
O3 C16 1.41(2) . ?
O3 C15 1.44(2) . ?
O4 C23 1.258(18) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(2) . ?
C3 C6 1.50(2) . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.46(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.39(2) . ?
C8 C9 1.40(2) . ?
C9 C10 1.34(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.46(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.51(3) 2_676 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C14 1.51(3) 2_676 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.36(2) . ?
C16 C17 1.41(2) . ?
C17 C18 1.40(2) . ?
C17 C22 1.49(2) . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.32(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.40(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.49(2) . ?
C24 C25 1.38(2) . ?
C24 C28 1.39(2) . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O31 C31 1.47(2) . ?
O31 H31 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O41 C41 1.31(3) . ?
O41 H41 0.8400 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
N2 Hg N1 86.8(5) . . ?
N2 Hg I2 106.0(3) . . ?
N1 Hg I2 101.8(3) . . ?
N2 Hg I1 98.8(3) . . ?
N1 Hg I1 102.9(3) . . ?
I2 Hg I1 145.67(5) . . ?
C1 N1 C5 117.6(16) . . ?
C1 N1 Hg 122.0(11) . . ?
C5 N1 Hg 120.4(12) . . ?
C6 N3 N4 120.0(13) . . ?
C6 N3 H3n 120.0 . . ?
N4 N3 H3n 120.0 . . ?
C7 N4 N3 113.9(13) . . ?
C22 N6 N5 112.8(13) . . ?
C23 N5 N6 119.2(13) . . ?
C23 N5 H5n 120.4 . . ?
N6 N5 H5n 120.4 . . ?
C27 N2 C26 119.2(14) . . ?
C27 N2 Hg 115.9(11) . . ?
C26 N2 Hg 121.3(10) . . ?
C13 O2 C14 118.2(13) . . ?
C16 O3 C15 118.4(13) . . ?
N1 C1 C2 123.1(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.9(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 115.6(15) . . ?
C2 C3 C6 117.0(15) . . ?
C4 C3 C6 127.0(15) . . ?
C5 C4 C3 121.0(17) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 122.3(19) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 N3 123.1(15) . . ?
O1 C6 C3 121.7(15) . . ?
N3 C6 C3 115.1(15) . . ?
N4 C7 C8 122.6(15) . . ?
N4 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C13 C8 C9 119.8(16) . . ?
C13 C8 C7 119.7(14) . . ?
C9 C8 C7 120.4(16) . . ?
C10 C9 C8 119.2(19) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.5(19) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 115.0(18) . . ?
C12 C11 H11 122.5 . . ?
C10 C11 H11 122.5 . . ?
C13 C12 C11 122.3(19) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 O2 123.1(16) . . ?
C12 C13 C8 120.8(17) . . ?
O2 C13 C8 115.8(14) . . ?
O2 C14 C15 110.6(14) . 2_676 ?
O2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 2_676 . ?
O2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 2_676 . ?
H14A C14 H14B 108.1 . . ?
O3 C15 C14 105.0(14) . 2_676 ?
O3 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 2_676 . ?
O3 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 2_676 . ?
H15A C15 H15B 108.8 . . ?
C21 C16 C17 122.7(18) . . ?
C21 C16 O3 123.1(17) . . ?
C17 C16 O3 114.1(14) . . ?
C18 C17 C16 118.2(15) . . ?
C18 C17 C22 123.9(16) . . ?
C16 C17 C22 117.9(16) . . ?
C19 C18 C17 118.2(14) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 122.5(16) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 121.8(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.5(17) . . ?
C16 C21 H21 121.8 . . ?
C20 C21 H21 121.8 . . ?
N6 C22 C17 119.9(17) . . ?
N6 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O4 C23 N5 122.4(14) . . ?
O4 C23 C24 118.3(14) . . ?
N5 C23 C24 119.3(14) . . ?
C25 C24 C28 118.2(15) . . ?
C25 C24 C23 124.3(15) . . ?
C28 C24 C23 117.5(15) . . ?
C24 C25 C26 119.6(16) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 121.0(15) . . ?
N2 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N2 C27 C28 122.0(16) . . ?
N2 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C24 119.6(16) . . ?
C27 C28 H28 120.2 . . ?
C24 C28 H28 120.2 . . ?
C31 O31 H31 109.5 . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 O41 H41 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
C6 N3 N4 C7 175.0(15) . . . . ?
C22 N6 N5 C23 -175.3(14) . . . . ?
C5 N1 C1 C2 5(3) . . . . ?
Hg N1 C1 C2 -173.1(13) . . . . ?
N1 C1 C2 C3 -6(3) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C1 C2 C3 C6 179.2(16) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C6 C3 C4 C5 -178.8(18) . . . . ?
C1 N1 C5 C4 -6(3) . . . . ?
Hg N1 C5 C4 172.9(16) . . . . ?
C3 C4 C5 N1 6(3) . . . . ?
N4 N3 C6 O1 -3(3) . . . . ?
N4 N3 C6 C3 179.7(14) . . . . ?
C2 C3 C6 O1 -7(3) . . . . ?
C4 C3 C6 O1 166(2) . . . . ?
C2 C3 C6 N3 169.8(15) . . . . ?
C4 C3 C6 N3 -17(3) . . . . ?
N3 N4 C7 C8 -177.8(14) . . . . ?
N4 C7 C8 C13 -176.0(15) . . . . ?
N4 C7 C8 C9 3(3) . . . . ?
C13 C8 C9 C10 -3(3) . . . . ?
C7 C8 C9 C10 178.2(16) . . . . ?
C8 C9 C10 C11 3(3) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C10 C11 C12 C13 7(3) . . . . ?
C11 C12 C13 O2 179.0(16) . . . . ?
C11 C12 C13 C8 -8(3) . . . . ?
C14 O2 C13 C12 -12(2) . . . . ?
C14 O2 C13 C8 174.0(14) . . . . ?
C9 C8 C13 C12 6(3) . . . . ?
C7 C8 C13 C12 -175.7(16) . . . . ?
C9 C8 C13 O2 179.4(15) . . . . ?
C7 C8 C13 O2 -2(2) . . . . ?
C13 O2 C14 C15 -178.1(14) . . . 2_676 ?
C16 O3 C15 C14 -167.4(14) . . . 2_676 ?
C15 O3 C16 C21 0(2) . . . . ?
C15 O3 C16 C17 179.2(14) . . . . ?
C21 C16 C17 C18 1(2) . . . . ?
O3 C16 C17 C18 -177.8(14) . . . . ?
C21 C16 C17 C22 -179.4(16) . . . . ?
O3 C16 C17 C22 2(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C22 C17 C18 C19 -178.7(16) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C19 C20 C21 4(3) . . . . ?
C17 C16 C21 C20 0(3) . . . . ?
O3 C16 C21 C20 178.3(15) . . . . ?
C19 C20 C21 C16 -2(3) . . . . ?
N5 N6 C22 C17 176.7(13) . . . . ?
C18 C17 C22 N6 11(3) . . . . ?
C16 C17 C22 N6 -168.5(15) . . . . ?
N6 N5 C23 O4 -2(2) . . . . ?
N6 N5 C23 C24 177.0(12) . . . . ?
O4 C23 C24 C25 -165.8(14) . . . . ?
N5 C23 C24 C25 15(2) . . . . ?
O4 C23 C24 C28 16(2) . . . . ?
N5 C23 C24 C28 -162.6(14) . . . . ?
C28 C24 C25 C26 -4(2) . . . . ?
C23 C24 C25 C26 177.5(14) . . . . ?
C27 N2 C26 C25 -3(2) . . . . ?
Hg N2 C26 C25 -160.3(11) . . . . ?
C24 C25 C26 N2 6(2) . . . . ?
C26 N2 C27 C28 -2(2) . . . . ?
Hg N2 C27 C28 157.0(13) . . . . ?
N2 C27 C28 C24 3(3) . . . . ?
C25 C24 C28 C27 0(2) . . . . ?
C23 C24 C28 C27 178.3(14) . . . . ?

_refine_diff_density_max         1.936
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.390

