#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100734
loop_
_publ_author_name
'Tara J. Burchell'
'Richard J. Puddephatt'
_publ_section_title
;

Self-Assembly of Chiral Coordination Polymers and Macrocycles: A Metal

Template Effect on the Polymer-Macrocycle Equilibrium

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3718
_journal_page_last               3730
_journal_paper_doi               10.1021/ic050097w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C65 H46.33 Cl2 Hg2.17 I4.33 N8 O4.17'
_chemical_formula_weight         2061.51
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.836(4)
_cell_length_b                   26.836(4)
_cell_length_c                   53.305(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.70
_cell_volume                     33246(10)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            13042
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    6.426
_exptl_absorpt_correction_T_max  0.6274
_exptl_absorpt_correction_T_min  0.5127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             17328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.612
_refine_diff_density_min         -3.180
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         13025
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1333P)²+1880.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                8097
_reflns_number_total             13025
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050097wsi20050217_082525_11.cif
_cod_data_source_block           7c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        33245(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1100734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 -0.94460(5) -0.14236(5) -0.37590(3) 0.0868(4) Uani 1 1 d . . .
I1 I -0.94789(8) -0.04875(8) -0.36525(3) 0.0729(5) Uani 1 1 d . A .
I2 I -0.98753(15) -0.25254(12) -0.36602(7) 0.0867(9) Uani 0.70 1 d P A 1
I2A I -0.9888(4) -0.2538(4) -0.3822(2) 0.107(3) Uiso 0.30 1 d P A 2
Hg2 Hg -0.62317(5) -0.13545(5) -0.21885(3) 0.0805(4) Uani 1 1 d . . .
I3 I -0.62342(7) -0.22797(7) -0.20126(3) 0.0715(5) Uani 1 1 d . . .
I4 I -0.66692(11) -0.06655(10) -0.21814(5) 0.1076(8) Uani 1 1 d . . .
Hg3 Hg -0.6667 -0.3333 -0.3333 0.169(2) Uani 1 6 d S . .
I5 I -0.6667 -0.3333 -0.38164(13) 0.146(2) Uani 1 3 d S . .
N1 N -0.8410(6) -0.1043(7) -0.3803(3) 0.086(7) Uani 1 1 d G A .
C1 C -0.8198(8) -0.1396(6) -0.3726(4) 0.088(9) Uiso 1 1 d G . .
H1A H -0.8456 -0.1788 -0.3685 0.106 Uiso 1 1 calc R A .
C2 C -0.7608(9) -0.1176(8) -0.3707(4) 0.167(19) Uiso 1 1 d G A .
H2A H -0.7462 -0.1417 -0.3654 0.200 Uiso 1 1 calc R . .
C3 C -0.7230(6) -0.0603(9) -0.3766(4) 0.081(8) Uiso 1 1 d G . .
C4 C -0.7442(7) -0.0250(6) -0.3843(3) 0.077(7) Uiso 1 1 d G A .
H4A H -0.7183 0.0142 -0.3884 0.093 Uiso 1 1 calc R . .
C5 C -0.8032(7) -0.0470(6) -0.3862(3) 0.073(7) Uiso 1 1 d G . .
H5A H -0.8177 -0.0229 -0.3915 0.087 Uiso 1 1 calc R A .
C6 C -0.6599(11) -0.0424(11) -0.3713(5) 0.065(6) Uiso 1 1 d . A .
O1 O -0.6456(9) -0.0566(9) -0.3520(4) 0.094(6) Uani 1 1 d . . .
N2 N -0.6196(9) -0.0035(10) -0.3857(5) 0.085(7) Uani 1 1 d . . .
H2B H -0.6292 0.0069 -0.3997 0.102 Uiso 1 1 calc R A .
C7 C -0.5618(11) 0.0213(9) -0.3791(4) 0.070(7) Uiso 1 1 d D A .
C8 C -0.5349(11) 0.0757(10) -0.3678(4) 0.089(9) Uiso 1 1 d D . .
H8A H -0.5560 0.0953 -0.3661 0.106 Uiso 1 1 calc R A .
C9 C -0.4788(11) 0.1020(14) -0.3589(5) 0.115(12) Uiso 1 1 d D A .
H9A H -0.4623 0.1383 -0.3507 0.138 Uiso 1 1 calc R . .
C10 C -0.4468(11) 0.0739(10) -0.3624(5) 0.077(7) Uiso 1 1 d D . .
C11 C -0.3921(13) 0.1023(17) -0.3515(6) 0.131(14) Uiso 1 1 d D A .
H11A H -0.3759 0.1385 -0.3433 0.157 Uiso 1 1 calc R . .
C12 C -0.3643(17) 0.0703(15) -0.3544(7) 0.123(13) Uiso 1 1 d D . .
H12A H -0.3264 0.0863 -0.3478 0.147 Uiso 1 1 calc R A .
C13 C -0.3877(15) 0.0167(15) -0.3660(7) 0.131(14) Uiso 1 1 d D A .
H13A H -0.3656 -0.0017 -0.3681 0.157 Uiso 1 1 calc R . .
C14 C -0.4444(14) -0.0090(16) -0.3743(6) 0.111(11) Uiso 1 1 d D . .
H14A H -0.4623 -0.0474 -0.3804 0.133 Uiso 1 1 calc R A .
C15 C -0.4760(10) 0.0196(10) -0.3741(5) 0.086(8) Uiso 1 1 d D A .
C16 C -0.5337(10) -0.0105(10) -0.3827(5) 0.088(9) Uiso 1 1 d D . .
C17 C -0.5561(8) -0.0623(8) -0.3966(3) 0.063(6) Uiso 1 1 d D A .
C18 C -0.5556(6) -0.0620(8) -0.4230(3) 0.076(7) Uiso 1 1 d D . .
C19 C -0.5363(10) -0.0126(11) -0.4379(4) 0.084(8) Uiso 1 1 d D A .
H19A H -0.5210 0.0229 -0.4291 0.101 Uiso 1 1 calc R . .
C20 C -0.5368(13) -0.0090(12) -0.4640(4) 0.097(10) Uiso 1 1 d D . .
H20A H -0.5255 0.0257 -0.4729 0.117 Uiso 1 1 calc R A .
C21 C -0.5557(12) -0.0623(10) -0.4755(5) 0.090(9) Uiso 1 1 d D A .
H21A H -0.5540 -0.0628 -0.4932 0.107 Uiso 1 1 calc R . .
C22 C -0.5770(12) -0.1147(11) -0.4631(4) 0.082(8) Uiso 1 1 d D . .
H22A H -0.5925 -0.1501 -0.4719 0.098 Uiso 1 1 calc R A .
C23 C -0.5742(9) -0.1124(8) -0.4368(3) 0.060(6) Uiso 1 1 d D A .
C24 C -0.5942(11) -0.1636(10) -0.4237(4) 0.080(8) Uiso 1 1 d D . .
H24A H -0.6067 -0.1982 -0.4330 0.097 Uiso 1 1 calc R A .
C25 C -0.5966(11) -0.1664(10) -0.3978(4) 0.076(7) Uiso 1 1 d D A .
H25A H -0.6108 -0.2021 -0.3892 0.092 Uiso 1 1 calc R . .
C26 C -0.5774(9) -0.1151(7) -0.3846(4) 0.054(5) Uiso 1 1 d D . .
N3 N -0.5803(11) -0.1148(10) -0.3580(4) 0.080(7) Uani 1 1 d . A .
H3A H -0.5824 -0.0855 -0.3518 0.096 Uiso 1 1 calc R . .
C27 C -0.5803(14) -0.1484(14) -0.3418(5) 0.086(8) Uiso 1 1 d . . .
O2 O -0.5768(11) -0.1943(11) -0.3478(4) 0.112(8) Uani 1 1 d . A .
C31 C -0.5798(8) -0.1782(7) -0.2982(3) 0.092(9) Uiso 1 1 d G . .
H4B H -0.5664 -0.2027 -0.3042 0.110 Uiso 1 1 calc R A .
C28 C -0.5905(7) -0.1449(7) -0.31489(19) 0.064(6) Uiso 1 1 d G A .
C29 C -0.6101(7) -0.1090(6) -0.3061(2) 0.057(6) Uiso 1 1 d G A .
H29A H -0.6175 -0.0863 -0.3175 0.069 Uiso 1 1 calc R . .
C30 C -0.6190(7) -0.1064(6) -0.2806(2) 0.064(6) Uiso 1 1 d G A .
H30A H -0.6325 -0.0819 -0.2745 0.077 Uiso 1 1 calc R . .
N4 N -0.6083(6) -0.1396(6) -0.26382(18) 0.067(6) Uani 1 1 d G A .
C32 C -0.5887(7) -0.1755(6) -0.2726(2) 0.061(6) Uiso 1 1 d G A .
H32A H -0.5814 -0.1983 -0.2612 0.073 Uiso 1 1 calc R . .
N5 N -0.5163(5) -0.0688(6) -0.2190(3) 0.068(6) Uani 1 1 d G . .
C33 C -0.4830(7) -0.0936(5) -0.2250(3) 0.104(10) Uiso 1 1 d G . .
H33A H -0.5011 -0.1333 -0.2291 0.125 Uiso 1 1 calc R . .
C34 C -0.4234(7) -0.0602(8) -0.2250(4) 0.085(8) Uiso 1 1 d G . .
H34A H -0.4007 -0.0772 -0.2290 0.102 Uiso 1 1 calc R . .
C35 C -0.3969(5) -0.0021(7) -0.2190(3) 0.079(8) Uiso 1 1 d G . .
C36 C -0.4302(6) 0.0227(5) -0.2130(3) 0.062(6) Uiso 1 1 d G . .
H36A H -0.4121 0.0624 -0.2089 0.074 Uiso 1 1 calc R . .
C37 C -0.4898(6) -0.0107(6) -0.2130(3) 0.080(8) Uiso 1 1 d G . .
H37A H -0.5126 0.0063 -0.2089 0.096 Uiso 1 1 calc R . .
C38 C -0.3311(13) 0.0282(13) -0.2190(5) 0.077(7) Uiso 1 1 d . . .
O3 O -0.3056(8) 0.0067(8) -0.2330(4) 0.086(6) Uani 1 1 d . . .
N6 N -0.3080(10) 0.0694(8) -0.2039(4) 0.078(7) Uani 1 1 d . . .
H6A H -0.3285 0.0825 -0.1966 0.094 Uiso 1 1 calc R . .
C39 C -0.2469(12) 0.0951(10) -0.1987(4) 0.081(8) Uiso 1 1 d D . .
C40 C -0.2272(11) 0.0616(12) -0.1860(4) 0.086(8) Uiso 1 1 d D . .
H40A H -0.2534 0.0220 -0.1831 0.103 Uiso 1 1 calc R . .
C41 C -0.1696(10) 0.0857(11) -0.1775(4) 0.088(8) Uiso 1 1 d D . .
H41A H -0.1576 0.0631 -0.1685 0.105 Uiso 1 1 calc R . .
C42 C -0.1301(11) 0.1448(11) -0.1830(5) 0.112(11) Uiso 1 1 d D . .
C43 C -0.0719(10) 0.1694(11) -0.1744(5) 0.080(8) Uiso 1 1 d D . .
H43A H -0.0588 0.1458 -0.1669 0.096 Uiso 1 1 calc R . .
C44 C -0.0338(14) 0.2295(11) -0.1773(6) 0.104(10) Uiso 1 1 d D . .
H44A H 0.0047 0.2469 -0.1714 0.125 Uiso 1 1 calc R . .
C45 C -0.0544(13) 0.2631(17) -0.1893(7) 0.135(14) Uiso 1 1 d D . .
H45A H -0.0295 0.3033 -0.1915 0.162 Uiso 1 1 calc R . .
C46 C -0.1125(11) 0.2368(10) -0.1981(5) 0.081(8) Uiso 1 1 d D . .
H46A H -0.1262 0.2605 -0.2049 0.097 Uiso 1 1 calc R . .
C47 C -0.1509(10) 0.1758(9) -0.1969(5) 0.082(8) Uiso 1 1 d D . .
C48 C -0.2090(10) 0.1536(11) -0.2056(5) 0.107(11) Uiso 1 1 d D . .
C49 C -0.2265(10) 0.1851(10) -0.2204(4) 0.088(9) Uiso 1 1 d D . .
C50 C -0.2240(7) 0.1854(8) -0.2464(4) 0.077(7) Uiso 1 1 d D . .
C51 C -0.2059(11) 0.1533(12) -0.2596(5) 0.102(10) Uiso 1 1 d D . .
H51A H -0.1927 0.1315 -0.2506 0.123 Uiso 1 1 calc R . .
C52 C -0.2060(12) 0.1517(12) -0.2853(5) 0.089(9) Uiso 1 1 d D . .
H52A H -0.1985 0.1243 -0.2931 0.107 Uiso 1 1 calc R . .
C53 C -0.2165(13) 0.1872(12) -0.3007(6) 0.105(11) Uiso 1 1 d D . .
H53A H -0.2092 0.1912 -0.3183 0.126 Uiso 1 1 calc R . .
C54 C -0.2384(12) 0.2157(12) -0.2876(4) 0.084(8) Uiso 1 1 d D . .
H54A H -0.2538 0.2352 -0.2968 0.100 Uiso 1 1 calc R . .
C55 C -0.2396(12) 0.2177(11) -0.2616(4) 0.082(8) Uiso 1 1 d D . .
C56 C -0.2560(11) 0.2524(11) -0.2494(4) 0.070(6) Uiso 1 1 d D . .
H56A H -0.2638 0.2775 -0.2592 0.084 Uiso 1 1 calc R . .
C57 C -0.2618(13) 0.2525(13) -0.2238(4) 0.091(8) Uiso 1 1 d D . .
H57A H -0.2769 0.2740 -0.2160 0.109 Uiso 1 1 calc R . .
C58 C -0.2448(12) 0.2201(11) -0.2097(5) 0.085(8) Uiso 1 1 d D . .
N7 N -0.2452(9) 0.2278(11) -0.1821(5) 0.102(9) Uani 1 1 d . . .
H7A H -0.2171 0.2587 -0.1751 0.122 Uiso 1 1 calc R . .
C59 C -0.2886(13) 0.1876(13) -0.1676(5) 0.080(8) Uiso 1 1 d . . .
O4 O -0.3326(8) 0.1448(9) -0.1768(4) 0.099(7) Uani 1 1 d . . .
C63 C -0.2587(8) 0.2449(5) -0.1022(3) 0.080(7) Uiso 1 1 d G . .
H63A H -0.2462 0.2805 -0.0938 0.096 Uiso 1 1 calc R . .
N8 N -0.2730(7) 0.1956(7) -0.0884(2) 0.068(5) Uiso 1 1 d G . .
C60 C -0.2913(8) 0.1435(6) -0.1006(3) 0.078(7) Uiso 1 1 d G . .
H60A H -0.3011 0.1098 -0.0912 0.094 Uiso 1 1 calc R . .
C61 C -0.2952(8) 0.1408(6) -0.1266(3) 0.073(7) Uiso 1 1 d G . .
H61A H -0.3077 0.1052 -0.1350 0.088 Uiso 1 1 calc R . .
C62 C -0.2809(8) 0.1902(8) -0.1404(2) 0.082(8) Uiso 1 1 d G . .
C64 C -0.2626(8) 0.2422(6) -0.1282(3) 0.082(8) Uiso 1 1 d G . .
H64A H -0.2528 0.2759 -0.1376 0.099 Uiso 1 1 calc R . .
C100 C 0.112(3) 0.156(4) -0.2286(13) 0.14(3) Uiso 0.50 1 d PD B -1
H10A H 0.0980 0.1699 -0.2426 0.170 Uiso 0.50 1 calc PR B -1
H10B H 0.0887 0.1138 -0.2279 0.170 Uiso 0.50 1 calc PR B -1
Cl1 Cl 0.184(4) 0.176(5) -0.2341(18) 0.55(7) Uiso 0.50 1 d PD B -1
Cl2 Cl 0.106(3) 0.185(3) -0.2007(11) 0.34(3) Uiso 0.50 1 d PD B -1
C101 C 0.015(3) 0.227(4) -0.2446(18) 0.14(3) Uiso 0.50 1 d PD C 2
H10C H 0.0198 0.2434 -0.2275 0.170 Uiso 0.50 1 calc PR C 2
H10F H 0.0422 0.2606 -0.2551 0.170 Uiso 0.50 1 calc PR C 2
Cl4 Cl -0.052(3) 0.217(3) -0.2537(14) 0.39(4) Uiso 0.50 1 d PD C 2
Cl3 Cl 0.051(5) 0.188(5) -0.242(2) 0.54(6) Uiso 0.50 1 d PD C 2
O40 O -0.3333 0.3333 -0.1667 0.018(5) Uiso 1 6 d SD . .
H400 H -0.3608 0.3400 -0.1667 0.021 Uiso 0.17 1 d PRD . .
H401 H -0.3100 0.3689 -0.1667 0.021 Uiso 0.17 1 d PRD . .
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'
Cl Cl 0.1484 0.1585 '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_
_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
N8 Hg1 N1 82(4) 7_444 . ?
N8 Hg1 I1 101(5) 7_444 . ?
N1 Hg1 I1 101.3(4) . . ?
N8 Hg1 I2A 85(5) 7_444 . ?
N1 Hg1 I2A 103.6(4) . . ?
I1 Hg1 I2A 154.9(2) . . ?
N8 Hg1 I2 104(5) 7_444 . ?
N1 Hg1 I2 104.8(4) . . ?
I1 Hg1 I2 145.83(11) . . ?
I2A Hg1 I2 18.9(2) . . ?
N4 Hg2 N5 82.8(5) . . ?
N4 Hg2 I4 100.7(4) . . ?
N5 Hg2 I4 104.6(4) . . ?
N4 Hg2 I3 103.2(4) . . ?
N5 Hg2 I3 97.8(4) . . ?
I4 Hg2 I3 148.99(9) . . ?
I5 Hg3 I5 180.0 . 13_344 ?
C1 N1 C5 120.0 . . ?
C1 N1 Hg1 117.0(9) . . ?
C5 N1 Hg1 122.1(8) . . ?
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 112.6(16) . . ?
C4 C3 C6 127.2(16) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
O1 C6 N2 119(3) . . ?
O1 C6 C3 122(2) . . ?
N2 C6 C3 119(2) . . ?
C6 N2 C7 121(2) . . ?
N2 C7 C8 119(2) . . ?
N2 C7 C16 119(2) . . ?
C8 C7 C16 123(2) . . ?
C9 C8 C7 123(3) . . ?
C8 C9 C10 119(3) . . ?
C11 C10 C9 114(2) . . ?
C11 C10 C15 130(3) . . ?
C9 C10 C15 116(2) . . ?
C10 C11 C12 111(3) . . ?
C13 C12 C11 125(4) . . ?
C12 C13 C14 118(4) . . ?
C13 C14 C15 123(3) . . ?
C14 C15 C10 113(2) . . ?
C14 C15 C16 118(2) . . ?
C10 C15 C16 128(2) . . ?
C7 C16 C15 112(2) . . ?
C7 C16 C17 125.1(19) . . ?
C15 C16 C17 122.2(19) . . ?
C26 C17 C18 117.8(17) . . ?
C26 C17 C16 120.9(18) . . ?
C18 C17 C16 121.3(18) . . ?
C23 C18 C19 113.6(19) . . ?
C23 C18 C17 121.6(17) . . ?
C19 C18 C17 124.7(18) . . ?
C20 C19 C18 128(3) . . ?
C19 C20 C21 112(3) . . ?
C22 C21 C20 126(3) . . ?
C21 C22 C23 116(2) . . ?
C24 C23 C18 117.9(18) . . ?
C24 C23 C22 118.2(18) . . ?
C18 C23 C22 123.8(19) . . ?
C25 C24 C23 123(2) . . ?
C24 C25 C26 118(2) . . ?
C17 C26 C25 122.4(19) . . ?
C17 C26 N3 116.8(17) . . ?
C25 C26 N3 120.8(17) . . ?
C27 N3 C26 132(2) . . ?
N3 C27 O2 122(3) . . ?
N3 C27 C28 124(3) . . ?
O2 C27 C28 114(3) . . ?
C28 C31 C32 120.0 . . ?
C29 C28 C31 120.0 . . ?
C29 C28 C27 121.4(16) . . ?
C31 C28 C27 118.6(16) . . ?
C28 C29 C30 120.0 . . ?
C29 C30 N4 120.0 . . ?
C32 N4 C30 120.0 . . ?
C32 N4 Hg2 119.4(7) . . ?
C30 N4 Hg2 120.6(7) . . ?
N4 C32 C31 120.0 . . ?
C33 N5 C37 120.0 . . ?
C33 N5 Hg2 116.0(8) . . ?
C37 N5 Hg2 124.0(8) . . ?
N5 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C38 126.3(16) . . ?
C34 C35 C38 113.7(16) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 N5 120.0 . . ?
N6 C38 O3 128(3) . . ?
N6 C38 C35 114(3) . . ?
O3 C38 C35 119(2) . . ?
C38 N6 C39 119(3) . . ?
C40 C39 C48 122(2) . . ?
C40 C39 N6 119(2) . . ?
C48 C39 N6 119(2) . . ?
C41 C40 C39 122(3) . . ?
C40 C41 C42 118(2) . . ?
C47 C42 C41 118(2) . . ?
C47 C42 C43 124(2) . . ?
C41 C42 C43 119(2) . . ?
C44 C43 C42 119(3) . . ?
C43 C44 C45 119(3) . . ?
C44 C45 C46 120(3) . . ?
C45 C46 C47 122(3) . . ?
C42 C47 C46 115(2) . . ?
C42 C47 C48 126(2) . . ?
C46 C47 C48 118(2) . . ?
C49 C48 C39 123(2) . . ?
C49 C48 C47 124(2) . . ?
C39 C48 C47 114(2) . . ?
C58 C49 C50 116(2) . . ?
C58 C49 C48 121(2) . . ?
C50 C49 C48 123(2) . . ?
C51 C50 C49 123(2) . . ?
C51 C50 C55 114(2) . . ?
C49 C50 C55 124(2) . . ?
C52 C51 C50 122(3) . . ?
C51 C52 C53 125(3) . . ?
C54 C53 C52 112(3) . . ?
C53 C54 C55 124(3) . . ?
C56 C55 C54 121(2) . . ?
C56 C55 C50 117(2) . . ?
C54 C55 C50 122(2) . . ?
C55 C56 C57 123(2) . . ?
C56 C57 C58 118(3) . . ?
C49 C58 C57 123(3) . . ?
C49 C58 N7 122(2) . . ?
C57 C58 N7 115(2) . . ?
C59 N7 C58 121(2) . . ?
O4 C59 N7 122(3) . . ?
O4 C59 C62 118(2) . . ?
N7 C59 C62 119(3) . . ?
N8 C63 C64 120.0 . . ?
C60 N8 C63 120.0 . . ?
C60 N8 Hg1 115.7(8) . 4 ?
C63 N8 Hg1 124.0(8) . 4 ?
N8 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C64 C62 C61 120.0 . . ?
C64 C62 C59 118.8(16) . . ?
C61 C62 C59 121.0(16) . . ?
C62 C64 C63 120.0 . . ?
Cl2 C100 Cl1 110.9(18) . . ?
Cl4 C101 Cl3 138(8) . . ?
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 N8 2.44(17) 7_444 ?
Hg1 N1 2.447(13) . ?
Hg1 I1 2.6196(19) . ?
Hg1 I2A 2.631(10) . ?
Hg1 I2 2.635(3) . ?
Hg2 N4 2.442(10) . ?
Hg2 N5 2.509(11) . ?
Hg2 I4 2.640(2) . ?
Hg2 I3 2.651(2) . ?
Hg3 I5 2.575(7) . ?
Hg3 I5 2.575(7) 13_344 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.54(3) . ?
C4 C5 1.3900 . ?
C6 O1 1.22(3) . ?
C6 N2 1.31(3) . ?
N2 C7 1.39(3) . ?
C7 C8 1.399(15) . ?
C7 C16 1.404(15) . ?
C8 C9 1.389(16) . ?
C9 C10 1.409(16) . ?
C10 C11 1.396(16) . ?
C10 C15 1.411(15) . ?
C11 C12 1.400(16) . ?
C12 C13 1.392(16) . ?
C13 C14 1.393(16) . ?
C14 C15 1.399(16) . ?
C15 C16 1.418(15) . ?
C16 C17 1.419(14) . ?
C17 C26 1.390(14) . ?
C17 C18 1.404(14) . ?
C18 C23 1.395(14) . ?
C18 C19 1.403(14) . ?
C19 C20 1.394(15) . ?
C20 C21 1.397(15) . ?
C21 C22 1.392(15) . ?
C22 C23 1.401(14) . ?
C23 C24 1.389(14) . ?
C24 C25 1.387(14) . ?
C25 C26 1.396(14) . ?
C26 N3 1.42(3) . ?
N3 C27 1.25(3) . ?
C27 O2 1.32(4) . ?
C27 C28 1.47(3) . ?
C31 C28 1.3900 . ?
C31 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 N4 1.3900 . ?
N4 C32 1.3900 . ?
N5 C33 1.3900 . ?
N5 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38 1.53(3) . ?
C36 C37 1.3900 . ?
C38 N6 1.25(3) . ?
C38 O3 1.32(3) . ?
N6 C39 1.45(3) . ?
C39 C40 1.420(15) . ?
C39 C48 1.426(15) . ?
C40 C41 1.419(15) . ?
C41 C42 1.428(15) . ?
C42 C47 1.420(14) . ?
C42 C43 1.433(15) . ?
C43 C44 1.421(15) . ?
C44 C45 1.424(16) . ?
C45 C46 1.430(15) . ?
C46 C47 1.435(15) . ?
C47 C48 1.440(15) . ?
C48 C49 1.400(15) . ?
C49 C58 1.381(14) . ?
C49 C50 1.389(14) . ?
C50 C51 1.378(15) . ?
C50 C55 1.393(14) . ?
C51 C52 1.368(15) . ?
C52 C53 1.390(15) . ?
C53 C54 1.368(15) . ?
C54 C55 1.391(14) . ?
C55 C56 1.375(14) . ?
C56 C57 1.375(14) . ?
C57 C58 1.388(15) . ?
C58 N7 1.48(4) . ?
N7 C59 1.37(4) . ?
C59 O4 1.27(3) . ?
C59 C62 1.46(3) . ?
C63 N8 1.3900 . ?
C63 C64 1.3900 . ?
N8 C60 1.3900 . ?
N8 Hg1 2.445(11) 4 ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C64 1.3900 . ?
C100 Cl2 1.731(16) . ?
C100 Cl1 1.736(16) . ?
C101 Cl4 1.744(16) . ?
C101 Cl3 1.746(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O3 0.88 2.01 2.88(3) 173.6 15_454
N3 H3A O1 0.88 2.19 2.89(3) 136.2 .
N6 H6A O4 0.88 2.03 2.82(3) 150.0 .
N7 H7A O4 0.88 2.22 3.10(3) 177.0 18_554
