#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323700.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_4323700
loop_
_publ_author_name
'François P. Gabbaï'
'Annette Schier'
'Jürgen Riede'
'Alexander Sladek'
'Hans W. Görlitzer'
_publ_contact_author
;
   Dr. F. Gabbai, Dr. A. Schier
   Anorganisch-chemisches Institut
   der Technischen Universität München
   Lichtenbergstras̈e 4
   D-85747 Garching
   Germany
;
_publ_contact_author_email       t331344@hpmail.lrz-muenchen.de
_publ_contact_author_fax         '++49 89 2891-3125'
_publ_contact_author_phone       '++49 89 2891-3129'
_publ_section_title
;
 Unusual Ring Systems Containing Indium. Synthesis and Structure of the
 First Mercuraindacycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5694
_journal_page_last               5698
_journal_paper_doi               10.1021/ic970241g
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C40 H52 Cl4 Hg In2 O5'
_chemical_formula_weight         1184.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 107.02(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.529(2)
_cell_length_b                   8.954(1)
_cell_length_c                   27.704(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    199(2)
_cell_volume                     4157.8(8)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'Enraf Nonius SDP-PLUS'
_computing_molecular_graphics    Siemens-XTL-PLUS
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta-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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7984
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        -3.3
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.082
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             2312
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+19.0166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_obs         0.0632
_reflns_number_observed          7201
_reflns_number_total             7753
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970241g_1.cif
_cod_data_source_block           mart8(compound5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+19.0166P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+19.0166P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4157.8(7)
_cod_database_code               4323700
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hg Hg 0.237724(9) 0.02959(2) 0.215571(6) 0.02318(5) Uani 1 d . .
In1 In 0.18467(2) -0.12558(4) 0.114821(12) 0.02396(8) Uani 1 d . .
Cl1 Cl 0.14000(8) -0.2257(2) 0.02896(5) 0.0502(4) Uani 1 d . .
O1 O 0.1696(2) 0.1313(4) 0.08556(14) 0.0362(8) Uani 1 d . .
C01 C 0.2333(3) 0.2137(7) 0.0776(3) 0.056(2) Uani 1 d . .
H01A H 0.2631(3) 0.1518(7) 0.0612(3) 0.085 Uiso 1 d R .
H01B H 0.2686(3) 0.2463(7) 0.1094(3) 0.085 Uiso 1 d R .
C02 C 0.2008(4) 0.3435(8) 0.0459(3) 0.058(2) Uani 1 d . .
H02A H 0.2118(4) 0.3368(8) 0.0140(3) 0.087 Uiso 1 d R .
H02B H 0.2236(4) 0.4348(8) 0.0623(3) 0.087 Uiso 1 d R .
C03 C 0.1130(3) 0.3405(7) 0.0385(3) 0.0500(15) Uani 1 d . .
H03A H 0.0840(3) 0.3623(7) 0.0040(3) 0.075 Uiso 1 d R .
H03B H 0.0983(3) 0.4123(7) 0.0600(3) 0.075 Uiso 1 d R .
C04 C 0.0968(3) 0.1855(8) 0.0525(3) 0.060(2) Uani 1 d . .
H04A H 0.0557(3) 0.1853(8) 0.0690(3) 0.089 Uiso 1 d R .
H04B H 0.0801(3) 0.1235(8) 0.0229(3) 0.089 Uiso 1 d R .
O2 O 0.2060(2) -0.3631(4) 0.16073(14) 0.0394(9) Uani 1 d . .
C05 C 0.2815(3) -0.4273(6) 0.1870(2) 0.0364(12) Uani 1 d . .
H05A H 0.3146(3) -0.3548(6) 0.2091(2) 0.055 Uiso 1 d R .
H05B H 0.3085(3) -0.4616(6) 0.1635(2) 0.055 Uiso 1 d R .
C06 C 0.2633(4) -0.5571(7) 0.2168(3) 0.056(2) Uani 1 d . .
H06A H 0.2760(4) -0.5322(7) 0.2520(3) 0.084 Uiso 1 d R .
H06B H 0.2931(4) -0.6444(7) 0.2132(3) 0.084 Uiso 1 d R .
C07 C 0.1760(4) -0.5836(7) 0.1954(3) 0.054(2) Uani 1 d . .
H07A H 0.1530(4) -0.6236(7) 0.2202(3) 0.081 Uiso 1 d R .
H07B H 0.1653(4) -0.6509(7) 0.1672(3) 0.081 Uiso 1 d R .
C08 C 0.1448(3) -0.4313(7) 0.1786(3) 0.050(2) Uani 1 d . .
H08A H 0.0951(3) -0.4367(7) 0.1522(3) 0.075 Uiso 1 d R .
H08B H 0.1368(3) -0.3757(7) 0.2064(3) 0.075 Uiso 1 d R .
C1 C 0.1217(3) 0.0249(5) 0.2173(2) 0.0229(9) Uani 1 d . .
C2 C 0.1003(3) 0.0872(6) 0.2572(2) 0.0308(10) Uani 1 d . .
H2 H 0.1417(3) 0.1330(6) 0.2838(2) 0.046 Uiso 1 d R .
C3 C 0.0221(3) 0.0869(6) 0.2605(2) 0.0342(11) Uani 1 d . .
H3 H 0.0104(3) 0.1332(6) 0.2888(2) 0.051 Uiso 1 d R .
C4 C -0.0383(3) 0.0198(6) 0.2235(2) 0.0321(11) Uani 1 d . .
H4 H -0.0916(3) 0.0161(6) 0.2264(2) 0.048 Uiso 1 d R .
C5 C -0.0846(3) -0.1028(6) 0.1414(2) 0.0360(12) Uani 1 d . .
H5 H -0.1375(3) -0.1068(6) 0.1450(2) 0.054 Uiso 1 d R .
C6 C -0.0710(3) -0.1541(6) 0.0984(2) 0.0374(12) Uani 1 d . .
H6 H -0.1145(3) -0.1892(6) 0.0708(2) 0.056 Uiso 1 d R .
C7 C 0.0077(3) -0.1545(6) 0.0943(2) 0.0329(11) Uani 1 d . .
H7 H 0.0163(3) -0.1923(6) 0.0638(2) 0.049 Uiso 1 d R .
C8 C 0.0722(2) -0.1034(5) 0.1320(2) 0.0231(9) Uani 1 d . .
C9 C 0.0588(2) -0.0421(5) 0.1769(2) 0.0222(9) Uani 1 d . .
C10 C -0.0213(3) -0.0447(5) 0.1807(2) 0.0277(10) Uani 1 d . .
C11 C 0.3506(3) 0.0335(5) 0.2076(2) 0.0228(9) Uani 1 d . .
C12 C 0.4116(3) 0.1088(6) 0.2432(2) 0.0301(10) Uani 1 d . .
H12 H 0.3977(3) 0.1667(6) 0.2685(2) 0.045 Uiso 1 d R .
C13 C 0.4919(3) 0.1036(7) 0.2433(2) 0.0375(12) Uani 1 d . .
H13 H 0.5317(3) 0.1592(7) 0.2681(2) 0.056 Uiso 1 d R .
C14 C 0.5139(3) 0.0194(6) 0.2082(2) 0.0366(12) Uani 1 d . .
H14 H 0.5690(3) 0.0134(6) 0.2088(2) 0.055 Uiso 1 d R .
C15 C 0.4763(3) -0.1466(6) 0.1345(2) 0.0349(11) Uani 1 d . .
H15 H 0.5318(3) -0.1556(6) 0.1364(2) 0.052 Uiso 1 d R .
C16 C 0.4205(3) -0.2176(6) 0.0971(2) 0.0383(12) Uani 1 d . .
H16 H 0.4361(3) -0.2769(6) 0.0726(2) 0.058 Uiso 1 d R .
C17 C 0.3386(3) -0.2037(6) 0.0941(2) 0.0349(11) Uani 1 d . .
H17 H 0.2995(3) -0.2520(6) 0.0668(2) 0.052 Uiso 1 d R .
C18 C 0.3133(3) -0.1237(5) 0.1290(2) 0.0261(9) Uani 1 d . .
C19 C 0.3717(3) -0.0494(5) 0.1689(2) 0.0257(9) Uani 1 d . .
C20 C 0.4543(3) -0.0592(5) 0.1703(2) 0.0296(10) Uani 1 d . .
In2 In 0.31048(2) -0.09506(4) 0.380106(11) 0.02323(8) Uani 1 d . .
Cl2 Cl 0.27899(7) -0.23005(14) 0.30149(4) 0.0313(2) Uani 1 d . .
Cl3 Cl 0.30330(7) 0.14957(14) 0.34034(5) 0.0378(3) Uani 1 d . .
Cl4 Cl 0.34620(8) -0.0031(2) 0.46537(5) 0.0434(3) Uani 1 d . .
O3 O 0.1852(2) -0.1074(4) 0.38151(13) 0.0319(7) Uani 1 d . .
C09 C 0.1527(3) -0.0258(8) 0.4156(3) 0.063(2) Uani 1 d . .
H09A H 0.1611(3) 0.0795(8) 0.4125(3) 0.094 Uiso 1 d R .
H09B H 0.1782(3) -0.0554(8) 0.4499(3) 0.094 Uiso 1 d R .
C010 C 0.0676(3) -0.0580(7) 0.4014(2) 0.0473(14) Uani 1 d . .
H01C H 0.0376(3) 0.0171(7) 0.3789(2) 0.071 Uiso 1 d R .
H01D H 0.0492(3) -0.0619(7) 0.4308(2) 0.071 Uiso 1 d R .
C011 C 0.0579(3) -0.2068(7) 0.3752(3) 0.0491(15) Uani 1 d . .
H01E H 0.0068(3) -0.2150(7) 0.3502(3) 0.074 Uiso 1 d R .
H01F H 0.0635(3) -0.2866(7) 0.3992(3) 0.074 Uiso 1 d R .
C012 C 0.1252(3) -0.2108(6) 0.3512(2) 0.0334(11) Uani 1 d . .
H01G H 0.1471(3) -0.3098(6) 0.3524(2) 0.050 Uiso 1 d R .
H01H H 0.1067(3) -0.1785(6) 0.3167(2) 0.050 Uiso 1 d R .
O4 O 0.4394(2) -0.1385(4) 0.38957(12) 0.0350(8) Uani 1 d . .
C013 C 0.4996(3) -0.1617(7) 0.4373(2) 0.0391(13) Uani 1 d . .
H01I H 0.4811(3) -0.2302(7) 0.4581(2) 0.059 Uiso 1 d R .
H01J H 0.5144(3) -0.0689(7) 0.4551(2) 0.059 Uiso 1 d R .
C014 C 0.5683(3) -0.2255(7) 0.4219(2) 0.0444(14) Uani 1 d . .
H01K H 0.5610(3) -0.3309(7) 0.4152(2) 0.067 Uiso 1 d R .
H01L H 0.6182(3) -0.2096(7) 0.4475(2) 0.067 Uiso 1 d R .
C015 C 0.5648(3) -0.1402(7) 0.3738(2) 0.0455(14) Uani 1 d . .
H01M H 0.5843(3) -0.1999(7) 0.3511(2) 0.068 Uiso 1 d R .
H01N H 0.5961(3) -0.0504(7) 0.3817(2) 0.068 Uiso 1 d R .
C016 C 0.4772(3) -0.1033(8) 0.3514(2) 0.0452(14) Uani 1 d . .
H01O H 0.4704(3) 0.0008(8) 0.3425(2) 0.068 Uiso 1 d R .
H01P H 0.4548(3) -0.1622(8) 0.3216(2) 0.068 Uiso 1 d R .
O5 O 0.3170(2) -0.3303(4) 0.41467(12) 0.0331(8) Uani 1 d . .
C017 C 0.2859(4) -0.3735(8) 0.4556(3) 0.062(2) Uani 1 d . .
H01Q H 0.2286(4) -0.3697(8) 0.4453(3) 0.093 Uiso 1 d R .
H01R H 0.3061(4) -0.3068(8) 0.4836(3) 0.093 Uiso 1 d R .
C018 C 0.3152(5) -0.5268(9) 0.4703(3) 0.075(2) Uani 1 d . .
H01S H 0.2720(5) -0.5967(9) 0.4587(3) 0.112 Uiso 1 d R .
H01T H 0.3365(5) -0.5360(9) 0.5063(3) 0.112 Uiso 1 d R .
C019 C 0.3788(4) -0.5571(7) 0.4449(2) 0.055(2) Uani 1 d . .
H01U H 0.3805(4) -0.6611(7) 0.4365(2) 0.083 Uiso 1 d R .
H01V H 0.4304(4) -0.5264(7) 0.4659(2) 0.083 Uiso 1 d R .
C020 C 0.3517(4) -0.4615(6) 0.3987(2) 0.0434(13) Uani 1 d . .
H02C H 0.3958(4) -0.4337(6) 0.3866(2) 0.065 Uiso 1 d R .
H02D H 0.3127(4) -0.5135(6) 0.3723(2) 0.065 Uiso 1 d R .
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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
C1 Hg C11 175.4(2) . . ?
C1 Hg In1 88.44(12) . . ?
C11 Hg In1 87.38(12) . . ?
C8 In1 C18 157.2(2) . . ?
C8 In1 O1 88.25(14) . . ?
C18 In1 O1 93.37(14) . . ?
C8 In1 Cl1 101.17(12) . . ?
C18 In1 Cl1 101.48(13) . . ?
O1 In1 Cl1 92.86(10) . . ?
C8 In1 O2 88.64(13) . . ?
C18 In1 O2 85.41(13) . . ?
O1 In1 O2 168.84(13) . . ?
Cl1 In1 O2 98.26(11) . . ?
C8 In1 Hg 78.96(12) . . ?
C18 In1 Hg 78.81(12) . . ?
O1 In1 Hg 81.16(9) . . ?
Cl1 In1 Hg 174.01(4) . . ?
O2 In1 Hg 87.73(10) . . ?
C01 O1 C04 108.9(4) . . ?
C01 O1 In1 122.4(3) . . ?
C04 O1 In1 121.9(3) . . ?
O1 C01 C02 108.8(5) . . ?
O1 C01 H01A 109.6(3) . . ?
C02 C01 H01A 110.0(4) . . ?
O1 C01 H01B 110.0(4) . . ?
C02 C01 H01B 109.9(4) . . ?
H01A C01 H01B 108.5 . . ?
C01 C02 C03 105.8(5) . . ?
C01 C02 H02A 110.7(4) . . ?
C03 C02 H02A 110.4(4) . . ?
C01 C02 H02B 110.9(4) . . ?
C03 C02 H02B 110.4(4) . . ?
H02A C02 H02B 108.6 . . ?
C02 C03 C04 104.3(5) . . ?
C02 C03 H03A 111.0(4) . . ?
C04 C03 H03A 111.2(4) . . ?
C02 C03 H03B 110.8(4) . . ?
C04 C03 H03B 110.8(4) . . ?
H03A C03 H03B 108.8 . . ?
O1 C04 C03 106.4(5) . . ?
O1 C04 H04A 110.4(3) . . ?
C03 C04 H04A 110.6(4) . . ?
O1 C04 H04B 110.2(4) . . ?
C03 C04 H04B 110.5(4) . . ?
H04A C04 H04B 108.7 . . ?
C05 O2 C08 109.0(4) . . ?
C05 O2 In1 126.2(3) . . ?
C08 O2 In1 122.0(3) . . ?
O2 C05 C06 106.0(4) . . ?
O2 C05 H05A 110.4(3) . . ?
C06 C05 H05A 110.8(3) . . ?
O2 C05 H05B 110.5(3) . . ?
C06 C05 H05B 110.5(4) . . ?
H05A C05 H05B 108.8 . . ?
C07 C06 C05 105.1(5) . . ?
C07 C06 H06A 110.3(4) . . ?
C05 C06 H06A 110.7(3) . . ?
C07 C06 H06B 110.8(4) . . ?
C05 C06 H06B 111.0(3) . . ?
H06A C06 H06B 108.8 . . ?
C06 C07 C08 102.6(5) . . ?
C06 C07 H07A 111.7(4) . . ?
C08 C07 H07A 111.9(3) . . ?
C06 C07 H07B 110.8(4) . . ?
C08 C07 H07B 110.7(4) . . ?
H07A C07 H07B 109.0 . . ?
O2 C08 C07 104.7(4) . . ?
O2 C08 H08A 111.0(3) . . ?
C07 C08 H08A 111.1(4) . . ?
O2 C08 H08B 110.7(3) . . ?
C07 C08 H08B 110.4(4) . . ?
H08A C08 H08B 108.9 . . ?
C2 C1 C9 117.4(4) . . ?
C2 C1 Hg 120.9(3) . . ?
C9 C1 Hg 121.7(3) . . ?
C1 C2 C3 123.4(5) . . ?
C1 C2 H2 117.7(3) . . ?
C3 C2 H2 118.9(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.7(3) . . ?
C2 C3 H3 120.0(3) . . ?
C3 C4 C10 119.6(4) . . ?
C3 C4 H4 120.3(3) . . ?
C10 C4 H4 120.1(3) . . ?
C6 C5 C10 120.1(4) . . ?
C6 C5 H5 120.1(3) . . ?
C10 C5 H5 119.9(3) . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.2(3) . . ?
C7 C6 H6 120.0(3) . . ?
C8 C7 C6 122.8(5) . . ?
C8 C7 H7 118.5(3) . . ?
C6 C7 H7 118.6(3) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 In1 113.7(3) . . ?
C9 C8 In1 127.8(3) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C1 119.1(4) . . ?
C8 C9 C1 123.0(4) . . ?
C5 C10 C4 118.9(4) . . ?
C5 C10 C9 120.9(4) . . ?
C4 C10 C9 120.1(4) . . ?
C12 C11 C19 117.6(4) . . ?
C12 C11 Hg 119.7(3) . . ?
C19 C11 Hg 122.5(3) . . ?
C11 C12 C13 123.0(5) . . ?
C11 C12 H12 118.0(3) . . ?
C13 C12 H12 119.0(3) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.7(3) . . ?
C12 C13 H13 120.1(3) . . ?
C13 C14 C20 119.7(4) . . ?
C13 C14 H14 120.4(3) . . ?
C20 C14 H14 119.9(3) . . ?
C16 C15 C20 121.1(4) . . ?
C16 C15 H15 119.6(3) . . ?
C20 C15 H15 119.3(3) . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.4(3) . . ?
C17 C16 H16 120.0(3) . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0(3) . . ?
C16 C17 H17 118.9(3) . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 In1 113.5(4) . . ?
C19 C18 In1 127.8(3) . . ?
C18 C19 C11 122.2(4) . . ?
C18 C19 C20 118.6(4) . . ?
C11 C19 C20 119.2(4) . . ?
C15 C20 C14 120.1(4) . . ?
C15 C20 C19 119.8(4) . . ?
C14 C20 C19 120.1(4) . . ?
O3 In2 O4 165.10(13) . . ?
O3 In2 O5 82.86(12) . . ?
O4 In2 O5 82.33(13) . . ?
O3 In2 Cl4 88.52(9) . . ?
O4 In2 Cl4 88.89(9) . . ?
O5 In2 Cl4 86.43(9) . . ?
O3 In2 Cl2 91.43(9) . . ?
O4 In2 Cl2 88.57(9) . . ?
O5 In2 Cl2 83.53(9) . . ?
Cl4 In2 Cl2 169.89(5) . . ?
O3 In2 Cl3 97.61(10) . . ?
O4 In2 Cl3 97.24(10) . . ?
O5 In2 Cl3 177.76(9) . . ?
Cl4 In2 Cl3 95.76(5) . . ?
Cl2 In2 Cl3 94.27(4) . . ?
C09 O3 C012 110.0(4) . . ?
C09 O3 In2 124.9(3) . . ?
C012 O3 In2 124.8(3) . . ?
O3 C09 C010 107.1(5) . . ?
O3 C09 H09A 109.8(3) . . ?
C010 C09 H09A 109.9(4) . . ?
O3 C09 H09B 110.6(4) . . ?
C010 C09 H09B 110.8(4) . . ?
H09A C09 H09B 108.7 . . ?
C09 C010 C011 105.5(5) . . ?
C09 C010 H01C 111.1(4) . . ?
C011 C010 H01C 110.1(4) . . ?
C09 C010 H01D 110.6(4) . . ?
C011 C010 H01D 111.0(3) . . ?
H01C C010 H01D 108.6 . . ?
C010 C011 C012 103.9(4) . . ?
C010 C011 H01E 111.4(3) . . ?
C012 C011 H01E 111.5(3) . . ?
C010 C011 H01F 110.5(4) . . ?
C012 C011 H01F 110.6(3) . . ?
H01E C011 H01F 108.9 . . ?
O3 C012 C011 104.7(4) . . ?
O3 C012 H01G 110.6(2) . . ?
C011 C012 H01G 111.1(3) . . ?
O3 C012 H01H 110.9(3) . . ?
C011 C012 H01H 110.5(3) . . ?
H01G C012 H01H 109.0 . . ?
C016 O4 C013 109.5(4) . . ?
C016 O4 In2 123.0(3) . . ?
C013 O4 In2 125.2(3) . . ?
O4 C013 C014 103.1(4) . . ?
O4 C013 H01I 110.9(3) . . ?
C014 C013 H01I 111.5(3) . . ?
O4 C013 H01J 111.1(3) . . ?
C014 C013 H01J 110.9(3) . . ?
H01I C013 H01J 109.3 . . ?
C013 C014 C015 103.1(4) . . ?
C013 C014 H01K 110.9(3) . . ?
C015 C014 H01K 110.7(3) . . ?
C013 C014 H01L 111.5(3) . . ?
C015 C014 H01L 111.5(3) . . ?
H01K C014 H01L 109.1 . . ?
C016 C015 C014 104.2(4) . . ?
C016 C015 H01M 111.3(3) . . ?
C014 C015 H01M 111.3(3) . . ?
C016 C015 H01N 110.7(4) . . ?
C014 C015 H01N 110.3(3) . . ?
H01M C015 H01N 108.9 . . ?
O4 C016 C015 106.3(4) . . ?
O4 C016 H01O 110.5(3) . . ?
C015 C016 H01O 110.6(3) . . ?
O4 C016 H01P 110.6(3) . . ?
C015 C016 H01P 110.1(3) . . ?
H01O C016 H01P 108.8 . . ?
C017 O5 C020 108.1(4) . . ?
C017 O5 In2 125.9(3) . . ?
C020 O5 In2 126.0(3) . . ?
O5 C017 C018 106.5(5) . . ?
O5 C017 H01Q 111.0(3) . . ?
C018 C017 H01Q 111.2(5) . . ?
O5 C017 H01R 109.4(4) . . ?
C018 C017 H01R 109.8(5) . . ?
H01Q C017 H01R 108.8 . . ?
C017 C018 C019 106.4(5) . . ?
C017 C018 H01S 109.7(5) . . ?
C019 C018 H01S 110.2(5) . . ?
C017 C018 H01T 111.3(4) . . ?
C019 C018 H01T 110.7(4) . . ?
H01S C018 H01T 108.6 . . ?
C020 C019 C018 101.7(5) . . ?
C020 C019 H01U 111.8(3) . . ?
C018 C019 H01U 111.5(4) . . ?
C020 C019 H01V 111.1(4) . . ?
C018 C019 H01V 111.2(4) . . ?
H01U C019 H01V 109.3 . . ?
O5 C020 C019 105.0(5) . . ?
O5 C020 H02C 110.4(3) . . ?
C019 C020 H02C 111.1(4) . . ?
O5 C020 H02D 110.9(3) . . ?
C019 C020 H02D 110.5(4) . . ?
H02C C020 H02D 109.0 . . ?
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 C1 2.048(4) . ?
Hg C11 2.055(4) . ?
Hg In1 3.0110(4) . ?
In1 C8 2.167(4) . ?
In1 C18 2.173(5) . ?
In1 O1 2.427(3) . ?
In1 Cl1 2.4462(13) . ?
In1 O2 2.450(3) . ?
O1 C01 1.408(6) . ?
O1 C04 1.421(6) . ?
C01 C02 1.468(8) . ?
C01 H01A 0.96 . ?
C01 H01B 0.96 . ?
C02 C03 1.492(8) . ?
C02 H02A 0.96 . ?
C02 H02B 0.96 . ?
C03 C04 1.491(8) . ?
C03 H03A 0.96 . ?
C03 H03B 0.96 . ?
C04 H04A 0.96 . ?
C04 H04B 0.96 . ?
O2 C05 1.431(6) . ?
O2 C08 1.442(6) . ?
C05 C06 1.513(8) . ?
C05 H05A 0.96 . ?
C05 H05B 0.96 . ?
C06 C07 1.490(9) . ?
C06 H06A 0.96 . ?
C06 H06B 0.96 . ?
C07 C08 1.492(8) . ?
C07 H07A 0.96 . ?
C07 H07B 0.96 . ?
C08 H08A 0.96 . ?
C08 H08B 0.96 . ?
C1 C2 1.385(6) . ?
C1 C9 1.451(6) . ?
C2 C3 1.401(6) . ?
C2 H2 0.96 . ?
C3 C4 1.379(7) . ?
C3 H3 0.96 . ?
C4 C10 1.424(7) . ?
C4 H4 0.96 . ?
C5 C6 1.362(7) . ?
C5 C10 1.408(7) . ?
C5 H5 0.96 . ?
C6 C7 1.416(7) . ?
C6 H6 0.96 . ?
C7 C8 1.374(6) . ?
C7 H7 0.96 . ?
C8 C9 1.441(6) . ?
C9 C10 1.439(6) . ?
C11 C12 1.397(6) . ?
C11 C19 1.438(6) . ?
C12 C13 1.407(6) . ?
C12 H12 0.96 . ?
C13 C14 1.373(8) . ?
C13 H13 0.96 . ?
C14 C20 1.430(7) . ?
C14 H14 0.96 . ?
C15 C16 1.356(8) . ?
C15 C20 1.403(7) . ?
C15 H15 0.96 . ?
C16 C17 1.419(7) . ?
C16 H16 0.96 . ?
C17 C18 1.378(7) . ?
C17 H17 0.96 . ?
C18 C19 1.432(7) . ?
C19 C20 1.440(6) . ?
In2 O3 2.211(3) . ?
In2 O4 2.232(3) . ?
In2 O5 2.303(3) . ?
In2 Cl4 2.4050(12) . ?
In2 Cl2 2.4094(11) . ?
In2 Cl3 2.4385(13) . ?
O3 C09 1.436(6) . ?
O3 C012 1.466(5) . ?
C09 C010 1.456(8) . ?
C09 H09A 0.96 . ?
C09 H09B 0.96 . ?
C010 C011 1.504(8) . ?
C010 H01C 0.96 . ?
C010 H01D 0.96 . ?
C011 C012 1.513(7) . ?
C011 H01E 0.96 . ?
C011 H01F 0.96 . ?
C012 H01G 0.96 . ?
C012 H01H 0.96 . ?
O4 C016 1.439(6) . ?
O4 C013 1.445(5) . ?
C013 C014 1.501(7) . ?
C013 H01I 0.96 . ?
C013 H01J 0.96 . ?
C014 C015 1.522(8) . ?
C014 H01K 0.96 . ?
C014 H01L 0.96 . ?
C015 C016 1.513(7) . ?
C015 H01M 0.96 . ?
C015 H01N 0.96 . ?
C016 H01O 0.96 . ?
C016 H01P 0.96 . ?
O5 C017 1.447(6) . ?
O5 C020 1.450(6) . ?
C017 C018 1.480(10) . ?
C017 H01Q 0.96 . ?
C017 H01R 0.96 . ?
C018 C019 1.506(10) . ?
C018 H01S 0.96 . ?
C018 H01T 0.96 . ?
C019 C020 1.497(8) . ?
C019 H01U 0.96 . ?
C019 H01V 0.96 . ?
C020 H02C 0.96 . ?
C020 H02D 0.96 . ?
