#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007593.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_7007593
loop_
_publ_author_name
'Argent, Stephen P.'
'Adams, Harry'
'Riis-Johannessen, Thomas'
'Jeffery, John C.'
'Harding, Lindsay P.'
'Clegg, William'
'Harrington, Ross W.'
'Ward, Michael D.'
_publ_section_title
;
 Complexes of Ag(I), Hg(I) and Hg(II) with multidentate
 pyrazolyl-pyridine ligands: From mononuclear complexes to coordination
 polymers via helicates, a mesocate, a cage and a catenate.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4996
_journal_page_last               5013
_journal_paper_doi               10.1039/b607541j
_journal_year                    2006
_chemical_formula_moiety         'C86 H70 Hg3 N22, 6(C2 H3 N), 6(Cl O4)'
_chemical_formula_sum            'C98 H88 Cl6 Hg3 N28 O24'
_chemical_formula_weight         2856.43
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2863(3)
_cell_length_b                   25.3101(4)
_cell_length_c                   22.8779(4)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.361
_cell_measurement_theta_min      4.616
_cell_volume                     10567.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            197417
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.587
_exptl_absorpt_correction_T_max  0.5462
_exptl_absorpt_correction_T_min  0.3399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.246
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         18231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0255
_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)+(0.0364P)²+59.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                14761
_reflns_number_total             18231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607541j.txt
_cod_data_source_block           imw546
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007593
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_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 0.695407(10) 0.419330(7) 0.886611(8) 0.02269(5) Uani 1 1 d . . .
Hg2 Hg 0.342146(9) 0.322629(6) 0.701261(7) 0.01671(5) Uani 1 1 d . . .
Hg3 Hg -0.004517(10) 0.332390(7) 0.497349(9) 0.02544(5) Uani 1 1 d . . .
N11A N 0.7348(2) 0.35852(15) 0.94706(17) 0.0249(9) Uani 1 1 d . . .
C12A C 0.7405(2) 0.30816(18) 0.9267(2) 0.0214(10) Uani 1 1 d . . .
C13A C 0.7661(3) 0.26763(19) 0.9632(2) 0.0301(12) Uani 1 1 d . . .
H13A H 0.7701 0.2327 0.9487 0.036 Uiso 1 1 calc R . .
C14A C 0.7856(3) 0.2791(2) 1.0214(2) 0.0406(14) Uani 1 1 d . . .
H14A H 0.8032 0.2518 1.0471 0.049 Uiso 1 1 calc R . .
C15A C 0.7794(3) 0.3302(2) 1.0418(2) 0.0386(14) Uani 1 1 d . . .
H15A H 0.7928 0.3385 1.0815 0.046 Uiso 1 1 calc R . .
C16A C 0.7536(3) 0.3690(2) 1.0037(2) 0.0303(12) Uani 1 1 d . . .
H16A H 0.7490 0.4041 1.0177 0.036 Uiso 1 1 calc R . .
N21A N 0.7006(2) 0.33950(14) 0.83011(16) 0.0196(8) Uani 1 1 d . . .
N22A N 0.68517(19) 0.31918(14) 0.77634(15) 0.0181(8) Uani 1 1 d . . .
C23A C 0.6944(2) 0.26647(18) 0.7763(2) 0.0249(10) Uani 1 1 d . . .
H23A H 0.6872 0.2438 0.7434 0.030 Uiso 1 1 calc R . .
C24A C 0.7160(3) 0.25138(17) 0.8321(2) 0.0245(10) Uani 1 1 d . . .
H24A H 0.7265 0.2167 0.8460 0.029 Uiso 1 1 calc R . .
C25A C 0.7194(2) 0.29868(17) 0.86426(19) 0.0198(10) Uani 1 1 d . . .
C31A C 0.6637(2) 0.35502(18) 0.72903(19) 0.0217(10) Uani 1 1 d . . .
H31A H 0.6593 0.3349 0.6919 0.026 Uiso 1 1 calc R . .
H31B H 0.7028 0.3817 0.7257 0.026 Uiso 1 1 calc R . .
C32A C 0.5919(2) 0.38315(17) 0.73722(18) 0.0173(9) Uani 1 1 d . . .
C33A C 0.5737(2) 0.42672(17) 0.70212(19) 0.0199(10) Uani 1 1 d . . .
H33A H 0.6069 0.4386 0.6746 0.024 Uiso 1 1 calc R . .
C34A C 0.5080(2) 0.45285(17) 0.70679(18) 0.0181(9) Uani 1 1 d . . .
H34A H 0.4956 0.4817 0.6816 0.022 Uiso 1 1 calc R . .
C35A C 0.4598(2) 0.43713(16) 0.74815(18) 0.0160(9) Uani 1 1 d . . .
C36A C 0.4784(2) 0.39441(17) 0.78395(19) 0.0183(9) Uani 1 1 d . . .
H36A H 0.4462 0.3835 0.8126 0.022 Uiso 1 1 calc R . .
C37A C 0.5439(2) 0.36730(17) 0.77826(18) 0.0177(9) Uani 1 1 d . . .
H37A H 0.5557 0.3378 0.8027 0.021 Uiso 1 1 calc R . .
C38A C 0.3903(2) 0.46830(16) 0.7531(2) 0.0187(9) Uani 1 1 d . . .
H38A H 0.4024 0.5019 0.7736 0.022 Uiso 1 1 calc R . .
H38B H 0.3697 0.4771 0.7133 0.022 Uiso 1 1 calc R . .
N41A N 0.30792(19) 0.39402(14) 0.76383(15) 0.0175(8) Uani 1 1 d . . .
N42A N 0.33495(19) 0.44071(14) 0.78428(16) 0.0183(8) Uani 1 1 d . . .
C43A C 0.3025(2) 0.45568(18) 0.8333(2) 0.0223(10) Uani 1 1 d . . .
H43A H 0.3128 0.4869 0.8554 0.027 Uiso 1 1 calc R . .
C44A C 0.2524(3) 0.41789(18) 0.8453(2) 0.0237(10) Uani 1 1 d . . .
H44A H 0.2211 0.4172 0.8769 0.028 Uiso 1 1 calc R . .
C45A C 0.2572(2) 0.38028(16) 0.80067(18) 0.0159(9) Uani 1 1 d . . .
N51A N 0.24394(18) 0.29681(13) 0.75064(15) 0.0157(8) Uani 1 1 d . . .
C52A C 0.2176(2) 0.33039(17) 0.79044(18) 0.0167(9) Uani 1 1 d . . .
C53A C 0.1559(2) 0.31789(18) 0.8204(2) 0.0210(10) Uani 1 1 d . . .
H53A H 0.1377 0.3418 0.8479 0.025 Uiso 1 1 calc R . .
C54A C 0.1219(2) 0.27010(18) 0.80919(19) 0.0218(10) Uani 1 1 d . . .
H54A H 0.0796 0.2609 0.8290 0.026 Uiso 1 1 calc R . .
C55A C 0.1491(2) 0.23561(18) 0.76936(19) 0.0216(10) Uani 1 1 d . . .
H55A H 0.1267 0.2022 0.7624 0.026 Uiso 1 1 calc R . .
C56A C 0.2100(2) 0.25040(17) 0.73936(19) 0.0176(9) Uani 1 1 d . . .
N61A N 0.28721(19) 0.23474(14) 0.65754(15) 0.0174(8) Uani 1 1 d . . .
N62A N 0.3010(2) 0.19347(14) 0.62285(16) 0.0210(8) Uani 1 1 d . . .
C63A C 0.2629(3) 0.14995(18) 0.6367(2) 0.0250(11) Uani 1 1 d . . .
H63A H 0.2644 0.1165 0.6181 0.030 Uiso 1 1 calc R . .
C64A C 0.2223(3) 0.16280(18) 0.6823(2) 0.0248(11) Uani 1 1 d . . .
H64A H 0.1897 0.1407 0.7018 0.030 Uiso 1 1 calc R . .
C65A C 0.2391(2) 0.21633(17) 0.69427(18) 0.0177(9) Uani 1 1 d . . .
C71A C 0.3443(2) 0.20059(18) 0.57145(19) 0.0216(10) Uani 1 1 d . . .
H71A H 0.3560 0.1656 0.5551 0.026 Uiso 1 1 calc R . .
H71B H 0.3910 0.2184 0.5835 0.026 Uiso 1 1 calc R . .
C72A C 0.3029(2) 0.23312(17) 0.52509(19) 0.0188(9) Uani 1 1 d . . .
C73A C 0.3321(2) 0.28047(17) 0.50585(19) 0.0209(10) Uani 1 1 d . . .
H73A H 0.3794 0.2913 0.5206 0.025 Uiso 1 1 calc R . .
C74A C 0.2926(3) 0.31184(17) 0.46535(19) 0.0219(10) Uani 1 1 d . . .
H74A H 0.3133 0.3439 0.4526 0.026 Uiso 1 1 calc R . .
C75A C 0.2234(3) 0.29683(17) 0.44337(19) 0.0209(10) Uani 1 1 d . . .
C76A C 0.1951(3) 0.24874(18) 0.46092(19) 0.0218(10) Uani 1 1 d . . .
H76A H 0.1483 0.2375 0.4453 0.026 Uiso 1 1 calc R . .
C77A C 0.2346(3) 0.21712(18) 0.50108(19) 0.0219(10) Uani 1 1 d . . .
H77A H 0.2148 0.1842 0.5123 0.026 Uiso 1 1 calc R . .
C78A C 0.1791(3) 0.33303(18) 0.4020(2) 0.0246(10) Uani 1 1 d . . .
H78A H 0.2083 0.3424 0.3686 0.030 Uiso 1 1 calc R . .
H78B H 0.1343 0.3145 0.3865 0.030 Uiso 1 1 calc R . .
N81A N 0.10386(19) 0.38010(14) 0.46910(15) 0.0183(8) Uani 1 1 d . . .
N82A N 0.1587(2) 0.38125(14) 0.43257(15) 0.0208(8) Uani 1 1 d . . .
C83A C 0.1942(3) 0.42822(18) 0.4350(2) 0.0243(10) Uani 1 1 d . . .
H83A H 0.2348 0.4378 0.4134 0.029 Uiso 1 1 calc R . .
C84A C 0.1606(2) 0.45929(17) 0.47429(19) 0.0210(10) Uani 1 1 d . . .
H84A H 0.1727 0.4945 0.4854 0.025 Uiso 1 1 calc R . .
C85A C 0.1046(2) 0.42772(16) 0.49447(18) 0.0174(9) Uani 1 1 d . . .
N91A N -0.00392(19) 0.40578(14) 0.54517(16) 0.0177(8) Uani 1 1 d . . .
C92A C 0.0505(2) 0.44070(16) 0.53689(19) 0.0166(9) Uani 1 1 d . . .
C93A C 0.0543(2) 0.48794(17) 0.56797(19) 0.0184(9) Uani 1 1 d . . .
H93A H 0.0929 0.5122 0.5623 0.022 Uiso 1 1 calc R . .
C94A C 0.0022(2) 0.49968(18) 0.6070(2) 0.0221(10) Uani 1 1 d . . .
H94A H 0.0045 0.5318 0.6286 0.027 Uiso 1 1 calc R . .
C95A C -0.0533(2) 0.46377(18) 0.6141(2) 0.0233(10) Uani 1 1 d . . .
H95A H -0.0904 0.4713 0.6402 0.028 Uiso 1 1 calc R . .
C96A C -0.0548(2) 0.41702(18) 0.5832(2) 0.0232(10) Uani 1 1 d . . .
H96A H -0.0927 0.3922 0.5889 0.028 Uiso 1 1 calc R . .
N11B N 0.6640(2) 0.48478(14) 0.83059(16) 0.0209(8) Uani 1 1 d . . .
C12B C 0.6013(2) 0.51124(16) 0.83874(19) 0.0186(10) Uani 1 1 d . . .
C13B C 0.5835(3) 0.55594(18) 0.8061(2) 0.0241(10) Uani 1 1 d . . .
H13B H 0.5397 0.5747 0.8123 0.029 Uiso 1 1 calc R . .
C14B C 0.6294(3) 0.57320(19) 0.7645(2) 0.0272(11) Uani 1 1 d . . .
H14B H 0.6179 0.6042 0.7425 0.033 Uiso 1 1 calc R . .
C15B C 0.6922(3) 0.54497(19) 0.7552(2) 0.0283(11) Uani 1 1 d . . .
H15B H 0.7240 0.5556 0.7261 0.034 Uiso 1 1 calc R . .
C16B C 0.7075(3) 0.50123(19) 0.7891(2) 0.0279(11) Uani 1 1 d . . .
H16B H 0.7507 0.4817 0.7830 0.033 Uiso 1 1 calc R . .
N21B N 0.5718(2) 0.44771(14) 0.91374(16) 0.0195(8) Uani 1 1 d . . .
N22B N 0.5166(2) 0.44020(14) 0.94947(16) 0.0219(8) Uani 1 1 d . . .
C23B C 0.4639(3) 0.47733(18) 0.9406(2) 0.0242(10) Uani 1 1 d . . .
H23B H 0.4197 0.4798 0.9602 0.029 Uiso 1 1 calc R . .
C24B C 0.4859(2) 0.51066(18) 0.8980(2) 0.0231(10) Uani 1 1 d . . .
H24B H 0.4607 0.5408 0.8824 0.028 Uiso 1 1 calc R . .
C25B C 0.5536(2) 0.49095(16) 0.88236(19) 0.0183(9) Uani 1 1 d . . .
C31B C 0.5145(3) 0.39334(18) 0.9869(2) 0.0272(11) Uani 1 1 d . . .
H31C H 0.4849 0.4009 1.0206 0.033 Uiso 1 1 calc R . .
H31D H 0.5649 0.3844 1.0022 0.033 Uiso 1 1 calc R . .
C32B C 0.4819(3) 0.34694(18) 0.95289(19) 0.0219(10) Uani 1 1 d . . .
C33B C 0.5240(3) 0.30283(18) 0.9406(2) 0.0270(11) Uani 1 1 d . . .
H33B H 0.5734 0.3004 0.9559 0.032 Uiso 1 1 calc R . .
C34B C 0.4934(3) 0.26235(19) 0.9061(2) 0.0271(11) Uani 1 1 d . . .
H34B H 0.5222 0.2324 0.8978 0.033 Uiso 1 1 calc R . .
C35B C 0.4212(2) 0.26516(17) 0.88343(19) 0.0200(10) Uani 1 1 d . . .
C36B C 0.3789(2) 0.30820(18) 0.89747(19) 0.0210(10) Uani 1 1 d . . .
H36B H 0.3290 0.3100 0.8832 0.025 Uiso 1 1 calc R . .
C37B C 0.4087(2) 0.34870(18) 0.93216(19) 0.0219(10) Uani 1 1 d . . .
H37B H 0.3791 0.3778 0.9418 0.026 Uiso 1 1 calc R . .
C38B C 0.3899(2) 0.22268(17) 0.84268(19) 0.0208(10) Uani 1 1 d . . .
H38C H 0.3903 0.1885 0.8637 0.025 Uiso 1 1 calc R . .
H38D H 0.3384 0.2314 0.8305 0.025 Uiso 1 1 calc R . .
N41B N 0.42998(19) 0.25637(13) 0.74992(15) 0.0170(8) Uani 1 1 d . . .
N42B N 0.43209(19) 0.21783(14) 0.79085(15) 0.0182(8) Uani 1 1 d . . .
C43B C 0.4854(3) 0.18255(18) 0.7820(2) 0.0245(10) Uani 1 1 d . . .
H43B H 0.4979 0.1528 0.8059 0.029 Uiso 1 1 calc R . .
C44B C 0.5181(3) 0.19728(18) 0.7327(2) 0.0249(11) Uani 1 1 d . . .
H44B H 0.5571 0.1799 0.7150 0.030 Uiso 1 1 calc R . .
C45B C 0.4818(2) 0.24352(17) 0.71378(19) 0.0185(9) Uani 1 1 d . . .
N51B N 0.44648(19) 0.31685(14) 0.65156(15) 0.0163(8) Uani 1 1 d . . .
C52B C 0.4942(2) 0.27710(16) 0.66299(18) 0.0170(9) Uani 1 1 d . . .
C53B C 0.5526(2) 0.26877(18) 0.6278(2) 0.0232(10) Uani 1 1 d . . .
H53B H 0.5860 0.2405 0.6358 0.028 Uiso 1 1 calc R . .
C54B C 0.5614(2) 0.30244(19) 0.5807(2) 0.0241(10) Uani 1 1 d . . .
H54B H 0.6004 0.2969 0.5559 0.029 Uiso 1 1 calc R . .
C55B C 0.5133(2) 0.34389(19) 0.57016(19) 0.0227(10) Uani 1 1 d . . .
H55B H 0.5193 0.3676 0.5386 0.027 Uiso 1 1 calc R . .
C56B C 0.4558(2) 0.35023(17) 0.60678(18) 0.0181(9) Uani 1 1 d . . .
N61B N 0.33830(19) 0.38702(14) 0.62575(15) 0.0183(8) Uani 1 1 d . . .
N62B N 0.2959(2) 0.42833(14) 0.60847(16) 0.0207(8) Uani 1 1 d . . .
C63B C 0.3300(3) 0.45904(19) 0.5703(2) 0.0267(11) Uani 1 1 d . . .
H63B H 0.3111 0.4905 0.5525 0.032 Uiso 1 1 calc R . .
C64B C 0.3973(3) 0.43660(19) 0.5617(2) 0.0261(11) Uani 1 1 d . . .
H64B H 0.4336 0.4489 0.5370 0.031 Uiso 1 1 calc R . .
C65B C 0.4000(2) 0.39151(17) 0.59755(18) 0.0175(9) Uani 1 1 d . . .
C71B C 0.2254(2) 0.43756(17) 0.6333(2) 0.0217(10) Uani 1 1 d . . .
H71C H 0.1990 0.4654 0.6101 0.026 Uiso 1 1 calc R . .
H71D H 0.2344 0.4509 0.6737 0.026 Uiso 1 1 calc R . .
C72B C 0.1770(2) 0.38908(17) 0.63455(19) 0.0192(10) Uani 1 1 d . . .
C73B C 0.1208(2) 0.38874(18) 0.6734(2) 0.0232(10) Uani 1 1 d . . .
H73B H 0.1151 0.4178 0.6989 0.028 Uiso 1 1 calc R . .
C74B C 0.0735(2) 0.34635(18) 0.6746(2) 0.0229(10) Uani 1 1 d . . .
H74B H 0.0346 0.3471 0.7002 0.028 Uiso 1 1 calc R . .
C75B C 0.0818(2) 0.30269(18) 0.63904(19) 0.0206(10) Uani 1 1 d . . .
C76B C 0.1380(2) 0.30302(18) 0.60110(19) 0.0221(10) Uani 1 1 d . . .
H76B H 0.1449 0.2732 0.5768 0.026 Uiso 1 1 calc R . .
C77B C 0.1844(2) 0.34603(17) 0.59794(19) 0.0190(10) Uani 1 1 d . . .
H77B H 0.2214 0.3460 0.5706 0.023 Uiso 1 1 calc R . .
C78B C 0.0311(3) 0.2556(2) 0.6443(2) 0.0279(11) Uani 1 1 d . . .
H78C H 0.0525 0.2316 0.6750 0.034 Uiso 1 1 calc R . .
H78D H -0.0165 0.2683 0.6572 0.034 Uiso 1 1 calc R . .
N81B N -0.0019(2) 0.24917(14) 0.53854(17) 0.0226(9) Uani 1 1 d . . .
N82B N 0.0182(2) 0.22581(15) 0.59003(18) 0.0299(10) Uani 1 1 d . . .
C83B C 0.0171(4) 0.1730(2) 0.5841(3) 0.061(2) Uani 1 1 d . . .
H83B H 0.0293 0.1480 0.6141 0.073 Uiso 1 1 calc R . .
C84B C -0.0048(4) 0.1614(2) 0.5272(3) 0.067(2) Uani 1 1 d . . .
H84B H -0.0114 0.1275 0.5100 0.080 Uiso 1 1 calc R . .
C85B C -0.0152(3) 0.21044(19) 0.5000(2) 0.0323(12) Uani 1 1 d . . .
N91B N -0.0313(2) 0.27570(14) 0.42403(17) 0.0222(8) Uani 1 1 d . . .
C92B C -0.0378(3) 0.22402(18) 0.4394(2) 0.0272(11) Uani 1 1 d . . .
C93B C -0.0637(3) 0.1864(2) 0.3991(2) 0.0367(13) Uani 1 1 d . . .
H93B H -0.0671 0.1503 0.4099 0.044 Uiso 1 1 calc R . .
C94B C -0.0845(3) 0.2029(2) 0.3427(2) 0.0337(12) Uani 1 1 d . . .
H94B H -0.1043 0.1782 0.3147 0.040 Uiso 1 1 calc R . .
C95B C -0.0766(3) 0.2546(2) 0.3272(2) 0.0293(11) Uani 1 1 d . . .
H95B H -0.0892 0.2658 0.2882 0.035 Uiso 1 1 calc R . .
C96B C -0.0499(3) 0.29032(19) 0.3691(2) 0.0285(11) Uani 1 1 d . . .
H96B H -0.0446 0.3263 0.3584 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.05514(6) 0.40826(4) 0.25960(5) 0.0260(2) Uani 1 1 d . . .
O11 O 0.0535(4) 0.3859(2) 0.3160(2) 0.0907(19) Uani 1 1 d . . .
O12 O 0.0002(2) 0.44851(14) 0.25453(18) 0.0461(10) Uani 1 1 d . . .
O13 O 0.0404(2) 0.36791(18) 0.2177(2) 0.0652(14) Uani 1 1 d . . .
O14 O 0.1254(3) 0.4297(2) 0.2538(3) 0.110(3) Uani 1 1 d . . .
Cl2 Cl 0.17026(6) 0.70936(4) 0.33527(5) 0.0240(2) Uani 1 1 d . . .
O21 O 0.1276(2) 0.69107(15) 0.38209(16) 0.0411(9) Uani 1 1 d . . .
O22 O 0.14456(19) 0.76082(13) 0.31749(16) 0.0358(9) Uani 1 1 d . . .
O23 O 0.1624(2) 0.67399(16) 0.28630(18) 0.0509(11) Uani 1 1 d . . .
O24 O 0.24577(18) 0.71175(14) 0.35641(15) 0.0333(8) Uani 1 1 d . . .
Cl3 Cl 0.41634(6) 0.42738(4) 0.39828(5) 0.0244(2) Uani 1 1 d . . .
O31 O 0.4066(3) 0.47813(14) 0.42410(17) 0.0555(12) Uani 1 1 d . . .
O32 O 0.34702(18) 0.40835(15) 0.37196(15) 0.0352(9) Uani 1 1 d . . .
O33 O 0.46744(18) 0.43097(13) 0.35336(14) 0.0309(8) Uani 1 1 d . . .
O34 O 0.44260(19) 0.38983(13) 0.44178(15) 0.0339(8) Uani 1 1 d . . .
Cl4 Cl 0.65453(6) 0.11906(4) 0.65414(5) 0.0216(2) Uani 1 1 d . . .
O41 O 0.61463(19) 0.09027(13) 0.69649(15) 0.0323(8) Uani 1 1 d . . .
O42 O 0.6049(2) 0.13485(15) 0.60662(16) 0.0460(10) Uani 1 1 d . . .
O43 O 0.7111(2) 0.08582(13) 0.63324(16) 0.0380(9) Uani 1 1 d . . .
O44 O 0.68635(18) 0.16522(13) 0.68154(16) 0.0334(8) Uani 1 1 d . . .
Cl5 Cl 0.72843(6) 0.53955(4) 0.98634(5) 0.0223(2) Uani 1 1 d . . .
O51 O 0.66219(19) 0.56664(14) 0.96651(16) 0.0359(9) Uani 1 1 d . . .
O52 O 0.7130(2) 0.50412(15) 1.03341(17) 0.0452(10) Uani 1 1 d . . .
O53 O 0.7829(2) 0.57665(15) 1.00712(17) 0.0466(10) Uani 1 1 d . . .
O54 O 0.7552(2) 0.51007(16) 0.93889(16) 0.0437(10) Uani 1 1 d . . .
Cl6 Cl 0.83445(6) 0.38348(4) 0.43458(5) 0.0192(2) Uani 1 1 d . . .
O61 O 0.79480(17) 0.43173(12) 0.44457(14) 0.0244(7) Uani 1 1 d . . .
O62 O 0.84085(17) 0.35263(12) 0.48771(14) 0.0265(7) Uani 1 1 d . . .
O63 O 0.90744(16) 0.39648(12) 0.41789(14) 0.0237(7) Uani 1 1 d . . .
O64 O 0.79704(17) 0.35342(12) 0.38879(14) 0.0253(7) Uani 1 1 d . . .
N11 N 0.0622(3) 0.4287(3) 0.8773(4) 0.086(2) Uani 1 1 d . . .
C12 C 0.0878(4) 0.4701(3) 0.8756(3) 0.0581(18) Uani 1 1 d . . .
C13 C 0.1198(3) 0.5239(3) 0.8744(3) 0.0576(18) Uani 1 1 d . . .
H13C H 0.1190 0.5399 0.9134 0.086 Uiso 1 1 calc R . .
H13D H 0.0911 0.5457 0.8459 0.086 Uiso 1 1 calc R . .
H13E H 0.1706 0.5217 0.8631 0.086 Uiso 1 1 calc R . .
N21 N 0.2151(4) 0.5322(2) 0.7282(2) 0.0710(19) Uani 1 1 d . . .
C22 C 0.1900(3) 0.5718(2) 0.7374(2) 0.0404(14) Uani 1 1 d . . .
C23 C 0.1602(3) 0.6236(2) 0.7491(2) 0.0335(12) Uani 1 1 d . . .
H23C H 0.1819 0.6368 0.7866 0.050 Uiso 1 1 calc R . .
H23D H 0.1069 0.6210 0.7511 0.050 Uiso 1 1 calc R . .
H23E H 0.1716 0.6480 0.7177 0.050 Uiso 1 1 calc R . .
N31 N 0.6258(3) 0.3430(2) 0.4472(2) 0.0495(13) Uani 1 1 d . . .
C32 C 0.6317(3) 0.3683(2) 0.4070(3) 0.0358(13) Uani 1 1 d . . .
C33 C 0.6397(3) 0.4005(2) 0.3545(3) 0.0449(15) Uani 1 1 d . . .
H33C H 0.6843 0.4219 0.3597 0.067 Uiso 1 1 calc R . .
H33D H 0.5971 0.4237 0.3482 0.067 Uiso 1 1 calc R . .
H33E H 0.6431 0.3773 0.3205 0.067 Uiso 1 1 calc R . .
N41 N 0.7743(2) 0.45679(19) 0.6586(2) 0.0420(12) Uani 1 1 d . . .
C42 C 0.7447(3) 0.4364(2) 0.6197(3) 0.0322(12) Uani 1 1 d . . .
C43 C 0.7061(3) 0.4095(2) 0.5707(2) 0.0410(14) Uani 1 1 d . . .
H43C H 0.7049 0.3715 0.5785 0.061 Uiso 1 1 calc R . .
H43D H 0.7316 0.4160 0.5349 0.061 Uiso 1 1 calc R . .
H43E H 0.6559 0.4230 0.5656 0.061 Uiso 1 1 calc R . .
N51 N 0.8361(3) 0.42559(18) 0.8445(2) 0.0425(12) Uani 1 1 d . . .
C52 C 0.8792(3) 0.4268(2) 0.8090(2) 0.0341(12) Uani 1 1 d . . .
C53 C 0.9325(4) 0.4289(2) 0.7651(3) 0.0471(15) Uani 1 1 d . . .
H53C H 0.9374 0.4654 0.7516 0.071 Uiso 1 1 calc R . .
H53D H 0.9163 0.4064 0.7319 0.071 Uiso 1 1 calc R . .
H53E H 0.9800 0.4164 0.7819 0.071 Uiso 1 1 calc R . .
N61 N 0.9198(3) 0.0490(2) 0.4842(3) 0.0672(17) Uani 1 1 d . . .
C62 C 0.9196(3) 0.0121(3) 0.4547(3) 0.0487(16) Uani 1 1 d . . .
C63 C 0.9191(3) -0.0341(2) 0.4183(3) 0.0497(16) Uani 1 1 d . . .
H63C H 0.8873 -0.0610 0.4342 0.075 Uiso 1 1 calc R . .
H63D H 0.9690 -0.0480 0.4174 0.075 Uiso 1 1 calc R . .
H63E H 0.9006 -0.0248 0.3785 0.075 Uiso 1 1 calc 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'
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'
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
N11B Hg1 N11A 174.46(15) . . ?
N11B Hg1 N21A 110.19(13) . . ?
N11A Hg1 N21A 73.91(13) . . ?
N11B Hg1 N21B 73.34(13) . . ?
N11A Hg1 N21B 108.52(13) . . ?
N21A Hg1 N21B 116.35(12) . . ?
N51A Hg2 N51B 159.61(12) . . ?
N51A Hg2 N61B 124.77(12) . . ?
N51B Hg2 N61B 70.68(12) . . ?
N51A Hg2 N41A 71.23(12) . . ?
N51B Hg2 N41A 126.80(12) . . ?
N61B Hg2 N41A 85.45(12) . . ?
N51A Hg2 N41B 95.17(11) . . ?
N51B Hg2 N41B 69.52(12) . . ?
N61B Hg2 N41B 139.83(12) . . ?
N41A Hg2 N41B 114.62(11) . . ?
N51A Hg2 N61A 69.48(12) . . ?
N51B Hg2 N61A 93.89(11) . . ?
N61B Hg2 N61A 108.24(11) . . ?
N41A Hg2 N61A 139.18(11) . . ?
N41B Hg2 N61A 79.76(11) . . ?
N91A Hg3 N91B 157.94(13) . . ?
N91A Hg3 N81B 125.46(13) . . ?
N91B Hg3 N81B 73.66(13) . . ?
N91A Hg3 N81A 74.34(13) . . ?
N91B Hg3 N81A 105.15(13) . . ?
N81B Hg3 N81A 124.30(12) . . ?
C16A N11A C12A 119.5(4) . . ?
C16A N11A Hg1 122.0(3) . . ?
C12A N11A Hg1 118.4(3) . . ?
N11A C12A C13A 121.0(4) . . ?
N11A C12A C25A 117.5(4) . . ?
C13A C12A C25A 121.5(4) . . ?
C14A C13A C12A 118.8(5) . . ?
C15A C14A C13A 119.9(5) . . ?
C16A C15A C14A 119.1(5) . . ?
N11A C16A C15A 121.7(5) . . ?
C25A N21A N22A 105.8(3) . . ?
C25A N21A Hg1 110.8(3) . . ?
N22A N21A Hg1 143.1(3) . . ?
C23A N22A N21A 111.1(4) . . ?
C23A N22A C31A 130.5(4) . . ?
N21A N22A C31A 118.4(3) . . ?
N22A C23A C24A 107.8(4) . . ?
C23A C24A C25A 104.6(4) . . ?
N21A C25A C24A 110.7(4) . . ?
N21A C25A C12A 119.0(4) . . ?
C24A C25A C12A 130.2(4) . . ?
N22A C31A C32A 113.5(4) . . ?
C37A C32A C33A 118.8(4) . . ?
C37A C32A C31A 122.6(4) . . ?
C33A C32A C31A 118.6(4) . . ?
C34A C33A C32A 120.8(4) . . ?
C33A C34A C35A 120.5(4) . . ?
C36A C35A C34A 118.9(4) . . ?
C36A C35A C38A 122.7(4) . . ?
C34A C35A C38A 118.4(4) . . ?
C35A C36A C37A 120.6(4) . . ?
C32A C37A C36A 120.4(4) . . ?
N42A C38A C35A 113.7(3) . . ?
C45A N41A N42A 105.2(3) . . ?
C45A N41A Hg2 113.3(3) . . ?
N42A N41A Hg2 139.2(3) . . ?
N41A N42A C43A 111.1(4) . . ?
N41A N42A C38A 120.1(3) . . ?
C43A N42A C38A 128.8(4) . . ?
N42A C43A C44A 107.8(4) . . ?
C43A C44A C45A 104.8(4) . . ?
N41A C45A C44A 111.1(4) . . ?
N41A C45A C52A 118.6(4) . . ?
C44A C45A C52A 130.3(4) . . ?
C56A N51A C52A 119.8(4) . . ?
C56A N51A Hg2 121.6(3) . . ?
C52A N51A Hg2 118.6(3) . . ?
N51A C52A C53A 121.4(4) . . ?
N51A C52A C45A 117.0(4) . . ?
C53A C52A C45A 121.6(4) . . ?
C54A C53A C52A 118.6(4) . . ?
C53A C54A C55A 120.1(4) . . ?
C54A C55A C56A 119.2(4) . . ?
N51A C56A C55A 120.8(4) . . ?
N51A C56A C65A 117.7(4) . . ?
C55A C56A C65A 121.5(4) . . ?
C65A N61A N62A 104.8(3) . . ?
C65A N61A Hg2 108.0(3) . . ?
N62A N61A Hg2 143.6(3) . . ?
N61A N62A C63A 112.1(4) . . ?
N61A N62A C71A 120.5(4) . . ?
C63A N62A C71A 126.8(4) . . ?
N62A C63A C64A 107.5(4) . . ?
C63A C64A C65A 104.9(4) . . ?
N61A C65A C64A 110.8(4) . . ?
N61A C65A C56A 121.2(4) . . ?
C64A C65A C56A 128.0(4) . . ?
N62A C71A C72A 110.9(4) . . ?
C77A C72A C73A 118.5(4) . . ?
C77A C72A C71A 121.1(4) . . ?
C73A C72A C71A 120.4(4) . . ?
C74A C73A C72A 120.6(4) . . ?
C75A C74A C73A 120.7(4) . . ?
C74A C75A C76A 118.9(4) . . ?
C74A C75A C78A 120.1(4) . . ?
C76A C75A C78A 121.0(4) . . ?
C77A C76A C75A 120.5(4) . . ?
C76A C77A C72A 120.7(4) . . ?
N82A C78A C75A 110.4(4) . . ?
C85A N81A N82A 105.2(3) . . ?
C85A N81A Hg3 108.5(3) . . ?
N82A N81A Hg3 145.5(3) . . ?
N81A N82A C83A 111.6(4) . . ?
N81A N82A C78A 120.0(4) . . ?
C83A N82A C78A 127.9(4) . . ?
N82A C83A C84A 107.3(4) . . ?
C83A C84A C85A 104.9(4) . . ?
N81A C85A C84A 111.0(4) . . ?
N81A C85A C92A 120.0(4) . . ?
C84A C85A C92A 129.0(4) . . ?
C96A N91A C92A 119.9(4) . . ?
C96A N91A Hg3 122.0(3) . . ?
C92A N91A Hg3 118.2(3) . . ?
N91A C92A C93A 120.2(4) . . ?
N91A C92A C85A 118.6(4) . . ?
C93A C92A C85A 121.1(4) . . ?
C94A C93A C92A 120.2(4) . . ?
C93A C94A C95A 118.5(4) . . ?
C96A C95A C94A 119.8(4) . . ?
N91A C96A C95A 121.4(4) . . ?
C16B N11B C12B 119.3(4) . . ?
C16B N11B Hg1 120.8(3) . . ?
C12B N11B Hg1 119.8(3) . . ?
N11B C12B C13B 120.2(4) . . ?
N11B C12B C25B 118.0(4) . . ?
C13B C12B C25B 121.8(4) . . ?
C14B C13B C12B 120.0(4) . . ?
C13B C14B C15B 119.4(4) . . ?
C16B C15B C14B 118.2(5) . . ?
N11B C16B C15B 122.8(5) . . ?
C25B N21B N22B 105.6(3) . . ?
C25B N21B Hg1 107.5(3) . . ?
N22B N21B Hg1 146.6(3) . . ?
N21B N22B C23B 111.3(4) . . ?
N21B N22B C31B 121.0(4) . . ?
C23B N22B C31B 127.3(4) . . ?
N22B C23B C24B 107.2(4) . . ?
C23B C24B C25B 105.5(4) . . ?
N21B C25B C24B 110.3(4) . . ?
N21B C25B C12B 121.0(4) . . ?
C24B C25B C12B 128.7(4) . . ?
N22B C31B C32B 110.7(4) . . ?
C37B C32B C33B 119.2(4) . . ?
C37B C32B C31B 119.4(4) . . ?
C33B C32B C31B 121.4(4) . . ?
C34B C33B C32B 119.8(4) . . ?
C35B C34B C33B 120.9(4) . . ?
C36B C35B C34B 119.1(4) . . ?
C36B C35B C38B 120.4(4) . . ?
C34B C35B C38B 120.5(4) . . ?
C35B C36B C37B 120.5(4) . . ?
C36B C37B C32B 120.5(4) . . ?
N42B C38B C35B 111.2(4) . . ?
C45B N41B N42B 105.2(3) . . ?
C45B N41B Hg2 110.1(3) . . ?
N42B N41B Hg2 140.6(3) . . ?
C43B N42B N41B 111.4(4) . . ?
C43B N42B C38B 127.0(4) . . ?
N41B N42B C38B 120.6(3) . . ?
N42B C43B C44B 107.6(4) . . ?
C43B C44B C45B 105.1(4) . . ?
N41B C45B C44B 110.7(4) . . ?
N41B C45B C52B 120.0(4) . . ?
C44B C45B C52B 129.3(4) . . ?
C56B N51B C52B 120.3(4) . . ?
C56B N51B Hg2 119.2(3) . . ?
C52B N51B Hg2 120.2(3) . . ?
N51B C52B C53B 120.8(4) . . ?
N51B C52B C45B 117.0(4) . . ?
C53B C52B C45B 122.2(4) . . ?
C54B C53B C52B 119.0(4) . . ?
C55B C54B C53B 119.9(4) . . ?
C54B C55B C56B 118.6(4) . . ?
N51B C56B C55B 121.4(4) . . ?
N51B C56B C65B 115.8(4) . . ?
C55B C56B C65B 122.7(4) . . ?
C65B N61B N62B 106.2(3) . . ?
C65B N61B Hg2 115.0(3) . . ?
N62B N61B Hg2 137.5(3) . . ?
N61B N62B C63B 110.8(4) . . ?
N61B N62B C71B 121.1(3) . . ?
C63B N62B C71B 127.9(4) . . ?
N62B C63B C64B 107.9(4) . . ?
C63B C64B C65B 104.5(4) . . ?
N61B C65B C64B 110.5(4) . . ?
N61B C65B C56B 118.0(4) . . ?
C64B C65B C56B 131.4(4) . . ?
N62B C71B C72B 114.2(4) . . ?
C77B C72B C73B 118.8(4) . . ?
C77B C72B C71B 123.1(4) . . ?
C73B C72B C71B 118.1(4) . . ?
C74B C73B C72B 120.3(4) . . ?
C73B C74B C75B 121.1(4) . . ?
C74B C75B C76B 118.4(4) . . ?
C74B C75B C78B 119.2(4) . . ?
C76B C75B C78B 122.3(4) . . ?
C77B C76B C75B 121.2(4) . . ?
C76B C77B C72B 120.2(4) . . ?
N82B C78B C75B 113.8(4) . . ?
C85B N81B N82B 106.5(4) . . ?
C85B N81B Hg3 113.8(3) . . ?
N82B N81B Hg3 139.0(3) . . ?
C83B N82B N81B 110.3(4) . . ?
C83B N82B C78B 126.9(4) . . ?
N81B N82B C78B 122.5(4) . . ?
N82B C83B C84B 108.1(5) . . ?
C83B C84B C85B 104.9(5) . . ?
N81B C85B C84B 110.1(5) . . ?
N81B C85B C92B 119.0(4) . . ?
C84B C85B C92B 130.9(5) . . ?
C96B N91B C92B 119.2(4) . . ?
C96B N91B Hg3 124.0(3) . . ?
C92B N91B Hg3 116.2(3) . . ?
N91B C92B C93B 121.3(5) . . ?
N91B C92B C85B 116.5(4) . . ?
C93B C92B C85B 122.2(4) . . ?
C94B C93B C92B 118.3(5) . . ?
C95B C94B C93B 120.2(5) . . ?
C94B C95B C96B 119.0(5) . . ?
N91B C96B C95B 122.0(5) . . ?
O14 Cl1 O11 108.1(4) . . ?
O14 Cl1 O13 110.6(3) . . ?
O11 Cl1 O13 108.4(3) . . ?
O14 Cl1 O12 111.0(3) . . ?
O11 Cl1 O12 107.7(3) . . ?
O13 Cl1 O12 110.9(2) . . ?
O23 Cl2 O22 109.3(2) . . ?
O23 Cl2 O24 109.7(2) . . ?
O22 Cl2 O24 110.4(2) . . ?
O23 Cl2 O21 110.4(3) . . ?
O22 Cl2 O21 108.6(2) . . ?
O24 Cl2 O21 108.5(2) . . ?
O31 Cl3 O33 110.0(2) . . ?
O31 Cl3 O34 110.7(2) . . ?
O33 Cl3 O34 109.5(2) . . ?
O31 Cl3 O32 110.0(3) . . ?
O33 Cl3 O32 108.4(2) . . ?
O34 Cl3 O32 108.2(2) . . ?
O42 Cl4 O44 109.0(2) . . ?
O42 Cl4 O43 110.3(2) . . ?
O44 Cl4 O43 110.0(2) . . ?
O42 Cl4 O41 109.1(2) . . ?
O44 Cl4 O41 109.0(2) . . ?
O43 Cl4 O41 109.4(2) . . ?
O53 Cl5 O54 109.4(2) . . ?
O53 Cl5 O51 110.3(2) . . ?
O54 Cl5 O51 109.3(2) . . ?
O53 Cl5 O52 109.0(2) . . ?
O54 Cl5 O52 109.6(2) . . ?
O51 Cl5 O52 109.3(2) . . ?
O64 Cl6 O62 109.77(19) . . ?
O64 Cl6 O61 110.06(19) . . ?
O62 Cl6 O61 109.79(19) . . ?
O64 Cl6 O63 109.46(19) . . ?
O62 Cl6 O63 108.52(19) . . ?
O61 Cl6 O63 109.22(18) . . ?
N11 C12 C13 178.8(8) . . ?
N21 C22 C23 178.0(7) . . ?
N31 C32 C33 179.2(7) . . ?
N41 C42 C43 178.9(6) . . ?
N51 C52 C53 179.3(6) . . ?
N61 C62 C63 179.6(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 N11B 2.151(4) . ?
Hg1 N11A 2.162(4) . ?
Hg1 N21A 2.404(4) . ?
Hg1 N21B 2.488(4) . ?
Hg2 N51A 2.277(3) . ?
Hg2 N51B 2.286(3) . ?
Hg2 N61B 2.373(3) . ?
Hg2 N41A 2.412(3) . ?
Hg2 N41B 2.531(3) . ?
Hg2 N61A 2.614(3) . ?
Hg3 N91A 2.155(3) . ?
Hg3 N91B 2.238(4) . ?
Hg3 N81B 2.307(4) . ?
Hg3 N81A 2.442(4) . ?
N11A C16A 1.346(6) . ?
N11A C12A 1.364(6) . ?
C12A C13A 1.386(6) . ?
C12A C25A 1.475(6) . ?
C13A C14A 1.386(7) . ?
C14A C15A 1.384(8) . ?
C15A C16A 1.376(7) . ?
N21A C25A 1.327(6) . ?
N21A N22A 1.347(5) . ?
N22A C23A 1.345(6) . ?
N22A C31A 1.447(5) . ?
C23A C24A 1.367(7) . ?
C24A C25A 1.405(6) . ?
C31A C32A 1.516(6) . ?
C32A C37A 1.384(6) . ?
C32A C33A 1.392(6) . ?
C33A C34A 1.382(6) . ?
C34A C35A 1.391(6) . ?
C35A C36A 1.386(6) . ?
C35A C38A 1.506(6) . ?
C36A C37A 1.394(6) . ?
C38A N42A 1.453(5) . ?
N41A C45A 1.338(5) . ?
N41A N42A 1.353(5) . ?
N42A C43A 1.356(6) . ?
C43A C44A 1.365(7) . ?
C44A C45A 1.403(6) . ?
C45A C52A 1.467(6) . ?
N51A C56A 1.345(5) . ?
N51A C52A 1.356(5) . ?
C52A C53A 1.392(6) . ?
C53A C54A 1.377(6) . ?
C54A C55A 1.377(6) . ?
C55A C56A 1.396(6) . ?
C56A C65A 1.469(6) . ?
N61A C65A 1.338(5) . ?
N61A N62A 1.345(5) . ?
N62A C63A 1.351(6) . ?
N62A C71A 1.470(6) . ?
C63A C64A 1.357(7) . ?
C64A C65A 1.412(6) . ?
C71A C72A 1.509(6) . ?
C72A C77A 1.393(6) . ?
C72A C73A 1.395(6) . ?
C73A C74A 1.388(6) . ?
C74A C75A 1.386(6) . ?
C75A C76A 1.392(6) . ?
C75A C78A 1.514(6) . ?
C76A C77A 1.387(6) . ?
C78A N82A 1.466(5) . ?
N81A C85A 1.338(5) . ?
N81A N82A 1.345(5) . ?
N82A C83A 1.354(6) . ?
C83A C84A 1.369(6) . ?
C84A C85A 1.400(6) . ?
C85A C92A 1.467(6) . ?
N91A C96A 1.344(6) . ?
N91A C92A 1.353(5) . ?
C92A C93A 1.391(6) . ?
C93A C94A 1.378(6) . ?
C94A C95A 1.380(6) . ?
C95A C96A 1.378(6) . ?
N11B C16B 1.343(6) . ?
N11B C12B 1.351(6) . ?
C12B C13B 1.383(6) . ?
C12B C25B 1.459(6) . ?
C13B C14B 1.377(7) . ?
C14B C15B 1.382(7) . ?
C15B C16B 1.371(7) . ?
N21B C25B 1.339(5) . ?
N21B N22B 1.352(5) . ?
N22B C23B 1.353(6) . ?
N22B C31B 1.464(6) . ?
C23B C24B 1.368(7) . ?
C24B C25B 1.402(6) . ?
C31B C32B 1.510(6) . ?
C32B C37B 1.391(6) . ?
C32B C33B 1.394(6) . ?
C33B C34B 1.390(7) . ?
C34B C35B 1.388(6) . ?
C35B C36B 1.386(6) . ?
C35B C38B 1.512(6) . ?
C36B C37B 1.387(6) . ?
C38B N42B 1.460(6) . ?
N41B C45B 1.336(5) . ?
N41B N42B 1.351(5) . ?
N42B C43B 1.347(6) . ?
C43B C44B 1.362(7) . ?
C44B C45B 1.401(6) . ?
C45B C52B 1.469(6) . ?
N51B C56B 1.347(5) . ?
N51B C52B 1.347(5) . ?
C52B C53B 1.393(6) . ?
C53B C54B 1.390(7) . ?
C54B C55B 1.380(7) . ?
C55B C56B 1.394(6) . ?
C56B C65B 1.467(6) . ?
N61B C65B 1.339(6) . ?
N61B N62B 1.346(5) . ?
N62B C63B 1.351(6) . ?
N62B C71B 1.459(6) . ?
C63B C64B 1.380(7) . ?
C64B C65B 1.405(6) . ?
C71B C72B 1.515(6) . ?
C72B C77B 1.386(6) . ?
C72B C73B 1.401(6) . ?
C73B C74B 1.379(7) . ?
C74B C75B 1.386(6) . ?
C75B C76B 1.387(6) . ?
C75B C78B 1.520(6) . ?
C76B C77B 1.384(6) . ?
C78B N82B 1.460(6) . ?
N81B C85B 1.331(6) . ?
N81B N82B 1.348(5) . ?
N82B C83B 1.344(7) . ?
C83B C84B 1.368(9) . ?
C84B C85B 1.396(7) . ?
C85B C92B 1.462(7) . ?
N91B C96B 1.334(6) . ?
N91B C92B 1.362(6) . ?
C92B C93B 1.387(7) . ?
C93B C94B 1.386(7) . ?
C94B C95B 1.365(7) . ?
C95B C96B 1.385(7) . ?
Cl1 O14 1.409(5) . ?
Cl1 O11 1.411(5) . ?
Cl1 O13 1.415(4) . ?
Cl1 O12 1.430(4) . ?
Cl2 O23 1.434(4) . ?
Cl2 O22 1.435(3) . ?
Cl2 O24 1.435(3) . ?
Cl2 O21 1.441(4) . ?
Cl3 O31 1.430(4) . ?
Cl3 O33 1.435(3) . ?
Cl3 O34 1.437(3) . ?
Cl3 O32 1.451(4) . ?
Cl4 O42 1.429(4) . ?
Cl4 O44 1.432(3) . ?
Cl4 O43 1.438(3) . ?
Cl4 O41 1.446(3) . ?
Cl5 O53 1.428(4) . ?
Cl5 O54 1.429(4) . ?
Cl5 O51 1.440(3) . ?
Cl5 O52 1.443(4) . ?
Cl6 O64 1.433(3) . ?
Cl6 O62 1.443(3) . ?
Cl6 O61 1.446(3) . ?
Cl6 O63 1.449(3) . ?
N11 C12 1.150(9) . ?
C12 C13 1.483(10) . ?
N21 C22 1.128(7) . ?
C22 C23 1.451(7) . ?
N31 C32 1.133(7) . ?
C32 C33 1.466(8) . ?
N41 C42 1.137(7) . ?
C42 C43 1.455(8) . ?
N51 C52 1.166(7) . ?
C52 C53 1.446(8) . ?
N61 C62 1.153(8) . ?
C62 C63 1.433(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11B Hg1 N11A C16A 39.4(17) . . . . ?
N21A Hg1 N11A C16A 177.7(4) . . . . ?
N21B Hg1 N11A C16A -69.3(4) . . . . ?
N11B Hg1 N11A C12A -140.6(14) . . . . ?
N21A Hg1 N11A C12A -2.3(3) . . . . ?
N21B Hg1 N11A C12A 110.7(3) . . . . ?
C16A N11A C12A C13A -0.6(7) . . . . ?
Hg1 N11A C12A C13A 179.4(4) . . . . ?
C16A N11A C12A C25A -179.9(4) . . . . ?
Hg1 N11A C12A C25A 0.1(5) . . . . ?
N11A C12A C13A C14A 0.2(7) . . . . ?
C25A C12A C13A C14A 179.6(5) . . . . ?
C12A C13A C14A C15A 0.0(8) . . . . ?
C13A C14A C15A C16A 0.1(9) . . . . ?
C12A N11A C16A C15A 0.7(8) . . . . ?
Hg1 N11A C16A C15A -179.3(4) . . . . ?
C14A C15A C16A N11A -0.5(9) . . . . ?
N11B Hg1 N21A C25A -179.5(3) . . . . ?
N11A Hg1 N21A C25A 4.4(3) . . . . ?
N21B Hg1 N21A C25A -98.6(3) . . . . ?
N11B Hg1 N21A N22A -7.9(5) . . . . ?
N11A Hg1 N21A N22A 176.1(5) . . . . ?
N21B Hg1 N21A N22A 73.0(5) . . . . ?
C25A N21A N22A C23A -0.3(5) . . . . ?
Hg1 N21A N22A C23A -172.2(4) . . . . ?
C25A N21A N22A C31A -179.1(4) . . . . ?
Hg1 N21A N22A C31A 9.0(7) . . . . ?
N21A N22A C23A C24A 0.5(5) . . . . ?
C31A N22A C23A C24A 179.1(4) . . . . ?
N22A C23A C24A C25A -0.5(5) . . . . ?
N22A N21A C25A C24A 0.0(5) . . . . ?
Hg1 N21A C25A C24A 174.8(3) . . . . ?
N22A N21A C25A C12A 179.2(4) . . . . ?
Hg1 N21A C25A C12A -6.0(5) . . . . ?
C23A C24A C25A N21A 0.3(5) . . . . ?
C23A C24A C25A C12A -178.8(5) . . . . ?
N11A C12A C25A N21A 4.4(6) . . . . ?
C13A C12A C25A N21A -174.9(4) . . . . ?
N11A C12A C25A C24A -176.5(5) . . . . ?
C13A C12A C25A C24A 4.1(8) . . . . ?
C23A N22A C31A C32A 117.1(5) . . . . ?
N21A N22A C31A C32A -64.4(5) . . . . ?
N22A C31A C32A C37A -14.0(6) . . . . ?
N22A C31A C32A C33A 165.8(4) . . . . ?
C37A C32A C33A C34A -1.9(6) . . . . ?
C31A C32A C33A C34A 178.2(4) . . . . ?
C32A C33A C34A C35A 2.2(6) . . . . ?
C33A C34A C35A C36A -1.0(6) . . . . ?
C33A C34A C35A C38A 177.5(4) . . . . ?
C34A C35A C36A C37A -0.6(6) . . . . ?
C38A C35A C36A C37A -179.0(4) . . . . ?
C33A C32A C37A C36A 0.4(6) . . . . ?
C31A C32A C37A C36A -179.8(4) . . . . ?
C35A C36A C37A C32A 0.9(6) . . . . ?
C36A C35A C38A N42A -18.5(6) . . . . ?
C34A C35A C38A N42A 163.0(4) . . . . ?
N51A Hg2 N41A C45A 8.7(3) . . . . ?
N51B Hg2 N41A C45A -160.5(3) . . . . ?
N61B Hg2 N41A C45A 137.8(3) . . . . ?
N41B Hg2 N41A C45A -78.4(3) . . . . ?
N61A Hg2 N41A C45A 25.0(4) . . . . ?
N51A Hg2 N41A N42A 167.7(4) . . . . ?
N51B Hg2 N41A N42A -1.4(5) . . . . ?
N61B Hg2 N41A N42A -63.1(4) . . . . ?
N41B Hg2 N41A N42A 80.7(4) . . . . ?
N61A Hg2 N41A N42A -175.9(3) . . . . ?
C45A N41A N42A C43A 0.7(5) . . . . ?
Hg2 N41A N42A C43A -159.4(3) . . . . ?
C45A N41A N42A C38A -177.9(4) . . . . ?
Hg2 N41A N42A C38A 21.9(6) . . . . ?
C35A C38A N42A N41A -60.2(5) . . . . ?
C35A C38A N42A C43A 121.4(5) . . . . ?
N41A N42A C43A C44A -0.3(5) . . . . ?
C38A N42A C43A C44A 178.1(4) . . . . ?
N42A C43A C44A C45A -0.2(5) . . . . ?
N42A N41A C45A C44A -0.8(5) . . . . ?
Hg2 N41A C45A C44A 165.2(3) . . . . ?
N42A N41A C45A C52A -179.5(3) . . . . ?
Hg2 N41A C45A C52A -13.6(5) . . . . ?
C43A C44A C45A N41A 0.6(5) . . . . ?
C43A C44A C45A C52A 179.2(4) . . . . ?
N51B Hg2 N51A C56A -31.4(5) . . . . ?
N61B Hg2 N51A C56A 104.0(3) . . . . ?
N41A Hg2 N51A C56A 174.2(3) . . . . ?
N41B Hg2 N51A C56A -71.5(3) . . . . ?
N61A Hg2 N51A C56A 5.5(3) . . . . ?
N51B Hg2 N51A C52A 151.5(3) . . . . ?
N61B Hg2 N51A C52A -73.1(3) . . . . ?
N41A Hg2 N51A C52A -2.8(3) . . . . ?
N41B Hg2 N51A C52A 111.4(3) . . . . ?
N61A Hg2 N51A C52A -171.5(3) . . . . ?
C56A N51A C52A C53A 0.3(6) . . . . ?
Hg2 N51A C52A C53A 177.4(3) . . . . ?
C56A N51A C52A C45A 179.9(4) . . . . ?
Hg2 N51A C52A C45A -2.9(5) . . . . ?
N41A C45A C52A N51A 11.6(6) . . . . ?
C44A C45A C52A N51A -166.9(4) . . . . ?
N41A C45A C52A C53A -168.7(4) . . . . ?
C44A C45A C52A C53A 12.8(7) . . . . ?
N51A C52A C53A C54A 0.5(6) . . . . ?
C45A C52A C53A C54A -179.2(4) . . . . ?
C52A C53A C54A C55A 0.4(6) . . . . ?
C53A C54A C55A C56A -1.9(6) . . . . ?
C52A N51A C56A C55A -1.9(6) . . . . ?
Hg2 N51A C56A C55A -178.9(3) . . . . ?
C52A N51A C56A C65A 177.7(4) . . . . ?
Hg2 N51A C56A C65A 0.7(5) . . . . ?
C54A C55A C56A N51A 2.7(6) . . . . ?
C54A C55A C56A C65A -176.9(4) . . . . ?
N51A Hg2 N61A C65A -11.2(3) . . . . ?
N51B Hg2 N61A C65A 156.7(3) . . . . ?
N61B Hg2 N61A C65A -132.4(3) . . . . ?
N41A Hg2 N61A C65A -27.7(3) . . . . ?
N41B Hg2 N61A C65A 88.3(3) . . . . ?
N51A Hg2 N61A N62A -164.3(5) . . . . ?
N51B Hg2 N61A N62A 3.6(5) . . . . ?
N61B Hg2 N61A N62A 74.5(5) . . . . ?
N41A Hg2 N61A N62A 179.2(4) . . . . ?
N41B Hg2 N61A N62A -64.8(4) . . . . ?
C65A N61A N62A C63A 0.0(5) . . . . ?
Hg2 N61A N62A C63A 153.5(4) . . . . ?
C65A N61A N62A C71A 171.7(4) . . . . ?
Hg2 N61A N62A C71A -34.7(6) . . . . ?
N61A N62A C63A C64A 0.2(5) . . . . ?
C71A N62A C63A C64A -170.9(4) . . . . ?
N62A C63A C64A C65A -0.2(5) . . . . ?
N62A N61A C65A C64A -0.2(5) . . . . ?
Hg2 N61A C65A C64A -164.0(3) . . . . ?
N62A N61A C65A C56A -179.6(4) . . . . ?
Hg2 N61A C65A C56A 16.5(5) . . . . ?
C63A C64A C65A N61A 0.3(5) . . . . ?
C63A C64A C65A C56A 179.7(4) . . . . ?
N51A C56A C65A N61A -13.4(6) . . . . ?
C55A C56A C65A N61A 166.2(4) . . . . ?
N51A C56A C65A C64A 167.2(4) . . . . ?
C55A C56A C65A C64A -13.2(7) . . . . ?
N61A N62A C71A C72A -68.6(5) . . . . ?
C63A N62A C71A C72A 101.8(5) . . . . ?
N62A C71A C72A C77A -58.3(5) . . . . ?
N62A C71A C72A C73A 120.9(4) . . . . ?
C77A C72A C73A C74A 2.4(6) . . . . ?
C71A C72A C73A C74A -176.8(4) . . . . ?
C72A C73A C74A C75A 0.2(6) . . . . ?
C73A C74A C75A C76A -2.4(6) . . . . ?
C73A C74A C75A C78A 176.3(4) . . . . ?
C74A C75A C76A C77A 1.9(6) . . . . ?
C78A C75A C76A C77A -176.7(4) . . . . ?
C75A C76A C77A C72A 0.7(7) . . . . ?
C73A C72A C77A C76A -2.9(6) . . . . ?
C71A C72A C77A C76A 176.3(4) . . . . ?
C74A C75A C78A N82A -66.7(5) . . . . ?
C76A C75A C78A N82A 112.0(5) . . . . ?
N91A Hg3 N81A C85A -4.1(3) . . . . ?
N91B Hg3 N81A C85A 153.0(3) . . . . ?
N81B Hg3 N81A C85A -126.6(3) . . . . ?
N91A Hg3 N81A N82A -171.1(5) . . . . ?
N91B Hg3 N81A N82A -14.0(5) . . . . ?
N81B Hg3 N81A N82A 66.3(5) . . . . ?
C85A N81A N82A C83A 0.6(5) . . . . ?
Hg3 N81A N82A C83A 167.9(4) . . . . ?
C85A N81A N82A C78A 173.2(4) . . . . ?
Hg3 N81A N82A C78A -19.6(7) . . . . ?
C75A C78A N82A N81A -76.8(5) . . . . ?
C75A C78A N82A C83A 94.4(5) . . . . ?
N81A N82A C83A C84A -0.6(5) . . . . ?
C78A N82A C83A C84A -172.4(4) . . . . ?
N82A C83A C84A C85A 0.3(5) . . . . ?
N82A N81A C85A C84A -0.4(5) . . . . ?
Hg3 N81A C85A C84A -172.8(3) . . . . ?
N82A N81A C85A C92A 179.1(4) . . . . ?
Hg3 N81A C85A C92A 6.6(4) . . . . ?
C83A C84A C85A N81A 0.1(5) . . . . ?
C83A C84A C85A C92A -179.4(4) . . . . ?
N91B Hg3 N91A C96A 90.4(5) . . . . ?
N81B Hg3 N91A C96A -56.5(4) . . . . ?
N81A Hg3 N91A C96A -177.8(3) . . . . ?
N91B Hg3 N91A C92A -90.7(5) . . . . ?
N81B Hg3 N91A C92A 122.3(3) . . . . ?
N81A Hg3 N91A C92A 1.0(3) . . . . ?
C96A N91A C92A C93A 0.6(6) . . . . ?
Hg3 N91A C92A C93A -178.2(3) . . . . ?
C96A N91A C92A C85A -179.1(4) . . . . ?
Hg3 N91A C92A C85A 2.1(5) . . . . ?
N81A C85A C92A N91A -6.5(6) . . . . ?
C84A C85A C92A N91A 172.9(4) . . . . ?
N81A C85A C92A C93A 173.9(4) . . . . ?
C84A C85A C92A C93A -6.8(7) . . . . ?
N91A C92A C93A C94A -0.6(6) . . . . ?
C85A C92A C93A C94A 179.1(4) . . . . ?
C92A C93A C94A C95A -0.3(7) . . . . ?
C93A C94A C95A C96A 1.2(7) . . . . ?
C92A N91A C96A C95A 0.3(6) . . . . ?
Hg3 N91A C96A C95A 179.1(3) . . . . ?
C94A C95A C96A N91A -1.2(7) . . . . ?
N11A Hg1 N11B C16B 72.1(16) . . . . ?
N21A Hg1 N11B C16B -65.0(4) . . . . ?
N21B Hg1 N11B C16B -177.5(4) . . . . ?
N11A Hg1 N11B C12B -105.0(15) . . . . ?
N21A Hg1 N11B C12B 118.0(3) . . . . ?
N21B Hg1 N11B C12B 5.4(3) . . . . ?
C16B N11B C12B C13B -2.3(6) . . . . ?
Hg1 N11B C12B C13B 174.8(3) . . . . ?
C16B N11B C12B C25B 177.3(4) . . . . ?
Hg1 N11B C12B C25B -5.6(5) . . . . ?
N11B C12B C13B C14B 0.8(7) . . . . ?
C25B C12B C13B C14B -178.7(4) . . . . ?
C12B C13B C14B C15B 1.2(7) . . . . ?
C13B C14B C15B C16B -1.7(7) . . . . ?
C12B N11B C16B C15B 1.8(7) . . . . ?
Hg1 N11B C16B C15B -175.3(4) . . . . ?
C14B C15B C16B N11B 0.2(7) . . . . ?
N11B Hg1 N21B C25B -4.6(3) . . . . ?
N11A Hg1 N21B C25B 170.0(3) . . . . ?
N21A Hg1 N21B C25B -109.3(3) . . . . ?
N11B Hg1 N21B N22B -177.9(5) . . . . ?
N11A Hg1 N21B N22B -3.4(5) . . . . ?
N21A Hg1 N21B N22B 77.4(5) . . . . ?
C25B N21B N22B C23B 0.8(5) . . . . ?
Hg1 N21B N22B C23B 174.3(4) . . . . ?
C25B N21B N22B C31B 174.5(4) . . . . ?
Hg1 N21B N22B C31B -12.1(7) . . . . ?
N21B N22B C23B C24B -0.8(5) . . . . ?
C31B N22B C23B C24B -173.9(4) . . . . ?
N22B C23B C24B C25B 0.4(5) . . . . ?
N22B N21B C25B C24B -0.6(5) . . . . ?
Hg1 N21B C25B C24B -176.8(3) . . . . ?
N22B N21B C25B C12B 179.8(4) . . . . ?
Hg1 N21B C25B C12B 3.6(5) . . . . ?
C23B C24B C25B N21B 0.1(5) . . . . ?
C23B C24B C25B C12B 179.7(4) . . . . ?
N11B C12B C25B N21B 0.6(6) . . . . ?
C13B C12B C25B N21B -179.8(4) . . . . ?
N11B C12B C25B C24B -178.9(4) . . . . ?
C13B C12B C25B C24B 0.7(7) . . . . ?
N21B N22B C31B C32B -83.0(5) . . . . ?
C23B N22B C31B C32B 89.5(5) . . . . ?
N22B C31B C32B C37B -65.4(6) . . . . ?
N22B C31B C32B C33B 113.0(5) . . . . ?
C37B C32B C33B C34B 2.6(7) . . . . ?
C31B C32B C33B C34B -175.9(4) . . . . ?
C32B C33B C34B C35B 0.0(7) . . . . ?
C33B C34B C35B C36B -2.3(7) . . . . ?
C33B C34B C35B C38B 176.0(4) . . . . ?
C34B C35B C36B C37B 2.0(6) . . . . ?
C38B C35B C36B C37B -176.3(4) . . . . ?
C35B C36B C37B C32B 0.6(7) . . . . ?
C33B C32B C37B C36B -2.9(7) . . . . ?
C31B C32B C37B C36B 175.6(4) . . . . ?
C36B C35B C38B N42B 120.1(4) . . . . ?
C34B C35B C38B N42B -58.2(5) . . . . ?
N51A Hg2 N41B C45B 151.1(3) . . . . ?
N51B Hg2 N41B C45B -15.1(3) . . . . ?
N61B Hg2 N41B C45B -23.2(4) . . . . ?
N41A Hg2 N41B C45B -137.2(3) . . . . ?
N61A Hg2 N41B C45B 83.0(3) . . . . ?
N51A Hg2 N41B N42B -1.5(4) . . . . ?
N51B Hg2 N41B N42B -167.6(4) . . . . ?
N61B Hg2 N41B N42B -175.7(4) . . . . ?
N41A Hg2 N41B N42B 70.2(4) . . . . ?
N61A Hg2 N41B N42B -69.5(4) . . . . ?
C45B N41B N42B C43B 2.1(5) . . . . ?
Hg2 N41B N42B C43B 155.4(3) . . . . ?
C45B N41B N42B C38B 171.2(4) . . . . ?
Hg2 N41B N42B C38B -35.5(6) . . . . ?
C35B C38B N42B C43B 97.5(5) . . . . ?
C35B C38B N42B N41B -69.8(5) . . . . ?
N41B N42B C43B C44B -1.9(5) . . . . ?
C38B N42B C43B C44B -170.2(4) . . . . ?
N42B C43B C44B C45B 0.9(5) . . . . ?
N42B N41B C45B C44B -1.4(5) . . . . ?
Hg2 N41B C45B C44B -163.8(3) . . . . ?
N42B N41B C45B C52B 179.4(4) . . . . ?
Hg2 N41B C45B C52B 17.0(5) . . . . ?
C43B C44B C45B N41B 0.3(5) . . . . ?
C43B C44B C45B C52B 179.5(4) . . . . ?
N51A Hg2 N51B C56B 142.7(3) . . . . ?
N61B Hg2 N51B C56B 0.4(3) . . . . ?
N41A Hg2 N51B C56B -68.1(3) . . . . ?
N41B Hg2 N51B C56B -174.1(3) . . . . ?
N61A Hg2 N51B C56B 108.3(3) . . . . ?
N51A Hg2 N51B C52B -30.5(5) . . . . ?
N61B Hg2 N51B C52B -172.8(3) . . . . ?
N41A Hg2 N51B C52B 118.7(3) . . . . ?
N41B Hg2 N51B C52B 12.7(3) . . . . ?
N61A Hg2 N51B C52B -64.9(3) . . . . ?
C56B N51B C52B C53B -2.0(6) . . . . ?
Hg2 N51B C52B C53B 171.1(3) . . . . ?
C56B N51B C52B C45B 177.9(4) . . . . ?
Hg2 N51B C52B C45B -9.0(5) . . . . ?
N41B C45B C52B N51B -7.2(6) . . . . ?
C44B C45B C52B N51B 173.8(4) . . . . ?
N41B C45B C52B C53B 172.7(4) . . . . ?
C44B C45B C52B C53B -6.3(7) . . . . ?
N51B C52B C53B C54B 0.5(6) . . . . ?
C45B C52B C53B C54B -179.4(4) . . . . ?
C52B C53B C54B C55B 1.1(7) . . . . ?
C53B C54B C55B C56B -1.2(7) . . . . ?
C52B N51B C56B C55B 1.9(6) . . . . ?
Hg2 N51B C56B C55B -171.3(3) . . . . ?
C52B N51B C56B C65B 179.0(4) . . . . ?
Hg2 N51B C56B C65B 5.8(5) . . . . ?
C54B C55B C56B N51B -0.3(6) . . . . ?
C54B C55B C56B C65B -177.1(4) . . . . ?
N51A Hg2 N61B C65B -172.0(3) . . . . ?
N51B Hg2 N61B C65B -7.0(3) . . . . ?
N41A Hg2 N61B C65B 124.6(3) . . . . ?
N41B Hg2 N61B C65B 1.0(4) . . . . ?
N61A Hg2 N61B C65B -94.7(3) . . . . ?
N51A Hg2 N61B N62B 23.3(4) . . . . ?
N51B Hg2 N61B N62B -171.7(4) . . . . ?
N41A Hg2 N61B N62B -40.1(4) . . . . ?
N41B Hg2 N61B N62B -163.7(3) . . . . ?
N61A Hg2 N61B N62B 100.6(4) . . . . ?
C65B N61B N62B C63B -0.6(5) . . . . ?
Hg2 N61B N62B C63B 165.0(3) . . . . ?
C65B N61B N62B C71B -176.6(4) . . . . ?
Hg2 N61B N62B C71B -11.0(6) . . . . ?
N61B N62B C63B C64B 0.7(5) . . . . ?
C71B N62B C63B C64B 176.4(4) . . . . ?
N62B C63B C64B C65B -0.5(5) . . . . ?
N62B N61B C65B C64B 0.2(5) . . . . ?
Hg2 N61B C65B C64B -169.1(3) . . . . ?
N62B N61B C65B C56B -178.0(4) . . . . ?
Hg2 N61B C65B C56B 12.7(5) . . . . ?
C63B C64B C65B N61B 0.2(5) . . . . ?
C63B C64B C65B C56B 178.1(4) . . . . ?
N51B C56B C65B N61B -12.5(6) . . . . ?
C55B C56B C65B N61B 164.5(4) . . . . ?
N51B C56B C65B C64B 169.7(4) . . . . ?
C55B C56B C65B C64B -13.3(7) . . . . ?
N61B N62B C71B C72B -48.3(5) . . . . ?
C63B N62B C71B C72B 136.4(4) . . . . ?
N62B C71B C72B C77B -22.5(6) . . . . ?
N62B C71B C72B C73B 159.6(4) . . . . ?
C77B C72B C73B C74B -0.4(6) . . . . ?
C71B C72B C73B C74B 177.6(4) . . . . ?
C72B C73B C74B C75B 2.0(7) . . . . ?
C73B C74B C75B C76B -1.4(7) . . . . ?
C73B C74B C75B C78B 176.5(4) . . . . ?
C74B C75B C76B C77B -0.9(6) . . . . ?
C78B C75B C76B C77B -178.7(4) . . . . ?
C75B C76B C77B C72B 2.4(7) . . . . ?
C73B C72B C77B C76B -1.8(6) . . . . ?
C71B C72B C77B C76B -179.6(4) . . . . ?
C74B C75B C78B N82B 150.6(4) . . . . ?
C76B C75B C78B N82B -31.5(6) . . . . ?
N91A Hg3 N81B C85B 169.2(3) . . . . ?
N91B Hg3 N81B C85B 1.5(3) . . . . ?
N81A Hg3 N81B C85B -96.0(3) . . . . ?
N91A Hg3 N81B N82B -21.8(5) . . . . ?
N91B Hg3 N81B N82B 170.5(5) . . . . ?
N81A Hg3 N81B N82B 73.0(5) . . . . ?
C85B N81B N82B C83B -0.4(6) . . . . ?
Hg3 N81B N82B C83B -169.9(5) . . . . ?
C85B N81B N82B C78B -174.6(4) . . . . ?
Hg3 N81B N82B C78B 15.9(7) . . . . ?
C75B C78B N82B C83B 137.0(6) . . . . ?
C75B C78B N82B N81B -49.8(6) . . . . ?
N81B N82B C83B C84B -0.4(8) . . . . ?
C78B N82B C83B C84B 173.5(6) . . . . ?
N82B C83B C84B C85B 1.0(9) . . . . ?
N82B N81B C85B C84B 1.1(6) . . . . ?
Hg3 N81B C85B C84B 173.5(5) . . . . ?
N82B N81B C85B C92B -179.5(4) . . . . ?
Hg3 N81B C85B C92B -7.0(6) . . . . ?
C83B C84B C85B N81B -1.3(8) . . . . ?
C83B C84B C85B C92B 179.4(6) . . . . ?
N91A Hg3 N91B C96B 23.1(6) . . . . ?
N81B Hg3 N91B C96B 175.6(4) . . . . ?
N81A Hg3 N91B C96B -62.5(4) . . . . ?
N91A Hg3 N91B C92B -148.0(4) . . . . ?
N81B Hg3 N91B C92B 4.4(3) . . . . ?
N81A Hg3 N91B C92B 126.3(3) . . . . ?
C96B N91B C92B C93B -0.3(7) . . . . ?
Hg3 N91B C92B C93B 171.3(4) . . . . ?
C96B N91B C92B C85B 178.9(4) . . . . ?
Hg3 N91B C92B C85B -9.5(6) . . . . ?
N81B C85B C92B N91B 11.2(7) . . . . ?
C84B C85B C92B N91B -169.5(7) . . . . ?
N81B C85B C92B C93B -169.5(5) . . . . ?
C84B C85B C92B C93B 9.8(10) . . . . ?
N91B C92B C93B C94B -1.4(8) . . . . ?
C85B C92B C93B C94B 179.4(5) . . . . ?
C92B C93B C94B C95B 2.6(8) . . . . ?
C93B C94B C95B C96B -2.1(8) . . . . ?
C92B N91B C96B C95B 0.9(7) . . . . ?
Hg3 N91B C96B C95B -170.1(3) . . . . ?
C94B C95B C96B N91B 0.4(7) . . . . ?
