#------------------------------------------------------------------------------
#$Date: 2017-03-27 16:38:39 +0300 (Mon, 27 Mar 2017) $
#$Revision: 194546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/96/2209628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209628
loop_
_publ_author_name
'Wicholas, Mark'
'Dietrich, Brandon L.'
'Anderson, Oren P.'
'Cour, Agnete la'
_publ_section_title
;
 Tetrakis[μ-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II)
 dinitrate methanol tetrasolvate
;
_journal_coeditor_code           OM2023
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1689
_journal_page_last               m1690
_journal_paper_doi               10.1107/S1600536806023944
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg3 (C20 H16 N5)4] (N O3)2, 4C H4 O'
_chemical_formula_moiety         'C80 H64 Hg3 N20 2+, 2N O3 -, 4C H4 O'
_chemical_formula_sum            'C84 H80 Hg3 N22 O10'
_chemical_formula_weight         2143.34
_chemical_name_systematic
;
Tetrakis[μ-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II)
dinitrate methanol tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.285(5)
_cell_length_b                   19.755(4)
_cell_length_c                   19.376(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      3.24
_cell_volume                     8115(4)
_computing_cell_refinement       'SAINT (Bruker, 2003'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33142
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.736
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.1445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                6461
_reflns_number_total             8318
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        8115(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209628
_cod_database_fobs_code          2209628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_attached_hydrogens
Hg Hg1 0.0000 -0.177441(12) 0.2500 0.02208(7) Uani d S 1 0
Hg Hg2 0.0000 0.055905(12) 0.2500 0.02167(7) Uani d S 1 0
Hg Hg3 0.0000 0.275941(12) 0.2500 0.01788(7) Uani d S 1 0
N N1 0.0759(2) -0.2662(2) 0.2992(3) 0.0374(11) Uani d . 1 0
N N1A -0.01204(17) 0.36481(19) 0.1579(2) 0.0269(9) Uani d . 1 0
N N2 0.12162(18) -0.22458(19) 0.2312(2) 0.0244(9) Uani d . 1 0
N N2A -0.11536(17) 0.33158(18) 0.0384(2) 0.0218(9) Uani d . 1 0
N N3 0.03385(17) -0.14694(18) 0.1794(2) 0.0193(8) Uani d . 1 0
N N3A -0.09376(16) 0.25344(17) 0.1508(2) 0.0171(8) Uani d . 1 0
N N4 -0.02641(16) -0.04366(17) 0.1163(2) 0.0199(8) Uani d . 1 0
N N4A -0.10706(17) 0.15451(17) 0.2112(2) 0.0192(9) Uani d . 1 0
N N5 -0.08361(16) -0.01277(17) 0.1652(2) 0.0174(8) Uani d . 1 0
N N5A -0.00916(17) 0.12594(16) 0.3331(2) 0.0191(9) Uani d . 1 0
C C1 0.0753(3) -0.3157(3) 0.3460(5) 0.062(2) Uani d . 1 0
H H1 0.0517 -0.3092 0.3670 0.075 Uiso calc R 1 0
C C1A 0.0343(2) 0.4111(3) 0.1914(3) 0.0385(14) Uani d . 1 0
H H1A 0.0731 0.4008 0.2423 0.046 Uiso calc R 1 0
C C2 0.1079(3) -0.3759(3) 0.3647(4) 0.0555(18) Uani d . 1 0
H H2 0.1066 -0.4085 0.3981 0.067 Uiso calc R 1 0
C C2A 0.0273(3) 0.4727(3) 0.1544(3) 0.0384(14) Uani d . 1 0
H H2A 0.0605 0.5034 0.1802 0.046 Uiso calc R 1 0
C C3 0.1423(2) -0.3869(2) 0.3332(4) 0.0371(14) Uani d . 1 0
C C3A -0.0293(2) 0.4886(2) 0.0787(3) 0.0318(12) Uani d . 1 0
C C4 0.1426(2) -0.3364(2) 0.2855(3) 0.0326(13) Uani d . 1 0
H H4 0.1650 -0.3426 0.2627 0.039 Uiso calc R 1 0
C C4A -0.0766(2) 0.4409(2) 0.0428(3) 0.0287(12) Uani d . 1 0
H H4A -0.1152 0.4503 -0.0089 0.034 Uiso calc R 1 0
C C5 0.1102(2) -0.2755(2) 0.2698(3) 0.0253(11) Uani d . 1 0
C C5A -0.0675(2) 0.3790(2) 0.0825(3) 0.0223(11) Uani d . 1 0
C C6 0.1792(3) -0.4515(3) 0.3535(4) 0.0574(18) Uani d . 1 0
H H6A 0.1587 -0.4875 0.3618 0.086 Uiso calc R 1 0
H H6B 0.2211 -0.4455 0.4048 0.086 Uiso calc R 1 0
H H6C 0.1812 -0.4628 0.3069 0.086 Uiso calc R 1 0
C C6A -0.0369(3) 0.5563(2) 0.0367(4) 0.0501(16) Uani d . 1 0
H H6A1 -0.0323 0.5503 -0.0085 0.075 Uiso calc R 1 0
H H6A2 -0.0052 0.5871 0.0785 0.075 Uiso calc R 1 0
H H6A3 -0.0779 0.5745 0.0136 0.075 Uiso calc R 1 0
C C7 0.0902(2) -0.1699(2) 0.1970(3) 0.0217(11) Uani d . 1 0
C C7A -0.1249(2) 0.2784(2) 0.0677(3) 0.0189(10) Uani d . 1 0
C C8 0.1132(2) -0.1178(2) 0.1663(3) 0.0205(10) Uani d . 1 0
C C8A -0.1769(2) 0.2313(2) 0.0105(3) 0.0213(10) Uani d . 1 0
C C9 0.1673(2) -0.1151(2) 0.1710(3) 0.0284(12) Uani d . 1 0
H H9 0.1967 -0.1501 0.1953 0.034 Uiso calc R 1 0
C C9A -0.2218(2) 0.2328(3) -0.0771(3) 0.0290(11) Uani d . 1 0
H H9A -0.2224 0.2671 -0.1104 0.035 Uiso calc R 1 0
C C10 0.1762(2) -0.0582(3) 0.1378(3) 0.0329(13) Uani d . 1 0
H H10 0.2125 -0.0547 0.1401 0.039 Uiso calc R 1 0
C C10A -0.2663(2) 0.1807(2) -0.1138(3) 0.0328(13) Uani d . 1 0
H H10A -0.2966 0.1798 -0.1728 0.039 Uiso calc R 1 0
C C11 0.1321(2) -0.0061(3) 0.1012(3) 0.0322(12) Uani d . 1 0
H H11 0.1391 0.0312 0.0786 0.039 Uiso calc R 1 0
C C11A -0.2662(2) 0.1311(2) -0.0643(3) 0.0340(13) Uani d . 1 0
H H11A -0.2968 0.0975 -0.0905 0.041 Uiso calc R 1 0
C C12 0.0781(2) -0.0086(2) 0.0976(3) 0.0262(11) Uani d . 1 0
H H12 0.0488 0.0264 0.0739 0.031 Uiso calc R 1 0
C C12A -0.2217(2) 0.1297(2) 0.0234(3) 0.0264(11) Uani d . 1 0
H H12A -0.2219 0.0961 0.0569 0.032 Uiso calc R 1 0
C C13 0.0697(2) -0.0659(2) 0.1310(3) 0.0184(10) Uani d . 1 0
C C13A -0.1766(2) 0.1809(2) 0.0594(3) 0.0225(11) Uani d . 1 0
C C14 0.0193(2) -0.0837(2) 0.1395(3) 0.0183(10) Uani d . 1 0
C C14A -0.1229(2) 0.1940(2) 0.1489(3) 0.0182(10) Uani d . 1 0
C C15 -0.13338(19) -0.0180(2) 0.1677(3) 0.0184(10) Uani d . 1 0
H H15 -0.1388 0.0146 0.1975 0.022 Uiso calc R 1 0
C C15A 0.0377(2) 0.1337(2) 0.4162(3) 0.0247(11) Uani d . 1 0
H H15A 0.0717 0.1040 0.4417 0.030 Uiso calc R 1 0
C C16 -0.1766(2) -0.0695(2) 0.1279(3) 0.0226(11) Uani d . 1 0
H H16 -0.2108 -0.0714 0.1304 0.027 Uiso calc R 1 0
C C16A 0.0377(2) 0.1836(2) 0.4656(3) 0.0255(11) Uani d . 1 0
H H16A 0.0714 0.1876 0.5231 0.031 Uiso calc R 1 0
C C17 -0.1686(2) -0.1185(2) 0.0841(3) 0.0245(11) Uani d . 1 0
C C17A -0.0128(2) 0.2280(2) 0.4289(3) 0.0259(11) Uani d . 1 0
C C18 -0.1179(2) -0.1124(2) 0.0804(3) 0.0213(11) Uani d . 1 0
H H18 -0.1119 -0.1441 0.0503 0.026 Uiso calc R 1 0
C C18A -0.0615(2) 0.2197(2) 0.3426(3) 0.0233(11) Uani d . 1 0
H H18A -0.0962 0.2485 0.3159 0.028 Uiso calc R 1 0
C C19 -0.0755(2) -0.0587(2) 0.1221(3) 0.0184(10) Uani d . 1 0
C C19A -0.0583(2) 0.1686(2) 0.2962(3) 0.0183(10) Uani d . 1 0
C C20 -0.2138(2) -0.1764(2) 0.0414(3) 0.0348(13) Uani d . 1 0
H H20A -0.2198 -0.1970 0.0810 0.052 Uiso calc R 1 0
H H20B -0.1970 -0.2093 0.0234 0.052 Uiso calc R 1 0
H H20C -0.2535 -0.1601 -0.0074 0.052 Uiso calc R 1 0
C C20A -0.0140(3) 0.2827(3) 0.4815(3) 0.0409(15) Uani d . 1 0
H H20D -0.0292 0.2644 0.5121 0.061 Uiso calc R 1 0
H H20E -0.0414 0.3185 0.4447 0.061 Uiso calc R 1 0
H H20F 0.0279 0.3001 0.5215 0.061 Uiso calc R 1 0
N N6 0.3285(2) -0.0977(3) 0.3344(3) 0.0530(14) Uani d . 1 0
O O1 0.3477(2) -0.1471(3) 0.3191(3) 0.0901(18) Uani d . 1 0
O O2 0.3121(2) -0.1032(3) 0.3827(3) 0.0888(17) Uani d . 1 0
O O3 0.3275(2) -0.0426(3) 0.3054(4) 0.105(2) Uani d . 1 0
C C40 0.3059(4) -0.2905(4) 0.3660(5) 0.085(3) Uani d . 1 3
O O40 0.3407(2) -0.2470(3) 0.4391(3) 0.0823(15) Uani d . 1 1
C C41 0.2550(4) 0.0936(3) 0.3046(5) 0.085(3) Uani d . 1 3
O O41 0.2585(3) 0.0400(3) 0.3531(4) 0.0954(18) Uani d . 1 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Hg1 N3 2 . 146.87(19)
N3 Hg1 N1 2 2 83.99(14)
N3 Hg1 N1 . 2 121.52(14)
N3 Hg1 N1 2 . 121.52(14)
N3 Hg1 N1 . . 83.99(14)
N1 Hg1 N1 2 . 85.7(2)
N5A Hg2 N5A . 2 103.75(17)
N5A Hg2 N5 . . 114.95(13)
N5A Hg2 N5 2 . 108.66(13)
N5A Hg2 N5 . 2 108.66(13)
N5A Hg2 N5 2 2 114.95(13)
N5 Hg2 N5 . 2 106.16(17)
N3A Hg3 N3A . 2 155.43(18)
N3A Hg3 N1A . 2 114.04(13)
N3A Hg3 N1A 2 2 84.58(13)
N3A Hg3 N1A . . 84.58(13)
N3A Hg3 N1A 2 . 114.04(13)
N1A Hg3 N1A 2 . 85.35(19)
C5 N1 C1 . . 118.0(4)
C5 N1 Hg1 . . 123.2(3)
C1 N1 Hg1 . . 117.6(3)
C1A N1A C5A . . 118.2(4)
C1A N1A Hg3 . . 117.2(3)
C5A N1A Hg3 . . 122.9(3)
C7 N2 C5 . . 127.7(4)
C7A N2A C5A . . 128.5(4)
C7 N3 C14 . . 109.5(4)
C7 N3 Hg1 . . 123.0(3)
C14 N3 Hg1 . . 122.0(3)
C14A N3A C7A . . 109.3(4)
C14A N3A Hg3 . . 122.4(3)
C7A N3A Hg3 . . 123.7(3)
C14 N4 C19 . . 124.3(4)
C14A N4A C19A . . 123.5(4)
C19 N5 C15 . . 119.4(4)
C19 N5 Hg2 . . 114.7(3)
C15 N5 Hg2 . . 124.8(3)
C15A N5A C19A . . 118.7(4)
C15A N5A Hg2 . . 121.5(3)
C19A N5A Hg2 . . 118.9(3)
N1 C1 C2 . . 123.5(5)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
N1A C1A C2A . . 123.2(5)
N1A C1A H1A . . 118.4
C2A C1A H1A . . 118.4
C3 C2 C1 . . 119.2(5)
C3 C2 H2 . . 120.4
C1 C2 H2 . . 120.4
C1A C2A C3A . . 119.3(5)
C1A C2A H2A . . 120.4
C3A C2A H2A . . 120.4
C4 C3 C2 . . 117.0(5)
C4 C3 C6 . . 122.5(5)
C2 C3 C6 . . 120.5(5)
C2A C3A C4A . . 118.0(5)
C2A C3A C6A . . 119.3(5)
C4A C3A C6A . . 122.7(5)
C3 C4 C5 . . 122.0(5)
C3 C4 H4 . . 119.0
C5 C4 H4 . . 119.0
C3A C4A C5A . . 120.9(5)
C3A C4A H4A . . 119.5
C5A C4A H4A . . 119.5
N1 C5 N2 . . 123.0(4)
N1 C5 C4 . . 120.3(5)
N2 C5 C4 . . 116.3(4)
N1A C5A N2A . . 122.2(4)
N1A C5A C4A . . 120.4(4)
N2A C5A C4A . . 117.2(4)
C3 C6 H6A . . 109.5
C3 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C3 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C3A C6A H6A1 . . 109.5
C3A C6A H6A2 . . 109.5
H6A1 C6A H6A2 . . 109.5
C3A C6A H6A3 . . 109.5
H6A1 C6A H6A3 . . 109.5
H6A2 C6A H6A3 . . 109.5
N2 C7 N3 . . 132.3(4)
N2 C7 C8 . . 120.0(4)
N3 C7 C8 . . 107.7(4)
N2A C7A N3A . . 131.5(4)
N2A C7A C8A . . 121.3(4)
N3A C7A C8A . . 107.2(4)
C9 C8 C13 . . 121.9(4)
C9 C8 C7 . . 130.7(4)
C13 C8 C7 . . 107.3(4)
C13A C8A C9A . . 121.0(4)
C13A C8A C7A . . 108.4(4)
C9A C8A C7A . . 130.6(5)
C8 C9 C10 . . 117.0(5)
C8 C9 H9 . . 121.5
C10 C9 H9 . . 121.5
C8A C9A C10A . . 117.5(5)
C8A C9A H9A . . 121.2
C10A C9A H9A . . 121.2
C9 C10 C11 . . 121.4(5)
C9 C10 H10 . . 119.3
C11 C10 H10 . . 119.3
C11A C10A C9A . . 121.0(5)
C11A C10A H10A . . 119.5
C9A C10A H10A . . 119.5
C12 C11 C10 . . 121.4(5)
C12 C11 H11 . . 119.3
C10 C11 H11 . . 119.3
C10A C11A C12A . . 121.7(5)
C10A C11A H11A . . 119.1
C12A C11A H11A . . 119.1
C11 C12 C13 . . 116.7(4)
C11 C12 H12 . . 121.6
C13 C12 H12 . . 121.6
C11A C12A C13A . . 117.0(5)
C11A C12A H12A . . 121.5
C13A C12A H12A . . 121.5
C8 C13 C12 . . 121.6(4)
C8 C13 C14 . . 107.8(4)
C12 C13 C14 . . 130.5(4)
C8A C13A C12A . . 121.8(5)
C8A C13A C14A . . 107.1(4)
C12A C13A C14A . . 131.1(5)
N4 C14 N3 . . 129.9(4)
N4 C14 C13 . . 122.4(4)
N3 C14 C13 . . 107.7(4)
N4A C14A N3A . . 128.5(4)
N4A C14A C13A . . 123.5(4)
N3A C14A C13A . . 108.0(4)
N5 C15 C16 . . 122.5(4)
N5 C15 H15 . . 118.8
C16 C15 H15 . . 118.8
N5A C15A C16A . . 122.9(4)
N5A C15A H15A . . 118.6
C16A C15A H15A . . 118.6
C15 C16 C17 . . 119.2(4)
C15 C16 H16 . . 120.4
C17 C16 H16 . . 120.4
C15A C16A C17A . . 119.4(5)
C15A C16A H16A . . 120.3
C17A C16A H16A . . 120.3
C16 C17 C18 . . 118.1(4)
C16 C17 C20 . . 121.1(4)
C18 C17 C20 . . 120.8(4)
C16A C17A C18A . . 117.6(4)
C16A C17A C20A . . 120.4(4)
C18A C17A C20A . . 122.0(4)
C17 C18 C19 . . 119.9(4)
C17 C18 H18 . . 120.0
C19 C18 H18 . . 120.0
C19A C18A C17A . . 120.1(4)
C19A C18A H18A . . 120.0
C17A C18A H18A . . 120.0
N5 C19 N4 . . 113.8(4)
N5 C19 C18 . . 120.8(4)
N4 C19 C18 . . 125.1(4)
N5A C19A C18A . . 121.3(4)
N5A C19A N4A . . 115.4(4)
C18A C19A N4A . . 123.1(4)
C17 C20 H20A . . 109.5
C17 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C17 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C17A C20A H20D . . 109.5
C17A C20A H20E . . 109.5
H20D C20A H20E . . 109.5
C17A C20A H20F . . 109.5
H20D C20A H20F . . 109.5
H20E C20A H20F . . 109.5
O1 N6 O3 . . 120.3(7)
O1 N6 O2 . . 119.5(7)
O3 N6 O2 . . 120.1(7)
N6 O1 O40 . . 96.3(5)
N6 O2 O40 . . 103.6(4)
N6 O2 O41 . . 96.1(4)
O40 O2 O41 . . 159.9(2)
N6 O3 O41 . . 101.4(5)
C40 O40 O2 . . 109.6(4)
C40 O40 O1 . . 85.9(4)
O2 O40 O1 . . 40.52(13)
C41 O41 O3 . . 90.9(4)
C41 O41 O2 . . 132.3(5)
O3 O41 O2 . . 41.43(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Hg1 N3 2 2.114(4)
Hg1 N3 . 2.114(4)
Hg1 N1 2 2.391(4)
Hg1 N1 . 2.391(4)
Hg2 N5A . 2.241(4)
Hg2 N5A 2 2.241(4)
Hg2 N5 . 2.258(4)
Hg2 N5 2 2.258(4)
Hg3 N3A . 2.089(3)
Hg3 N3A 2 2.089(4)
Hg3 N1A 2 2.388(4)
Hg3 N1A . 2.388(4)
N1 C5 . 1.333(6)
N1 C1 . 1.340(6)
N1A C1A . 1.344(6)
N1A C5A . 1.348(6)
N2 C7 . 1.281(5)
N2 C5 . 1.388(6)
N2A C7A . 1.287(5)
N2A C5A . 1.386(6)
N3 C7 . 1.384(5)
N3 C14 . 1.398(5)
N3A C14A . 1.389(5)
N3A C7A . 1.395(5)
N4 C14 . 1.277(5)
N4 C19 . 1.392(5)
N4A C14A . 1.283(5)
N4A C19A . 1.391(6)
N5 C19 . 1.333(5)
N5 C15 . 1.341(5)
N5A C15A . 1.338(6)
N5A C19A . 1.341(5)
C1 C2 . 1.383(7)
C1 H1 . 0.9300
C1A C2A . 1.368(7)
C1A H1A . 0.9300
C2 C3 . 1.375(7)
C2 H2 . 0.9300
C2A C3A . 1.372(7)
C2A H2A . 0.9300
C3 C4 . 1.362(7)
C3 C6 . 1.508(6)
C3A C4A . 1.376(7)
C3A C6A . 1.518(6)
C4 C5 . 1.399(6)
C4 H4 . 0.9300
C4A C5A . 1.388(6)
C4A H4A . 0.9300
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
C6A H6A1 . 0.9600
C6A H6A2 . 0.9600
C6A H6A3 . 0.9600
C7 C8 . 1.485(6)
C7A C8A . 1.472(6)
C8 C9 . 1.371(6)
C8 C13 . 1.379(6)
C8A C13A . 1.371(6)
C8A C9A . 1.381(6)
C9 C10 . 1.381(6)
C9 H9 . 0.9300
C9A C10A . 1.395(6)
C9A H9A . 0.9300
C10 C11 . 1.391(7)
C10 H10 . 0.9300
C10A C11A . 1.370(7)
C10A H10A . 0.9300
C11 C12 . 1.380(6)
C11 H11 . 0.9300
C11A C12A . 1.381(7)
C11A H11A . 0.9300
C12 C13 . 1.386(6)
C12 H12 . 0.9300
C12A C13A . 1.392(6)
C12A H12A . 0.9300
C13 C14 . 1.471(6)
C13A C14A . 1.475(6)
C15 C16 . 1.373(6)
C15 H15 . 0.9300
C15A C16A . 1.373(6)
C15A H15A . 0.9300
C16 C17 . 1.383(6)
C16 H16 . 0.9300
C16A C17A . 1.386(6)
C16A H16A . 0.9300
C17 C18 . 1.384(6)
C17 C20 . 1.496(6)
C17A C18A . 1.390(6)
C17A C20A . 1.498(6)
C18 C19 . 1.398(6)
C18 H18 . 0.9300
C18A C19A . 1.387(6)
C18A H18A . 0.9300
C20 H20A . 0.9600
C20 H20B . 0.9600
C20 H20C . 0.9600
C20A H20D . 0.9600
C20A H20E . 0.9600
C20A H20F . 0.9600
N6 O1 . 1.211(6)
N6 O3 . 1.218(7)
N6 O2 . 1.245(6)
O1 O40 . 3.137(7)
O2 O40 . 2.976(8)
O2 O41 . 3.060(8)
O3 O41 . 2.967(8)
C40 O40 . 1.432(8)
C41 O41 . 1.384(8)
