#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/43/2014336.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_2014336
loop_
_publ_author_name
'Oh, Myeong-Jin'
'Lee, Yong-Min'
'Lee, Seung Jae'
'Kang, Sung Kwon'
'Choi, Sung-Nak'
_publ_section_title
;
 Tris(1,10-phenanthroline)copper(II) di-μ-iodo-bis(diiodomercurate)
 dimethyl sulfoxide monohydrate
;
_journal_coeditor_code           GA1111
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m51
_journal_page_last               m53
_journal_paper_doi               10.1107/S0108270105043088
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H8 N2)3] [Hg2 I6], C2 H6 O S, H2 O'
_chemical_formula_moiety         'C36 H24 Cu N6 2+, Hg2 I6 2-, C2 H6 O S H2 O'
_chemical_formula_sum            'C38 H32 Cu Hg2 I6 N6 O2 S'
_chemical_formula_weight         1862.88
_chemical_name_common            '[Cu(phen)₃][Hg₂I₆] DMSO H₂O'
_chemical_name_systematic
;
Tris(1,10-phenanthroline)copper(II) di-μ-iodo-bis(diiodomercurate)
dimethyl sulfoxide monohydrate
;
_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                 95.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6628(10)
_cell_length_b                   18.8367(15)
_cell_length_c                   20.1380(16)
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.30
_cell_volume                     4778.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29955
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.808
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0411
_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)+(0.0346P)²+0.3539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5667
_reflns_number_total             9373
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014336
_cod_database_fobs_code          2014336
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_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Hg1 0.53965(3) 0.19334(2) 0.32123(2) 0.07655(14) Uani d . 1 . . Hg
Hg2 0.78518(3) 0.32874(2) 0.34363(2) 0.07752(14) Uani d . 1 . . Hg
I1 0.55199(4) 0.08333(3) 0.23408(3) 0.06933(19) Uani d . 1 . . I
I2 0.36353(5) 0.20453(4) 0.38488(3) 0.0784(2) Uani d . 1 . . I
I3 0.75655(4) 0.42870(3) 0.43599(3) 0.06960(19) Uani d . 1 . . I
I4 0.96517(5) 0.31916(4) 0.28361(3) 0.0737(2) Uani d . 1 . . I
I5 0.58883(5) 0.32360(3) 0.25383(3) 0.07090(19) Uani d . 1 . . I
I6 0.73985(5) 0.19213(3) 0.40651(3) 0.0711(2) Uani d . 1 . . I
Cu 0.15622(6) 0.29850(5) 0.58155(4) 0.0389(2) Uani d . 1 . . Cu
N1 0.1440(5) 0.3743(3) 0.5033(3) 0.0460(16) Uani d . 1 . . N
C2 0.0571(6) 0.4054(4) 0.4771(4) 0.057(2) Uani d . 1 . . C
H2 -0.0064 0.3949 0.4945 0.068 Uiso calc R 1 . . H
C3 0.0554(7) 0.4531(5) 0.4246(5) 0.067(3) Uani d . 1 . . C
H3 -0.0082 0.4727 0.4060 0.080 Uiso calc R 1 . . H
C4 0.1492(8) 0.4706(5) 0.4010(4) 0.068(3) Uani d . 1 . . C
H4 0.1500 0.5032 0.3663 0.081 Uiso calc R 1 . . H
C5 0.2438(7) 0.4399(5) 0.4285(4) 0.056(2) Uani d . 1 . . C
C6 0.3452(8) 0.4548(5) 0.4081(4) 0.072(3) Uani d . 1 . . C
H6 0.3507 0.4861 0.3729 0.087 Uiso calc R 1 . . H
C7 0.4340(7) 0.4249(6) 0.4382(5) 0.083(3) Uani d . 1 . . C
H7 0.4993 0.4372 0.4241 0.100 Uiso calc R 1 . . H
C8 0.4309(6) 0.3755(5) 0.4903(5) 0.062(2) Uani d . 1 . . C
C9 0.5206(7) 0.3423(6) 0.5237(6) 0.082(3) Uani d . 1 . . C
H9 0.5879 0.3526 0.5116 0.098 Uiso calc R 1 . . H
C10 0.5091(7) 0.2949(6) 0.5738(5) 0.080(3) Uani d . 1 . . C
H10 0.5678 0.2716 0.5951 0.096 Uiso calc R 1 . . H
C11 0.4087(6) 0.2823(5) 0.5923(4) 0.061(2) Uani d . 1 . . C
H11 0.4019 0.2515 0.6278 0.073 Uiso calc R 1 . . H
N12 0.3214(5) 0.3117(3) 0.5623(3) 0.0476(16) Uani d . 1 . . N
C13 0.3319(6) 0.3581(4) 0.5128(4) 0.0439(19) Uani d . 1 . . C
C14 0.2377(5) 0.3908(4) 0.4809(4) 0.0406(18) Uani d . 1 . . C
N15 0.1630(5) 0.3753(3) 0.6562(3) 0.0441(16) Uani d . 1 . . N
C16 0.2451(7) 0.4128(5) 0.6784(5) 0.065(2) Uani d . 1 . . C
H16 0.3080 0.4059 0.6592 0.078 Uiso calc R 1 . . H
C17 0.2441(7) 0.4630(5) 0.7297(5) 0.068(3) Uani d . 1 . . C
H17 0.3046 0.4890 0.7442 0.081 Uiso calc R 1 . . H
C18 0.1518(7) 0.4722(5) 0.7575(4) 0.063(2) Uani d . 1 . . C
H18 0.1488 0.5048 0.7920 0.075 Uiso calc R 1 . . H
C19 0.0624(6) 0.4340(4) 0.7351(4) 0.047(2) Uani d . 1 . . C
C20 -0.0380(7) 0.4388(5) 0.7629(4) 0.060(2) Uani d . 1 . . C
H20 -0.0440 0.4700 0.7981 0.072 Uiso calc R 1 . . H
C21 -0.1224(6) 0.4004(5) 0.7401(4) 0.061(2) Uani d . 1 . . C
H21 -0.1857 0.4054 0.7594 0.073 Uiso calc R 1 . . H
C22 -0.1166(6) 0.3513(4) 0.6859(4) 0.050(2) Uani d . 1 . . C
C23 -0.2007(6) 0.3089(5) 0.6582(5) 0.067(3) Uani d . 1 . . C
H23 -0.2658 0.3105 0.6758 0.080 Uiso calc R 1 . . H
C24 -0.1876(7) 0.2659(5) 0.6064(5) 0.071(3) Uani d . 1 . . C
H24 -0.2434 0.2377 0.5879 0.085 Uiso calc R 1 . . H
C25 -0.0907(7) 0.2640(4) 0.5809(4) 0.061(2) Uani d . 1 . . C
H25 -0.0830 0.2347 0.5445 0.073 Uiso calc R 1 . . H
N26 -0.0084(5) 0.3016(3) 0.6058(3) 0.0483(16) Uani d . 1 . . N
C27 -0.0208(6) 0.3460(4) 0.6576(4) 0.048(2) Uani d . 1 . . C
C28 0.0714(5) 0.3857(4) 0.6834(4) 0.0419(18) Uani d . 1 . . C
N29 0.1277(5) 0.2120(3) 0.5166(3) 0.0494(16) Uani d . 1 . . N
C30 0.0904(6) 0.2128(5) 0.4529(4) 0.060(2) Uani d . 1 . . C
H30 0.0767 0.2563 0.4319 0.072 Uiso calc R 1 . . H
C31 0.0707(7) 0.1506(6) 0.4162(4) 0.072(3) Uani d . 1 . . C
H31 0.0407 0.1527 0.3722 0.086 Uiso calc R 1 . . H
C32 0.0954(7) 0.0881(5) 0.4449(5) 0.072(3) Uani d . 1 . . C
H32 0.0836 0.0466 0.4202 0.086 Uiso calc R 1 . . H
C33 0.1385(6) 0.0839(4) 0.5114(4) 0.053(2) Uani d . 1 . . C
C34 0.1698(7) 0.0200(5) 0.5461(5) 0.071(3) Uani d . 1 . . C
H34 0.1634 -0.0229 0.5232 0.085 Uiso calc R 1 . . H
C35 0.2084(7) 0.0201(5) 0.6110(5) 0.068(3) Uani d . 1 . . C
H35 0.2278 -0.0226 0.6321 0.082 Uiso calc R 1 . . H
C36 0.2197(6) 0.0848(5) 0.6474(4) 0.055(2) Uani d . 1 . . C
C37 0.2587(7) 0.0885(5) 0.7136(5) 0.070(3) Uani d . 1 . . C
H37 0.2819 0.0475 0.7362 0.084 Uiso calc R 1 . . H
C38 0.2634(7) 0.1515(5) 0.7459(4) 0.067(3) Uani d . 1 . . C
H38 0.2885 0.1533 0.7909 0.081 Uiso calc R 1 . . H
C39 0.2309(6) 0.2144(5) 0.7122(4) 0.056(2) Uani d . 1 . . C
H39 0.2336 0.2574 0.7350 0.067 Uiso calc R 1 . . H
N40 0.1962(4) 0.2124(3) 0.6477(3) 0.0465(16) Uani d . 1 . . N
C41 0.1902(5) 0.1492(4) 0.6155(4) 0.0447(19) Uani d . 1 . . C
C42 0.1513(5) 0.1485(4) 0.5462(4) 0.0454(19) Uani d . 1 . . C
S 0.6139(3) 0.4490(2) 0.05364(17) 0.1205(12) Uani d . 1 . . S
C43 0.5597(8) 0.4968(6) 0.1164(6) 0.116(4) Uani d . 1 . . C
H43A 0.6021 0.5382 0.1274 0.174 Uiso calc R 1 . . H
H43B 0.5586 0.4675 0.1553 0.174 Uiso calc R 1 . . H
H43C 0.4886 0.5110 0.1010 0.174 Uiso calc R 1 . . H
C44 0.5211(9) 0.3839(7) 0.0498(7) 0.148(5) Uani d . 1 . . C
H44A 0.5354 0.3501 0.0163 0.222 Uiso calc R 1 . . H
H44B 0.4521 0.4043 0.0388 0.222 Uiso calc R 1 . . H
H44C 0.5233 0.3606 0.0923 0.222 Uiso calc R 1 . . H
O1 0.7139(9) 0.4193(6) 0.0868(6) 0.198(5) Uani d . 1 . . O
O2W 0.9239(7) 0.4118(5) 0.1136(5) 0.131(3) Uani d D 1 . . O
H2W 0.857(5) 0.398(9) 0.116(9) 0.197 Uiso d D 1 . . H
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_publ_flag
N1 Cu N12 77.9(2) yes
N1 Cu N15 93.6(2) ?
N1 Cu N26 98.5(2) ?
N1 Cu N29 93.7(2) ?
N1 Cu N40 166.8(2) yes
N12 Cu N15 94.5(2) ?
N12 Cu N26 171.5(2) yes
N12 Cu N29 94.9(2) ?
N12 Cu N40 91.5(2) ?
N15 Cu N26 78.0(2) yes
N15 Cu N29 169.1(2) yes
N15 Cu N40 95.1(2) ?
N26 Cu N29 93.0(2) ?
N26 Cu N40 93.0(2) ?
N29 Cu N40 79.2(2) yes
I1 Hg1 I2 118.02(2) yes
I1 Hg1 I5 108.19(2) ?
I1 Hg1 I6 105.66(2) ?
I2 Hg1 I5 112.57(2) ?
I2 Hg1 I6 115.68(3) ?
I5 Hg1 I6 93.86(2) yes
I3 Hg2 I4 122.37(2) yes
I3 Hg2 I5 106.53(2) ?
I3 Hg2 I6 105.52(3) ?
I4 Hg2 I5 115.20(2) ?
I4 Hg2 I6 110.15(2) ?
I5 Hg2 I6 92.661(19) yes
Hg1 I5 Hg2 87.016(19) yes
Hg1 I6 Hg2 86.309(19) yes
C2 N1 C14 119.7(7) ?
C2 N1 Cu 126.5(6) ?
C14 N1 Cu 113.8(5) ?
N1 C2 C3 123.0(8) ?
N1 C2 H2 118.5 ?
C3 C2 H2 118.5 ?
C4 C3 C2 118.5(8) ?
C4 C3 H3 120.8 ?
C2 C3 H3 120.8 ?
C3 C4 C5 120.3(8) ?
C3 C4 H4 119.9 ?
C5 C4 H4 119.9 ?
C4 C5 C14 117.4(8) ?
C4 C5 C6 124.9(9) ?
C14 C5 C6 117.7(8) ?
C7 C6 C5 121.9(8) ?
C7 C6 H6 119.0 ?
C5 C6 H6 119.0 ?
C6 C7 C8 121.9(8) ?
C6 C7 H7 119.1 ?
C8 C7 H7 119.1 ?
C7 C8 C9 124.7(8) ?
C7 C8 C13 119.0(8) ?
C9 C8 C13 116.3(8) ?
C10 C9 C8 120.1(8) ?
C10 C9 H9 119.9 ?
C8 C9 H9 119.9 ?
C9 C10 C11 118.8(8) ?
C9 C10 H10 120.6 ?
C11 C10 H10 120.6 ?
N12 C11 C10 123.6(9) ?
N12 C11 H11 118.2 ?
C10 C11 H11 118.2 ?
C11 N12 C13 118.0(7) ?
C11 N12 Cu 130.0(6) ?
C13 N12 Cu 112.0(5) ?
N12 C13 C8 123.1(7) ?
N12 C13 C14 118.1(7) ?
C8 C13 C14 118.8(7) ?
N1 C14 C5 121.1(7) ?
N1 C14 C13 118.2(7) ?
C5 C14 C13 120.7(7) ?
C16 N15 C28 118.3(7) ?
C16 N15 Cu 126.9(6) ?
C28 N15 Cu 114.8(5) ?
N15 C16 C17 123.7(8) ?
N15 C16 H16 118.1 ?
C17 C16 H16 118.1 ?
C18 C17 C16 117.5(8) ?
C18 C17 H17 121.2 ?
C16 C17 H17 121.2 ?
C17 C18 C19 120.8(8) ?
C17 C18 H18 119.6 ?
C19 C18 H18 119.6 ?
C18 C19 C28 117.2(7) ?
C18 C19 C20 124.5(8) ?
C28 C19 C20 118.2(7) ?
C21 C20 C19 122.6(8) ?
C21 C20 H20 118.7 ?
C19 C20 H20 118.7 ?
C20 C21 C22 120.6(8) ?
C20 C21 H21 119.7 ?
C22 C21 H21 119.7 ?
C27 C22 C23 117.0(8) ?
C27 C22 C21 118.0(7) ?
C23 C22 C21 125.0(8) ?
C24 C23 C22 120.3(8) ?
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C23 C24 C25 119.2(8) ?
C23 C24 H24 120.4 ?
C25 C24 H24 120.4 ?
N26 C25 C24 123.1(8) ?
N26 C25 H25 118.5 ?
C24 C25 H25 118.5 ?
C25 N26 C27 118.3(7) ?
C25 N26 Cu 129.5(6) ?
C27 N26 Cu 112.0(5) ?
N26 C27 C22 122.0(7) ?
N26 C27 C28 116.4(7) ?
C22 C27 C28 121.5(8) ?
N15 C28 C19 122.5(7) ?
N15 C28 C27 118.6(7) ?
C19 C28 C27 118.9(7) ?
C30 N29 C42 118.6(7) ?
C30 N29 Cu 128.2(6) ?
C42 N29 Cu 113.2(5) ?
N29 C30 C31 122.2(8) ?
N29 C30 H30 118.9 ?
C31 C30 H30 118.9 ?
C32 C31 C30 119.3(9) ?
C32 C31 H31 120.3 ?
C30 C31 H31 120.3 ?
C31 C32 C33 121.1(9) ?
C31 C32 H32 119.4 ?
C33 C32 H32 119.4 ?
C32 C33 C42 116.3(8) ?
C32 C33 C34 125.4(9) ?
C42 C33 C34 118.2(8) ?
C35 C34 C33 122.0(8) ?
C35 C34 H34 119.0 ?
C33 C34 H34 119.0 ?
C34 C35 C36 120.5(8) ?
C34 C35 H35 119.7 ?
C36 C35 H35 119.7 ?
C37 C36 C41 116.8(8) ?
C37 C36 C35 123.5(8) ?
C41 C36 C35 119.7(8) ?
C38 C37 C36 120.4(9) ?
C38 C37 H37 119.8 ?
C36 C37 H37 119.8 ?
C37 C38 C39 120.6(8) ?
C37 C38 H38 119.7 ?
C39 C38 H38 119.7 ?
N40 C39 C38 120.1(8) ?
N40 C39 H39 120.0 ?
C38 C39 H39 120.0 ?
C39 N40 C41 119.3(7) ?
C39 N40 Cu 128.6(6) ?
C41 N40 Cu 111.9(5) ?
N40 C41 C36 122.7(7) ?
N40 C41 C42 118.2(7) ?
C36 C41 C42 119.1(7) ?
N29 C42 C33 122.3(7) ?
N29 C42 C41 117.3(7) ?
C33 C42 C41 120.4(7) ?
O1 S C44 107.7(7) ?
O1 S C43 104.4(7) ?
C44 S C43 94.8(6) ?
S C43 H43A 109.5 ?
S C43 H43B 109.5 ?
H43A C43 H43B 109.5 ?
S C43 H43C 109.5 ?
H43A C43 H43C 109.5 ?
H43B C43 H43C 109.5 ?
S C44 H44A 109.5 ?
S C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
S C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 . 2.120(6) yes
Cu N12 . 2.179(6) yes
Cu N15 . 2.082(6) yes
Cu N26 . 2.189(6) yes
Cu N29 . 2.098(6) yes
Cu N40 . 2.128(6) yes
Hg1 I1 . 2.7301(7) yes
Hg1 I2 . 2.6903(8) yes
Hg1 I5 . 2.9020(8) yes
Hg1 I6 . 2.9151(7) yes
Hg2 I3 . 2.6967(7) yes
Hg2 I4 . 2.6914(8) yes
Hg2 I5 . 2.9248(7) yes
Hg2 I6 . 2.9499(8) yes
N1 C2 . 1.309(9) ?
N1 C14 . 1.347(8) ?
C2 C3 . 1.386(12) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.364(12) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.393(11) ?
C4 H4 . 0.9300 ?
C5 C14 . 1.413(10) ?
C5 C6 . 1.416(11) ?
C6 C7 . 1.346(12) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.406(12) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.407(11) ?
C8 C13 . 1.415(10) ?
C9 C10 . 1.366(13) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.382(11) ?
C10 H10 . 0.9300 ?
C11 N12 . 1.326(9) ?
C11 H11 . 0.9300 ?
N12 C13 . 1.343(9) ?
C13 C14 . 1.435(10) ?
N15 C16 . 1.297(10) ?
N15 C28 . 1.346(9) ?
C16 C17 . 1.401(12) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.358(11) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.379(10) ?
C18 H18 . 0.9300 ?
C19 C28 . 1.396(10) ?
C19 C20 . 1.442(11) ?
C20 C21 . 1.335(11) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.438(11) ?
C21 H21 . 0.9300 ?
C22 C27 . 1.395(10) ?
C22 C23 . 1.401(11) ?
C23 C24 . 1.345(12) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.377(11) ?
C24 H24 . 0.9300 ?
C25 N26 . 1.317(9) ?
C25 H25 . 0.9300 ?
N26 C27 . 1.358(9) ?
C27 C28 . 1.439(10) ?
N29 C30 . 1.320(9) ?
N29 C42 . 1.357(9) ?
C30 C31 . 1.394(12) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.335(12) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.396(11) ?
C32 H32 . 0.9300 ?
C33 C42 . 1.406(10) ?
C33 C34 . 1.426(11) ?
C34 C35 . 1.350(12) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.422(11) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.375(11) ?
C36 C41 . 1.406(10) ?
C37 C38 . 1.352(12) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.406(11) ?
C38 H38 . 0.9300 ?
C39 N40 . 1.329(9) ?
C39 H39 . 0.9300 ?
N40 C41 . 1.353(9) ?
C41 C42 . 1.432(10) ?
S O1 . 1.480(10) ?
S C44 . 1.694(11) ?
S C43 . 1.748(12) ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
O2W H2W . 0.89(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2W H2W O1 . 0.89(8) 1.89(10) 2.664(14) 144(15)
C4 H4 C~g~ 3_566 0.93 2.74 3.619(10) 160
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
I2 Hg1 I5 Hg2 116.86(2)
I1 Hg1 I5 Hg2 -110.91(2)
I6 Hg1 I5 Hg2 -3.03(2)
I4 Hg2 I5 Hg1 116.76(3)
I3 Hg2 I5 Hg1 -104.05(3)
I6 Hg2 I5 Hg1 2.99(2)
I2 Hg1 I6 Hg2 -114.34(3)
I1 Hg1 I6 Hg2 113.12(2)
I5 Hg1 I6 Hg2 3.01(2)
I4 Hg2 I6 Hg1 -121.08(2)
I3 Hg2 I6 Hg1 104.99(2)
I5 Hg2 I6 Hg1 -2.98(2)
N15 Cu N1 C2 -84.0(6)
N29 Cu N1 C2 88.0(6)
N40 Cu N1 C2 145.1(9)
N12 Cu N1 C2 -177.8(7)
N26 Cu N1 C2 -5.6(7)
N15 Cu N1 C14 95.2(5)
N29 Cu N1 C14 -92.8(5)
N40 Cu N1 C14 -35.7(13)
N12 Cu N1 C14 1.4(5)
N26 Cu N1 C14 173.6(5)
C14 N1 C2 C3 2.7(12)
Cu N1 C2 C3 -178.1(6)
N1 C2 C3 C4 -2.7(13)
C2 C3 C4 C5 1.2(13)
C3 C4 C5 C14 0.0(12)
C3 C4 C5 C6 -179.5(9)
C4 C5 C6 C7 177.9(9)
C14 C5 C6 C7 -1.6(14)
C5 C6 C7 C8 2.0(16)
C6 C7 C8 C9 179.9(10)
C6 C7 C8 C13 -1.6(16)
C7 C8 C9 C10 -180.0(11)
C13 C8 C9 C10 1.5(14)
C8 C9 C10 C11 -2.2(16)
C9 C10 C11 N12 2.7(16)
C10 C11 N12 C13 -2.4(12)
C10 C11 N12 Cu 178.8(7)
N15 Cu N12 C11 85.4(7)
N29 Cu N12 C11 -89.1(7)
N1 Cu N12 C11 178.2(7)
N40 Cu N12 C11 -9.8(7)
N15 Cu N12 C13 -93.4(5)
N29 Cu N12 C13 92.1(5)
N1 Cu N12 C13 -0.6(5)
N40 Cu N12 C13 171.4(5)
C11 N12 C13 C8 1.7(11)
Cu N12 C13 C8 -179.3(6)
C11 N12 C13 C14 -179.1(7)
Cu N12 C13 C14 -0.2(8)
C7 C8 C13 N12 -179.9(8)
C9 C8 C13 N12 -1.3(12)
C7 C8 C13 C14 1.0(12)
C9 C8 C13 C14 179.6(8)
C2 N1 C14 C5 -1.4(11)
Cu N1 C14 C5 179.4(6)
C2 N1 C14 C13 177.3(7)
Cu N1 C14 C13 -2.0(8)
C4 C5 C14 N1 0.0(11)
C6 C5 C14 N1 179.6(7)
C4 C5 C14 C13 -178.6(7)
C6 C5 C14 C13 0.9(11)
N12 C13 C14 N1 1.5(10)
C8 C13 C14 N1 -179.3(7)
N12 C13 C14 C5 -179.9(7)
C8 C13 C14 C5 -0.7(11)
N29 Cu N15 C16 148.8(11)
N1 Cu N15 C16 -79.0(7)
N40 Cu N15 C16 91.0(7)
N12 Cu N15 C16 -0.9(7)
N26 Cu N15 C16 -176.9(7)
N29 Cu N15 C28 -31.0(15)
N1 Cu N15 C28 101.2(5)
N40 Cu N15 C28 -88.8(5)
N12 Cu N15 C28 179.4(5)
N26 Cu N15 C28 3.3(5)
C28 N15 C16 C17 0.8(12)
Cu N15 C16 C17 -179.0(6)
N15 C16 C17 C18 0.3(14)
C16 C17 C18 C19 -0.7(13)
C17 C18 C19 C28 0.2(12)
C17 C18 C19 C20 178.1(8)
C18 C19 C20 C21 -179.5(8)
C28 C19 C20 C21 -1.5(12)
C19 C20 C21 C22 0.3(13)
C20 C21 C22 C27 -1.0(12)
C20 C21 C22 C23 -179.6(8)
C27 C22 C23 C24 -0.4(13)
C21 C22 C23 C24 178.3(8)
C22 C23 C24 C25 0.1(14)
C23 C24 C25 N26 1.2(14)
C24 C25 N26 C27 -2.1(12)
C24 C25 N26 Cu 172.3(6)
N15 Cu N26 C25 -178.7(7)
N29 Cu N26 C25 -4.9(7)
N1 Cu N26 C25 89.4(7)
N40 Cu N26 C25 -84.2(7)
N15 Cu N26 C27 -4.1(5)
N29 Cu N26 C27 169.8(5)
N1 Cu N26 C27 -95.9(5)
N40 Cu N26 C27 90.5(5)
C25 N26 C27 C22 1.7(11)
Cu N26 C27 C22 -173.7(6)
C25 N26 C27 C28 179.6(6)
Cu N26 C27 C28 4.2(8)
C23 C22 C27 N26 -0.5(11)
C21 C22 C27 N26 -179.3(7)
C23 C22 C27 C28 -178.3(7)
C21 C22 C27 C28 2.9(11)
C16 N15 C28 C19 -1.4(11)
Cu N15 C28 C19 178.4(5)
C16 N15 C28 C27 178.1(7)
Cu N15 C28 C27 -2.1(8)
C18 C19 C28 N15 0.9(11)
C20 C19 C28 N15 -177.2(7)
C18 C19 C28 C27 -178.5(7)
C20 C19 C28 C27 3.4(11)
N26 C27 C28 N15 -1.6(10)
C22 C27 C28 N15 176.3(7)
N26 C27 C28 C19 177.9(7)
C22 C27 C28 C19 -4.2(11)
N15 Cu N29 C30 118.1(12)
N1 Cu N29 C30 -14.0(7)
N40 Cu N29 C30 177.2(7)
N12 Cu N29 C30 -92.2(7)
N26 Cu N29 C30 84.7(7)
N15 Cu N29 C42 -61.4(14)
N1 Cu N29 C42 166.5(5)
N40 Cu N29 C42 -2.3(5)
N12 Cu N29 C42 88.3(5)
N26 Cu N29 C42 -94.8(5)
C42 N29 C30 C31 2.5(12)
Cu N29 C30 C31 -177.0(6)
N29 C30 C31 C32 -3.6(14)
C30 C31 C32 C33 1.2(15)
C31 C32 C33 C42 1.8(13)
C31 C32 C33 C34 -178.4(9)
C32 C33 C34 C35 -178.2(9)
C42 C33 C34 C35 1.6(13)
C33 C34 C35 C36 -0.3(14)
C34 C35 C36 C37 -179.9(9)
C34 C35 C36 C41 0.2(13)
C41 C36 C37 C38 2.6(13)
C35 C36 C37 C38 -177.4(9)
C36 C37 C38 C39 -1.4(14)
C37 C38 C39 N40 -0.8(13)
C38 C39 N40 C41 1.6(11)
C38 C39 N40 Cu -173.5(6)
N15 Cu N40 C39 -10.1(7)
N29 Cu N40 C39 179.3(7)
N1 Cu N40 C39 120.7(11)
N12 Cu N40 C39 84.5(7)
N26 Cu N40 C39 -88.3(7)
N15 Cu N40 C41 174.4(5)
N29 Cu N40 C41 3.8(5)
N1 Cu N40 C41 -54.7(12)
N12 Cu N40 C41 -90.9(5)
N26 Cu N40 C41 96.3(5)
C39 N40 C41 C36 -0.4(11)
Cu N40 C41 C36 175.6(6)
C39 N40 C41 C42 179.2(7)
Cu N40 C41 C42 -4.8(8)
C37 C36 C41 N40 -1.8(12)
C35 C36 C41 N40 178.2(7)
C37 C36 C41 C42 178.7(7)
C35 C36 C41 C42 -1.4(11)
C30 N29 C42 C33 0.8(11)
Cu N29 C42 C33 -179.6(6)
C30 N29 C42 C41 -179.1(7)
Cu N29 C42 C41 0.5(8)
C32 C33 C42 N29 -2.9(12)
C34 C33 C42 N29 177.3(7)
C32 C33 C42 C41 177.0(7)
C34 C33 C42 C41 -2.8(11)
N40 C41 C42 N29 3.1(10)
C36 C41 C42 N29 -177.3(7)
N40 C41 C42 C33 -176.9(7)
C36 C41 C42 C33 2.7(11)
