#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304539.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_4304539
loop_
_publ_author_name
'Koji Baba'
'Taka-aki Okamura'
'Hitoshi Yamamoto'
'Tetsuo Yamamoto'
'Norikazu Ueyama'
_publ_contact_author_address
;
Department of Macromolecular Science, Graduate School of Science
Osaka University
Toyonaka, Osaka 560-0043, Japan
;
_publ_contact_author_email       tokamura@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6850-5474
_publ_contact_author_name        'Taka-aki Okamura'
_publ_contact_author_phone       +81-6-6850-5451
_publ_section_title
;
Zinc, Cadmium, and Mercury 1,2-Benzenedithiolates with Intramolecular
NH...S Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2837
_journal_page_last               2848
_journal_paper_doi               10.1021/ic702037k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C29.50 H52.25 Hg N2.75 O S4 '
_chemical_formula_sum            'C29.5 H52.25 Hg N2.75 O S4'
_chemical_formula_weight         790.32
_chemical_name_systematic
; 
(NEt4)2[Hg(bdt)2]-3/4(CH3CN)-H2O 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Mon Jul  3 09:16:11 2006'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.064(2)
_cell_angle_beta                 112.208(2)
_cell_angle_gamma                97.1440(10)
_cell_formula_units_Z            4
_cell_length_a                   17.0547(7)
_cell_length_b                   17.6005(6)
_cell_length_c                   14.0856(6)
_cell_measurement_reflns_used    19251
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3802.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    4.290
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.715
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         13226
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0569
_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)+(0.0816P)²+4.6368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                8086
_reflns_number_total             13226
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic702037k-file003_4.cif
_cod_data_source_block           13-3/4(CH3CN)-H2O
_cod_original_formula_sum        'C29.50 H52.25 Hg N2.75 O S4'
_cod_database_code               4304539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.29036(2) 0.254386(19) 0.68918(3) 0.07209(15) Uani 1 1 d . . .
Hg2 Hg 0.82838(2) 0.30285(2) 0.65476(4) 0.09221(19) Uani 1 1 d . . .
S1 S 0.35805(16) 0.38567(12) 0.8091(2) 0.0773(7) Uani 1 1 d . . .
S2 S 0.36342(15) 0.19535(12) 0.8461(2) 0.0742(7) Uani 1 1 d . . .
S3 S 0.13076(15) 0.21141(13) 0.5900(2) 0.0768(7) Uani 1 1 d . . .
S4 S 0.30304(15) 0.22294(14) 0.5157(2) 0.0747(7) Uani 1 1 d . . .
S5 S 0.8812(2) 0.41577(14) 0.8052(3) 0.0962(9) Uani 1 1 d . . .
S6 S 0.84655(17) 0.21501(15) 0.7867(3) 0.1064(11) Uani 1 1 d . . .
S7 S 0.68268(15) 0.27588(16) 0.5007(3) 0.1008(10) Uani 1 1 d . . .
S8 S 0.89366(14) 0.29144(13) 0.5238(3) 0.0882(9) Uani 1 1 d . . .
N1 N 0.1510(5) 0.2843(7) 0.9462(7) 0.101(3) Uani 1 1 d . . .
N2 N 0.6173(5) 0.2971(7) 0.8344(9) 0.113(4) Uani 1 1 d . . .
N3 N 0.7707(5) 0.0262(4) 0.4417(8) 0.086(2) Uani 1 1 d . . .
N4 N 0.2266(9) 0.4709(6) 0.5253(9) 0.064(4) Uani 0.581(10) 1 d PD . .
N4B N 0.1651(11) 0.4616(8) 0.4890(13) 0.059(5) Uani 0.419(10) 1 d PD . .
N5 N 0.435(4) 0.4495(17) 0.386(5) 0.83(6) Uani 1 1 d DU . .
N6 N -0.176(2) 0.0125(15) -0.148(3) 0.186(13) Uani 0.50 1 d PDU . .
C1 C 0.4018(5) 0.3583(5) 0.9307(8) 0.066(2) Uani 1 1 d . . .
C2 C 0.4059(5) 0.2800(5) 0.9435(8) 0.068(2) Uani 1 1 d . . .
C3 C 0.4488(6) 0.2709(6) 1.0496(10) 0.086(3) Uani 1 1 d . . .
H1 H 0.4540 0.2196 1.0616 0.103 Uiso 1 1 calc R . .
C4 C 0.4833(7) 0.3330(7) 1.1364(9) 0.091(3) Uani 1 1 d . . .
H2 H 0.5111 0.3229 1.2045 0.110 Uiso 1 1 calc R . .
C5 C 0.4776(7) 0.4087(7) 1.1245(10) 0.096(3) Uani 1 1 d . . .
H3 H 0.4997 0.4513 1.1828 0.115 Uiso 1 1 calc R . .
C6 C 0.4374(6) 0.4194(5) 1.0218(10) 0.084(3) Uani 1 1 d . . .
H4 H 0.4336 0.4714 1.0120 0.101 Uiso 1 1 calc R . .
C7 C 0.1229(6) 0.1964(4) 0.4614(8) 0.069(2) Uani 1 1 d . . .
C8 C 0.1927(6) 0.1990(5) 0.4296(8) 0.069(2) Uani 1 1 d . . .
C9 C 0.1739(7) 0.1833(7) 0.3231(10) 0.092(3) Uani 1 1 d . . .
H5 H 0.2204 0.1852 0.3014 0.111 Uiso 1 1 calc R . .
C10 C 0.0899(11) 0.1648(9) 0.2466(12) 0.123(4) Uani 1 1 d . . .
H6 H 0.0792 0.1538 0.1744 0.147 Uiso 1 1 calc R . .
C11 C 0.0248(8) 0.1629(7) 0.2773(12) 0.109(4) Uani 1 1 d . . .
H7 H -0.0328 0.1509 0.2259 0.131 Uiso 1 1 calc R . .
C12 C 0.0390(7) 0.1777(6) 0.3814(11) 0.090(3) Uani 1 1 d . . .
H8 H -0.0091 0.1752 0.4000 0.107 Uiso 1 1 calc R . .
C13 C 0.8978(6) 0.3677(6) 0.9113(12) 0.090(3) Uani 1 1 d . . .
C14 C 0.8833(6) 0.2863(6) 0.9040(11) 0.095(4) Uani 1 1 d . . .
C15 C 0.9010(7) 0.2588(10) 0.9996(16) 0.131(6) Uani 1 1 d . . .
H9 H 0.8921 0.2041 0.9969 0.157 Uiso 1 1 calc R . .
C16 C 0.9303(9) 0.3085(12) 1.0946(14) 0.129(6) Uani 1 1 d . . .
H10 H 0.9418 0.2885 1.1567 0.155 Uiso 1 1 calc R . .
C17 C 0.9432(8) 0.3897(9) 1.0994(14) 0.117(4) Uani 1 1 d . . .
H11 H 0.9630 0.4253 1.1646 0.140 Uiso 1 1 calc R . .
C18 C 0.9267(7) 0.4164(8) 1.0081(12) 0.099(4) Uani 1 1 d . . .
H12 H 0.9358 0.4713 1.0119 0.119 Uiso 1 1 calc R . .
C19 C 0.7149(6) 0.2570(6) 0.3960(11) 0.097(4) Uani 1 1 d . . .
C20 C 0.8021(6) 0.2655(5) 0.4041(11) 0.082(3) Uani 1 1 d . . .
C21 C 0.8165(7) 0.2515(6) 0.3143(12) 0.097(4) Uani 1 1 d . . .
H13 H 0.8745 0.2599 0.3207 0.116 Uiso 1 1 calc R . .
C22 C 0.7501(9) 0.2254(8) 0.2126(14) 0.124(5) Uani 1 1 d . . .
H14 H 0.7623 0.2155 0.1520 0.149 Uiso 1 1 calc R . .
C23 C 0.6659(9) 0.2148(9) 0.2064(15) 0.136(6) Uani 1 1 d . . .
H15 H 0.6190 0.1971 0.1400 0.163 Uiso 1 1 calc R . .
C24 C 0.6492(8) 0.2298(8) 0.2951(15) 0.120(5) Uani 1 1 d . . .
H16 H 0.5909 0.2212 0.2876 0.144 Uiso 1 1 calc R . .
C31 C 0.2358(6) 0.2587(7) 1.0093(9) 0.096(3) Uani 1 1 d . . .
H17 H 0.2485 0.2206 0.9609 0.116 Uiso 1 1 calc R . .
H18 H 0.2833 0.3050 1.0362 0.116 Uiso 1 1 calc R . .
C32 C 0.2363(10) 0.2221(10) 1.1014(11) 0.152(6) Uani 1 1 d . . .
H19 H 0.2926 0.2080 1.1362 0.182 Uiso 1 1 calc R . .
H20 H 0.1910 0.1750 1.0758 0.182 Uiso 1 1 calc R . .
H21 H 0.2256 0.2597 1.1513 0.182 Uiso 1 1 calc R . .
C33 C 0.0784(8) 0.2061(12) 0.9034(13) 0.155(7) Uani 1 1 d . . .
H22 H 0.0798 0.1824 0.9637 0.186 Uiso 1 1 calc R . .
H23 H 0.0211 0.2206 0.8721 0.186 Uiso 1 1 calc R . .
C34 C 0.0867(12) 0.1488(13) 0.8278(15) 0.216(11) Uani 1 1 d . . .
H24 H 0.0395 0.1036 0.8055 0.260 Uiso 1 1 calc R . .
H25 H 0.1421 0.1321 0.8587 0.260 Uiso 1 1 calc R . .
H26 H 0.0844 0.1711 0.7671 0.260 Uiso 1 1 calc R . .
C35 C 0.1285(8) 0.3373(11) 1.0171(10) 0.141(7) Uani 1 1 d . . .
H27 H 0.1247 0.3116 1.0738 0.169 Uiso 1 1 calc R . .
H28 H 0.0714 0.3498 0.9782 0.169 Uiso 1 1 calc R . .
C36 C 0.2009(12) 0.4172(10) 1.0671(11) 0.148(6) Uani 1 1 d . . .
H29 H 0.1847 0.4528 1.1135 0.177 Uiso 1 1 calc R . .
H30 H 0.2047 0.4424 1.0108 0.177 Uiso 1 1 calc R . .
H31 H 0.2570 0.4048 1.1073 0.177 Uiso 1 1 calc R . .
C37 C 0.1635(8) 0.3123(10) 0.8584(10) 0.126(5) Uani 1 1 d . . .
H32 H 0.1748 0.2691 0.8153 0.151 Uiso 1 1 calc R . .
H33 H 0.2150 0.3550 0.8865 0.151 Uiso 1 1 calc R . .
C38 C 0.0866(11) 0.3418(13) 0.7900(13) 0.191(9) Uani 1 1 d . . .
H34 H 0.0990 0.3616 0.7345 0.229 Uiso 1 1 calc R . .
H35 H 0.0746 0.3841 0.8326 0.229 Uiso 1 1 calc R . .
H36 H 0.0362 0.2990 0.7586 0.229 Uiso 1 1 calc R . .
C41 C 0.6708(8) 0.3482(8) 0.7971(12) 0.117(4) Uani 1 1 d . . .
H37 H 0.7258 0.3726 0.8572 0.140 Uiso 1 1 calc R . .
H38 H 0.6848 0.3149 0.7453 0.140 Uiso 1 1 calc R . .
C42 C 0.6315(13) 0.4109(11) 0.7487(16) 0.198(9) Uani 1 1 d . . .
H39 H 0.6712 0.4403 0.7256 0.237 Uiso 1 1 calc R . .
H40 H 0.6200 0.4461 0.8002 0.237 Uiso 1 1 calc R . .
H41 H 0.5772 0.3877 0.6883 0.237 Uiso 1 1 calc R . .
C43 C 0.6702(7) 0.2396(9) 0.8787(13) 0.132(5) Uani 1 1 d . . .
H42 H 0.7238 0.2678 0.9384 0.158 Uiso 1 1 calc R . .
H43 H 0.6867 0.2124 0.8247 0.158 Uiso 1 1 calc R . .
C44 C 0.6222(12) 0.1782(10) 0.9163(13) 0.177(8) Uani 1 1 d . . .
H44 H 0.6594 0.1413 0.9437 0.213 Uiso 1 1 calc R . .
H45 H 0.5691 0.1497 0.8573 0.213 Uiso 1 1 calc R . .
H46 H 0.6075 0.2046 0.9716 0.213 Uiso 1 1 calc R . .
C45 C 0.5983(11) 0.3445(13) 0.9181(16) 0.171(9) Uani 1 1 d . . .
H47 H 0.5666 0.3845 0.8872 0.205 Uiso 1 1 calc R . .
H48 H 0.5587 0.3092 0.9364 0.205 Uiso 1 1 calc R . .
C46 C 0.6726(16) 0.3854(13) 1.0178(16) 0.205(11) Uani 1 1 d . . .
H49 H 0.6510 0.4135 1.0650 0.246 Uiso 1 1 calc R . .
H50 H 0.7116 0.4226 1.0023 0.246 Uiso 1 1 calc R . .
H51 H 0.7040 0.3468 1.0514 0.246 Uiso 1 1 calc R . .
C47 C 0.5323(9) 0.2583(15) 0.7479(17) 0.198(12) Uani 1 1 d . . .
H52 H 0.4998 0.2235 0.7755 0.237 Uiso 1 1 calc R . .
H53 H 0.4985 0.2988 0.7237 0.237 Uiso 1 1 calc R . .
C48 C 0.5406(12) 0.2121(13) 0.6579(14) 0.184(9) Uani 1 1 d . . .
H54 H 0.4830 0.1886 0.6039 0.221 Uiso 1 1 calc R . .
H55 H 0.5725 0.1708 0.6807 0.221 Uiso 1 1 calc R . .
H56 H 0.5718 0.2463 0.6292 0.221 Uiso 1 1 calc R . .
C51 C 0.8272(10) -0.0197(7) 0.5123(12) 0.139(5) Uani 1 1 d . . .
H57 H 0.8406 -0.0618 0.4699 0.167 Uiso 1 1 calc R . .
H58 H 0.7966 -0.0441 0.5511 0.167 Uiso 1 1 calc R . .
C52 C 0.9147(11) 0.0378(11) 0.5932(14) 0.192(9) Uani 1 1 d . . .
H59 H 0.9516 0.0081 0.6393 0.231 Uiso 1 1 calc R . .
H60 H 0.9010 0.0791 0.6353 0.231 Uiso 1 1 calc R . .
H61 H 0.9449 0.0614 0.5544 0.231 Uiso 1 1 calc R . .
C53 C 0.7481(10) 0.0899(6) 0.5034(12) 0.124(5) Uani 1 1 d . . .
H62 H 0.7099 0.1181 0.4545 0.149 Uiso 1 1 calc R . .
H63 H 0.8015 0.1278 0.5500 0.149 Uiso 1 1 calc R . .
C54 C 0.7015(11) 0.0585(10) 0.5718(15) 0.167(7) Uani 1 1 d . . .
H64 H 0.6890 0.1025 0.6110 0.200 Uiso 1 1 calc R . .
H65 H 0.7391 0.0310 0.6209 0.200 Uiso 1 1 calc R . .
H66 H 0.6474 0.0224 0.5260 0.200 Uiso 1 1 calc R . .
C55 C 0.6930(9) -0.0322(7) 0.3660(12) 0.136(5) Uani 1 1 d . . .
H67 H 0.6700 -0.0631 0.4066 0.163 Uiso 1 1 calc R . .
H68 H 0.7119 -0.0687 0.3227 0.163 Uiso 1 1 calc R . .
C56 C 0.6204(10) -0.0004(10) 0.2935(15) 0.184(8) Uani 1 1 d . . .
H69 H 0.5737 -0.0438 0.2471 0.220 Uiso 1 1 calc R . .
H70 H 0.6416 0.0295 0.2515 0.220 Uiso 1 1 calc R . .
H71 H 0.5986 0.0339 0.3348 0.220 Uiso 1 1 calc R . .
C57 C 0.8120(9) 0.0684(7) 0.3837(12) 0.123(5) Uani 1 1 d . . .
H72 H 0.8632 0.1072 0.4341 0.148 Uiso 1 1 calc R . .
H73 H 0.7710 0.0970 0.3392 0.148 Uiso 1 1 calc R . .
C58 C 0.8394(11) 0.0127(9) 0.3155(14) 0.159(7) Uani 1 1 d . . .
H74 H 0.8637 0.0419 0.2754 0.191 Uiso 1 1 calc R . .
H75 H 0.7892 -0.0269 0.2672 0.191 Uiso 1 1 calc R . .
H76 H 0.8831 -0.0130 0.3598 0.191 Uiso 1 1 calc R . .
C61 C 0.2210(15) 0.5466(8) 0.5876(16) 0.086(6) Uani 0.581(10) 1 d PDU . .
H77 H 0.2527 0.5907 0.5718 0.103 Uiso 0.581(10) 1 calc PR . .
H78 H 0.1597 0.5518 0.5617 0.103 Uiso 0.581(10) 1 calc PR . .
C61B C 0.144(3) 0.445(2) 0.581(3) 0.137(13) Uani 0.419(10) 1 d PDU . .
H79 H 0.0882 0.4084 0.5518 0.164 Uiso 0.419(10) 1 calc PR . .
H80 H 0.1885 0.4176 0.6219 0.164 Uiso 0.419(10) 1 calc PR . .
C62 C 0.2551(15) 0.5556(11) 0.7054(14) 0.099(6) Uani 0.581(10) 1 d PU . .
H81 H 0.2506 0.6074 0.7365 0.119 Uiso 0.581(10) 1 calc PR . .
H82 H 0.3158 0.5502 0.7328 0.119 Uiso 0.581(10) 1 calc PR . .
H83 H 0.2212 0.5152 0.7230 0.119 Uiso 0.581(10) 1 calc PR . .
C62B C 0.140(3) 0.512(2) 0.654(3) 0.145(14) Uani 0.419(10) 1 d PU . .
H84 H 0.1292 0.4924 0.7108 0.174 Uiso 0.419(10) 1 calc PR . .
H85 H 0.0922 0.5368 0.6162 0.174 Uiso 0.419(10) 1 calc PR . .
H86 H 0.1941 0.5495 0.6827 0.174 Uiso 0.419(10) 1 calc PR . .
C63 C 0.1756(13) 0.4015(9) 0.5423(19) 0.098(7) Uani 0.581(10) 1 d PDU . .
H87 H 0.1954 0.4029 0.6184 0.118 Uiso 0.581(10) 1 calc PR . .
H88 H 0.1868 0.3527 0.5098 0.118 Uiso 0.581(10) 1 calc PR . .
C63B C 0.0826(14) 0.4803(15) 0.4121(19) 0.087(7) Uani 0.419(10) 1 d PDU . .
H89 H 0.0706 0.5282 0.4456 0.104 Uiso 0.419(10) 1 calc PR . .
H90 H 0.0921 0.4917 0.3500 0.104 Uiso 0.419(10) 1 calc PR . .
C64 C 0.0791(14) 0.4006(12) 0.496(2) 0.116(8) Uani 0.581(10) 1 d PU . .
H91 H 0.0489 0.3570 0.5131 0.139 Uiso 0.581(10) 1 calc PR . .
H92 H 0.0582 0.3943 0.4197 0.139 Uiso 0.581(10) 1 calc PR . .
H93 H 0.0680 0.4500 0.5252 0.139 Uiso 0.581(10) 1 calc PR . .
C64B C 0.0061(17) 0.4172(16) 0.377(2) 0.101(9) Uani 0.419(10) 1 d PU . .
H94 H -0.0441 0.4333 0.3276 0.121 Uiso 0.419(10) 1 calc PR . .
H95 H -0.0051 0.4067 0.4375 0.121 Uiso 0.419(10) 1 calc PR . .
H96 H 0.0168 0.3697 0.3422 0.121 Uiso 0.419(10) 1 calc PR . .
C65 C 0.1914(10) 0.4789(9) 0.4123(11) 0.074(5) Uani 0.581(10) 1 d PDU . .
H97 H 0.2288 0.5230 0.4042 0.088 Uiso 0.581(10) 1 calc PR . .
H98 H 0.1330 0.4913 0.3930 0.088 Uiso 0.581(10) 1 calc PR . .
C65B C 0.185(2) 0.3868(11) 0.443(2) 0.098(9) Uani 0.419(10) 1 d PDU . .
H99 H 0.1397 0.3412 0.4316 0.118 Uiso 0.419(10) 1 calc PR . .
H100 H 0.2415 0.3776 0.4894 0.118 Uiso 0.419(10) 1 calc PR . .
C66 C 0.1861(10) 0.4006(8) 0.3338(11) 0.130(5) Uani 0.581(10) 1 d PU . .
H101 H 0.1654 0.4094 0.2619 0.156 Uiso 0.581(10) 1 calc PR . .
H102 H 0.1461 0.3575 0.3381 0.156 Uiso 0.581(10) 1 calc PR . .
H103 H 0.2435 0.3874 0.3535 0.156 Uiso 0.581(10) 1 calc PR . .
C66B C 0.1861(10) 0.4006(8) 0.3338(11) 0.130(5) Uani 0.419(10) 1 d PU . .
H104 H 0.1978 0.3540 0.2985 0.156 Uiso 0.419(10) 1 calc PR . .
H105 H 0.2314 0.4457 0.3465 0.156 Uiso 0.419(10) 1 calc PR . .
H106 H 0.1300 0.4107 0.2893 0.156 Uiso 0.419(10) 1 calc PR . .
C67 C 0.3178(11) 0.4533(9) 0.5620(15) 0.076(5) Uani 0.581(10) 1 d PDU . .
H107 H 0.3164 0.4029 0.5197 0.091 Uiso 0.581(10) 1 calc PR . .
H108 H 0.3373 0.4477 0.6360 0.091 Uiso 0.581(10) 1 calc PR . .
C67B C 0.2373(16) 0.5304(17) 0.513(4) 0.150(15) Uani 0.419(10) 1 d PDU . .
H109 H 0.2239 0.5781 0.5444 0.180 Uiso 0.419(10) 1 calc PR . .
H110 H 0.2411 0.5388 0.4463 0.180 Uiso 0.419(10) 1 calc PR . .
C68 C 0.3833(12) 0.5179(11) 0.5527(18) 0.101(6) Uani 0.581(10) 1 d PU . .
H111 H 0.4410 0.5050 0.5799 0.121 Uiso 0.581(10) 1 calc PR . .
H112 H 0.3841 0.5682 0.5934 0.121 Uiso 0.581(10) 1 calc PR . .
H113 H 0.3664 0.5214 0.4790 0.121 Uiso 0.581(10) 1 calc PR . .
C68B C 0.3294(19) 0.516(3) 0.592(3) 0.150(15) Uani 0.419(10) 1 d PU . .
H114 H 0.3752 0.5592 0.6004 0.180 Uiso 0.419(10) 1 calc PR . .
H115 H 0.3410 0.4667 0.5623 0.180 Uiso 0.419(10) 1 calc PR . .
H116 H 0.3276 0.5128 0.6597 0.180 Uiso 0.419(10) 1 calc PR . .
C71 C 0.4064(13) 0.3815(15) 0.3493(17) 0.204(10) Uani 1 1 d DU . .
C72 C 0.4338(17) 0.3019(18) 0.380(3) 0.34(2) Uani 1 1 d DU . .
H117 H 0.4451 0.2726 0.3232 0.410 Uiso 1 1 calc R . .
H119 H 0.3870 0.2705 0.3896 0.410 Uiso 1 1 calc R . .
H120 H 0.4860 0.3138 0.4447 0.410 Uiso 1 1 calc R . .
C73 C -0.133(3) 0.017(2) -0.059(3) 0.24(2) Uani 0.50 1 d PDU . .
C74 C -0.046(3) 0.000(4) 0.017(4) 0.35(4) Uani 0.50 1 d PDU . .
H121 H -0.0396 0.0154 0.0899 0.420 Uiso 0.50 1 calc PR . .
H122 H 0.0023 0.0298 0.0081 0.420 Uiso 0.50 1 calc PR . .
H123 H -0.0453 -0.0561 0.0022 0.420 Uiso 0.50 1 calc PR . .
O1 O 0.4509(14) 0.091(2) 0.375(3) 0.50(2) Uani 1 1 d U . .
O2 O 0.379(2) 0.0378(11) 0.035(2) 0.436(17) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
S3 Hg1 S1 122.61(8) . . ?
S3 Hg1 S4 87.18(8) . . ?
S1 Hg1 S4 121.28(8) . . ?
S3 Hg1 S2 117.96(8) . . ?
S1 Hg1 S2 87.00(8) . . ?
S4 Hg1 S2 124.93(8) . . ?
S5 Hg2 S8 121.69(8) . . ?
S5 Hg2 S6 87.25(10) . . ?
S8 Hg2 S6 123.32(9) . . ?
S5 Hg2 S7 125.18(10) . . ?
S8 Hg2 S7 86.98(10) . . ?
S6 Hg2 S7 116.53(9) . . ?
C1 S1 Hg1 100.9(3) . . ?
C2 S2 Hg1 99.6(3) . . ?
C7 S3 Hg1 100.8(3) . . ?
C8 S4 Hg1 100.3(3) . . ?
C13 S5 Hg2 101.3(4) . . ?
C14 S6 Hg2 100.2(4) . . ?
C19 S7 Hg2 100.2(4) . . ?
C20 S8 Hg2 102.5(4) . . ?
C35 N1 C37 118.5(12) . . ?
C35 N1 C31 109.4(8) . . ?
C37 N1 C31 105.9(7) . . ?
C35 N1 C33 106.9(11) . . ?
C37 N1 C33 110.1(10) . . ?
C31 N1 C33 105.2(10) . . ?
C43 N2 C41 105.6(9) . . ?
C43 N2 C47 112.1(13) . . ?
C41 N2 C47 111.6(11) . . ?
C43 N2 C45 110.0(11) . . ?
C41 N2 C45 110.5(12) . . ?
C47 N2 C45 107.1(12) . . ?
C57 N3 C55 109.7(11) . . ?
C57 N3 C53 103.7(8) . . ?
C55 N3 C53 112.6(10) . . ?
C57 N3 C51 114.2(10) . . ?
C55 N3 C51 105.7(8) . . ?
C53 N3 C51 111.2(10) . . ?
C65 N4 C63 112.0(14) . . ?
C65 N4 C61 105.9(12) . . ?
C63 N4 C61 110.4(13) . . ?
C65 N4 C67 112.3(12) . . ?
C63 N4 C67 103.0(12) . . ?
C61 N4 C67 113.4(13) . . ?
C61B N4B C67B 116(3) . . ?
C61B N4B C65B 106.9(19) . . ?
C67B N4B C65B 111(2) . . ?
C61B N4B C63B 105(2) . . ?
C67B N4B C63B 107.1(17) . . ?
C65B N4B C63B 110.9(19) . . ?
C2 C1 C6 118.6(9) . . ?
C2 C1 S1 124.2(8) . . ?
C6 C1 S1 117.2(7) . . ?
C1 C2 C3 115.3(9) . . ?
C1 C2 S2 127.4(8) . . ?
C3 C2 S2 117.3(7) . . ?
C4 C3 C2 123.9(9) . . ?
C4 C3 H1 118.0 . . ?
C2 C3 H1 118.0 . . ?
C5 C4 C3 120.9(11) . . ?
C5 C4 H2 119.6 . . ?
C3 C4 H2 119.6 . . ?
C4 C5 C6 116.4(11) . . ?
C4 C5 H3 121.8 . . ?
C6 C5 H3 121.8 . . ?
C5 C6 C1 125.0(9) . . ?
C5 C6 H4 117.5 . . ?
C1 C6 H4 117.5 . . ?
C12 C7 C8 116.9(10) . . ?
C12 C7 S3 116.8(8) . . ?
C8 C7 S3 126.3(8) . . ?
C9 C8 C7 118.2(9) . . ?
C9 C8 S4 116.9(8) . . ?
C7 C8 S4 124.9(8) . . ?
C8 C9 C10 122.9(12) . . ?
C8 C9 H5 118.6 . . ?
C10 C9 H5 118.6 . . ?
C11 C10 C9 118.4(14) . . ?
C11 C10 H6 120.8 . . ?
C9 C10 H6 120.8 . . ?
C10 C11 C12 121.6(13) . . ?
C10 C11 H7 119.2 . . ?
C12 C11 H7 119.2 . . ?
C11 C12 C7 122.0(11) . . ?
C11 C12 H8 119.0 . . ?
C7 C12 H8 119.0 . . ?
C18 C13 C14 119.2(12) . . ?
C18 C13 S5 115.0(9) . . ?
C14 C13 S5 125.8(11) . . ?
C13 C14 C15 117.1(13) . . ?
C13 C14 S6 125.4(11) . . ?
C15 C14 S6 117.4(10) . . ?
C16 C15 C14 122.4(14) . . ?
C16 C15 H9 118.8 . . ?
C14 C15 H9 118.8 . . ?
C15 C16 C17 119.2(15) . . ?
C15 C16 H10 120.4 . . ?
C17 C16 H10 120.4 . . ?
C18 C17 C16 118.7(15) . . ?
C18 C17 H11 120.6 . . ?
C16 C17 H11 120.6 . . ?
C17 C18 C13 123.3(13) . . ?
C17 C18 H12 118.3 . . ?
C13 C18 H12 118.3 . . ?
C24 C19 C20 116.6(12) . . ?
C24 C19 S7 117.2(9) . . ?
C20 C19 S7 126.2(11) . . ?
C21 C20 C19 119.0(11) . . ?
C21 C20 S8 117.1(8) . . ?
C19 C20 S8 123.9(11) . . ?
C20 C21 C22 124.1(11) . . ?
C20 C21 H13 118.0 . . ?
C22 C21 H13 118.0 . . ?
C23 C22 C21 116.1(15) . . ?
C23 C22 H14 121.9 . . ?
C21 C22 H14 121.9 . . ?
C24 C23 C22 121.2(15) . . ?
C24 C23 H15 119.4 . . ?
C22 C23 H15 119.4 . . ?
C23 C24 C19 122.8(12) . . ?
C23 C24 H16 118.6 . . ?
C19 C24 H16 118.6 . . ?
C32 C31 N1 115.7(9) . . ?
C32 C31 H17 108.4 . . ?
N1 C31 H17 108.4 . . ?
C32 C31 H18 108.4 . . ?
N1 C31 H18 108.4 . . ?
H17 C31 H18 107.4 . . ?
C31 C32 H19 109.5 . . ?
C31 C32 H20 109.5 . . ?
H19 C32 H20 109.5 . . ?
C31 C32 H21 109.5 . . ?
H19 C32 H21 109.5 . . ?
H20 C32 H21 109.5 . . ?
C34 C33 N1 115.1(12) . . ?
C34 C33 H22 108.5 . . ?
N1 C33 H22 108.5 . . ?
C34 C33 H23 108.5 . . ?
N1 C33 H23 108.5 . . ?
H22 C33 H23 107.5 . . ?
C33 C34 H24 109.5 . . ?
C33 C34 H25 109.5 . . ?
H24 C34 H25 109.5 . . ?
C33 C34 H26 109.5 . . ?
H24 C34 H26 109.5 . . ?
H25 C34 H26 109.5 . . ?
N1 C35 C36 110.1(10) . . ?
N1 C35 H27 109.6 . . ?
C36 C35 H27 109.6 . . ?
N1 C35 H28 109.6 . . ?
C36 C35 H28 109.6 . . ?
H27 C35 H28 108.2 . . ?
C35 C36 H29 109.5 . . ?
C35 C36 H30 109.5 . . ?
H29 C36 H30 109.5 . . ?
C35 C36 H31 109.5 . . ?
H29 C36 H31 109.5 . . ?
H30 C36 H31 109.5 . . ?
N1 C37 C38 112.7(11) . . ?
N1 C37 H32 109.1 . . ?
C38 C37 H32 109.1 . . ?
N1 C37 H33 109.1 . . ?
C38 C37 H33 109.1 . . ?
H32 C37 H33 107.8 . . ?
C37 C38 H34 109.5 . . ?
C37 C38 H35 109.5 . . ?
H34 C38 H35 109.5 . . ?
C37 C38 H36 109.5 . . ?
H34 C38 H36 109.5 . . ?
H35 C38 H36 109.5 . . ?
C42 C41 N2 115.9(11) . . ?
C42 C41 H37 108.3 . . ?
N2 C41 H37 108.3 . . ?
C42 C41 H38 108.3 . . ?
N2 C41 H38 108.3 . . ?
H37 C41 H38 107.4 . . ?
C41 C42 H39 109.5 . . ?
C41 C42 H40 109.5 . . ?
H39 C42 H40 109.5 . . ?
C41 C42 H41 109.5 . . ?
H39 C42 H41 109.5 . . ?
H40 C42 H41 109.5 . . ?
N2 C43 C44 112.7(11) . . ?
N2 C43 H42 109.0 . . ?
C44 C43 H42 109.0 . . ?
N2 C43 H43 109.0 . . ?
C44 C43 H43 109.0 . . ?
H42 C43 H43 107.8 . . ?
C43 C44 H44 109.5 . . ?
C43 C44 H45 109.5 . . ?
H44 C44 H45 109.5 . . ?
C43 C44 H46 109.5 . . ?
H44 C44 H46 109.5 . . ?
H45 C44 H46 109.5 . . ?
C46 C45 N2 118.2(12) . . ?
C46 C45 H47 107.8 . . ?
N2 C45 H47 107.8 . . ?
C46 C45 H48 107.8 . . ?
N2 C45 H48 107.8 . . ?
H47 C45 H48 107.1 . . ?
C45 C46 H49 109.5 . . ?
C45 C46 H50 109.5 . . ?
H49 C46 H50 109.5 . . ?
C45 C46 H51 109.5 . . ?
H49 C46 H51 109.5 . . ?
H50 C46 H51 109.5 . . ?
C48 C47 N2 113.4(14) . . ?
C48 C47 H52 108.9 . . ?
N2 C47 H52 108.9 . . ?
C48 C47 H53 108.9 . . ?
N2 C47 H53 108.9 . . ?
H52 C47 H53 107.7 . . ?
C47 C48 H54 109.5 . . ?
C47 C48 H55 109.5 . . ?
H54 C48 H55 109.5 . . ?
C47 C48 H56 109.5 . . ?
H54 C48 H56 109.5 . . ?
H55 C48 H56 109.5 . . ?
N3 C51 C52 109.3(11) . . ?
N3 C51 H57 109.8 . . ?
C52 C51 H57 109.8 . . ?
N3 C51 H58 109.8 . . ?
C52 C51 H58 109.8 . . ?
H57 C51 H58 108.3 . . ?
C51 C52 H59 109.5 . . ?
C51 C52 H60 109.5 . . ?
H59 C52 H60 109.5 . . ?
C51 C52 H61 109.5 . . ?
H59 C52 H61 109.5 . . ?
H60 C52 H61 109.5 . . ?
N3 C53 C54 113.0(10) . . ?
N3 C53 H62 109.0 . . ?
C54 C53 H62 109.0 . . ?
N3 C53 H63 109.0 . . ?
C54 C53 H63 109.0 . . ?
H62 C53 H63 107.8 . . ?
C53 C54 H64 109.5 . . ?
C53 C54 H65 109.5 . . ?
H64 C54 H65 109.5 . . ?
C53 C54 H66 109.5 . . ?
H64 C54 H66 109.5 . . ?
H65 C54 H66 109.5 . . ?
N3 C55 C56 116.7(11) . . ?
N3 C55 H67 108.1 . . ?
C56 C55 H67 108.1 . . ?
N3 C55 H68 108.1 . . ?
C56 C55 H68 108.1 . . ?
H67 C55 H68 107.3 . . ?
C55 C56 H69 109.5 . . ?
C55 C56 H70 109.5 . . ?
H69 C56 H70 109.5 . . ?
C55 C56 H71 109.5 . . ?
H69 C56 H71 109.5 . . ?
H70 C56 H71 109.5 . . ?
N3 C57 C58 111.4(10) . . ?
N3 C57 H72 109.4 . . ?
C58 C57 H72 109.4 . . ?
N3 C57 H73 109.4 . . ?
C58 C57 H73 109.4 . . ?
H72 C57 H73 108.0 . . ?
C57 C58 H74 109.5 . . ?
C57 C58 H75 109.5 . . ?
H74 C58 H75 109.5 . . ?
C57 C58 H76 109.5 . . ?
H74 C58 H76 109.5 . . ?
H75 C58 H76 109.5 . . ?
C62 C61 N4 117.2(14) . . ?
C62 C61 C62B 60.7(15) . . ?
N4 C61 C62B 104.0(13) . . ?
C62 C61 H77 108.0 . . ?
N4 C61 H77 108.0 . . ?
C62B C61 H77 147.4 . . ?
C62 C61 H78 108.0 . . ?
N4 C61 H78 108.0 . . ?
C62B C61 H78 55.9 . . ?
H77 C61 H78 107.2 . . ?
C62B C61B N4B 119(3) . . ?
C62B C61B H79 107.6 . . ?
N4B C61B H79 109.0 . . ?
C62B C61B H80 107.6 . . ?
N4B C61B H80 107.6 . . ?
H79 C61B H80 107.0 . . ?
C61 C62 H81 109.5 . . ?
C61 C62 H82 109.5 . . ?
H81 C62 H82 109.5 . . ?
C61 C62 H83 109.5 . . ?
H81 C62 H83 109.5 . . ?
H82 C62 H83 109.5 . . ?
C61B C62B C61 69(2) . . ?
C61B C62B H84 109.5 . . ?
C61 C62B H84 150.6 . . ?
C61B C62B H85 109.5 . . ?
C61 C62B H85 97.9 . . ?
H84 C62B H85 109.5 . . ?
C61B C62B H86 109.5 . . ?
C61 C62B H86 49.0 . . ?
H84 C62B H86 109.5 . . ?
H85 C62B H86 109.5 . . ?
N4 C63 C64 112.1(15) . . ?
N4 C63 H87 109.2 . . ?
C64 C63 H87 109.2 . . ?
N4 C63 H88 109.2 . . ?
C64 C63 H88 109.2 . . ?
H87 C63 H88 107.9 . . ?
C64B C63B N4B 114.1(19) . . ?
C64B C63B C64 59.5(15) . . ?
N4B C63B C64 58.5(11) . . ?
C64B C63B H89 108.7 . . ?
N4B C63B H89 108.7 . . ?
C64 C63B H89 107.5 . . ?
C64B C63B H90 108.7 . . ?
N4B C63B H90 108.7 . . ?
C64 C63B H90 144.8 . . ?
H89 C63B H90 107.6 . . ?
C63 C64 C63B 96.6(14) . . ?
C63 C64 H91 109.5 . . ?
C63B C64 H91 152.4 . . ?
C63 C64 H92 109.5 . . ?
C63B C64 H92 51.0 . . ?
H91 C64 H92 109.5 . . ?
C63 C64 H93 109.5 . . ?
C63B C64 H93 68.1 . . ?
H91 C64 H93 109.5 . . ?
H92 C64 H93 109.5 . . ?
C63B C64B H94 109.5 . . ?
C63B C64B H95 109.5 . . ?
H94 C64B H95 109.5 . . ?
C63B C64B H96 109.5 . . ?
H94 C64B H96 109.5 . . ?
H95 C64B H96 109.5 . . ?
N4 C65 C66 112.5(12) . . ?
N4 C65 H97 109.1 . . ?
C66 C65 H97 109.1 . . ?
N4 C65 H98 109.1 . . ?
C66 C65 H98 109.1 . . ?
H97 C65 H98 107.8 . . ?
N4B C65B H99 110.8 . . ?
N4B C65B H100 110.8 . . ?
H99 C65B H100 108.9 . . ?
C65 C66 H101 109.5 . . ?
C65 C66 H102 109.5 . . ?
H101 C66 H102 109.5 . . ?
C65 C66 H103 109.5 . . ?
H101 C66 H103 109.5 . . ?
H102 C66 H103 109.5 . . ?
N4 C67 C68 112.6(12) . . ?
N4 C67 H107 109.1 . . ?
C68 C67 H107 109.1 . . ?
N4 C67 H108 109.1 . . ?
C68 C67 H108 109.1 . . ?
H107 C67 H108 107.8 . . ?
N4B C67B C68B 112(2) . . ?
N4B C67B H109 109.3 . . ?
C68B C67B H109 109.3 . . ?
N4B C67B H110 109.3 . . ?
C68B C67B H110 109.3 . . ?
H109 C67B H110 108.0 . . ?
C67 C68 H111 109.5 . . ?
C67 C68 H112 109.5 . . ?
H111 C68 H112 109.5 . . ?
C67 C68 H113 109.5 . . ?
H111 C68 H113 109.5 . . ?
H112 C68 H113 109.5 . . ?
C67B C68B H114 109.5 . . ?
C67B C68B H115 109.5 . . ?
H114 C68B H115 109.5 . . ?
C67B C68B H116 109.5 . . ?
H114 C68B H116 109.5 . . ?
H115 C68B H116 109.5 . . ?
N5 C71 C72 135(3) . . ?
C71 C72 H117 109.5 . . ?
C71 C72 H119 109.5 . . ?
H117 C72 H119 109.5 . . ?
C71 C72 H120 109.5 . . ?
H117 C72 H120 109.5 . . ?
H119 C72 H120 109.5 . . ?
N6 C73 C74 143(4) . . ?
C73 C74 H121 109.5 . . ?
C73 C74 H122 109.5 . . ?
H121 C74 H122 109.5 . . ?
C73 C74 H123 109.5 . . ?
H121 C74 H123 109.5 . . ?
H122 C74 H123 109.5 . . ?
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 S3 2.500(2) . ?
Hg1 S1 2.508(2) . ?
Hg1 S4 2.524(3) . ?
Hg1 S2 2.531(3) . ?
Hg2 S5 2.487(3) . ?
Hg2 S8 2.487(3) . ?
Hg2 S6 2.535(3) . ?
Hg2 S7 2.540(3) . ?
S1 C1 1.754(9) . ?
S2 C2 1.741(10) . ?
S3 C7 1.744(11) . ?
S4 C8 1.767(10) . ?
S5 C13 1.767(13) . ?
S6 C14 1.771(13) . ?
S7 C19 1.762(14) . ?
S8 C20 1.762(12) . ?
N1 C35 1.459(15) . ?
N1 C37 1.470(14) . ?
N1 C31 1.545(12) . ?
N1 C33 1.604(18) . ?
N2 C43 1.485(14) . ?
N2 C41 1.486(13) . ?
N2 C47 1.50(2) . ?
N2 C45 1.51(2) . ?
N3 C57 1.481(14) . ?
N3 C55 1.494(14) . ?
N3 C53 1.500(14) . ?
N3 C51 1.504(14) . ?
N4 C65 1.508(13) . ?
N4 C63 1.511(12) . ?
N4 C61 1.523(12) . ?
N4 C67 1.529(13) . ?
N4B C61B 1.516(15) . ?
N4B C67B 1.516(15) . ?
N4B C65B 1.519(14) . ?
N4B C63B 1.526(15) . ?
N5 C71 1.20(5) . ?
N6 C73 1.178(19) . ?
C1 C2 1.421(11) . ?
C1 C6 1.426(14) . ?
C2 C3 1.438(14) . ?
C3 C4 1.399(15) . ?
C3 H1 0.9500 . ?
C4 C5 1.376(15) . ?
C4 H2 0.9500 . ?
C5 C6 1.399(15) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C12 1.408(14) . ?
C7 C8 1.420(12) . ?
C8 C9 1.389(15) . ?
C9 C10 1.392(17) . ?
C9 H5 0.9500 . ?
C10 C11 1.333(18) . ?
C10 H6 0.9500 . ?
C11 C12 1.372(17) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.378(17) . ?
C13 C14 1.405(13) . ?
C14 C15 1.432(18) . ?
C15 C16 1.36(2) . ?
C15 H9 0.9500 . ?
C16 C17 1.41(2) . ?
C16 H10 0.9500 . ?
C17 C18 1.372(18) . ?
C17 H11 0.9500 . ?
C18 H12 0.9500 . ?
C19 C24 1.406(19) . ?
C19 C20 1.436(13) . ?
C20 C21 1.371(16) . ?
C21 C22 1.416(18) . ?
C21 H13 0.9500 . ?
C22 C23 1.394(18) . ?
C22 H14 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H15 0.9500 . ?
C24 H16 0.9500 . ?
C31 C32 1.525(16) . ?
C31 H17 0.9900 . ?
C31 H18 0.9900 . ?
C32 H19 0.9800 . ?
C32 H20 0.9800 . ?
C32 H21 0.9800 . ?
C33 C34 1.42(2) . ?
C33 H22 0.9900 . ?
C33 H23 0.9900 . ?
C34 H24 0.9800 . ?
C34 H25 0.9800 . ?
C34 H26 0.9800 . ?
C35 C36 1.62(2) . ?
C35 H27 0.9900 . ?
C35 H28 0.9900 . ?
C36 H29 0.9800 . ?
C36 H30 0.9800 . ?
C36 H31 0.9800 . ?
C37 C38 1.508(17) . ?
C37 H32 0.9900 . ?
C37 H33 0.9900 . ?
C38 H34 0.9800 . ?
C38 H35 0.9800 . ?
C38 H36 0.9800 . ?
C41 C42 1.48(2) . ?
C41 H37 0.9900 . ?
C41 H38 0.9900 . ?
C42 H39 0.9800 . ?
C42 H40 0.9800 . ?
C42 H41 0.9800 . ?
C43 C44 1.545(19) . ?
C43 H42 0.9900 . ?
C43 H43 0.9900 . ?
C44 H44 0.9800 . ?
C44 H45 0.9800 . ?
C44 H46 0.9800 . ?
C45 C46 1.50(3) . ?
C45 H47 0.9900 . ?
C45 H48 0.9900 . ?
C46 H49 0.9800 . ?
C46 H50 0.9800 . ?
C46 H51 0.9800 . ?
C47 C48 1.47(3) . ?
C47 H52 0.9900 . ?
C47 H53 0.9900 . ?
C48 H54 0.9800 . ?
C48 H55 0.9800 . ?
C48 H56 0.9800 . ?
C51 C52 1.601(19) . ?
C51 H57 0.9900 . ?
C51 H58 0.9900 . ?
C52 H59 0.9800 . ?
C52 H60 0.9800 . ?
C52 H61 0.9800 . ?
C53 C54 1.576(19) . ?
C53 H62 0.9900 . ?
C53 H63 0.9900 . ?
C54 H64 0.9800 . ?
C54 H65 0.9800 . ?
C54 H66 0.9800 . ?
C55 C56 1.506(18) . ?
C55 H67 0.9900 . ?
C55 H68 0.9900 . ?
C56 H69 0.9800 . ?
C56 H70 0.9800 . ?
C56 H71 0.9800 . ?
C57 C58 1.513(17) . ?
C57 H72 0.9900 . ?
C57 H73 0.9900 . ?
C58 H74 0.9800 . ?
C58 H75 0.9800 . ?
C58 H76 0.9800 . ?
C61 C62 1.51(3) . ?
C61 C62B 2.03(4) . ?
C61 H77 0.9900 . ?
C61 H78 0.9900 . ?
C61B C62B 1.48(4) . ?
C61B H79 0.9900 . ?
C61B H80 0.9900 . ?
C62 H81 0.9800 . ?
C62 H82 0.9800 . ?
C62 H83 0.9800 . ?
C62B H84 0.9800 . ?
C62B H85 0.9800 . ?
C62B H86 0.9800 . ?
C63 C64 1.52(3) . ?
C63 H87 0.9900 . ?
C63 H88 0.9900 . ?
C63B C64B 1.48(3) . ?
C63B C64 1.97(3) . ?
C63B H89 0.9900 . ?
C63B H90 0.9900 . ?
C64 H91 0.9800 . ?
C64 H92 0.9800 . ?
C64 H93 0.9800 . ?
C64B H94 0.9800 . ?
C64B H95 0.9800 . ?
C64B H96 0.9800 . ?
C65 C66 1.61(2) . ?
C65 H97 0.9900 . ?
C65 H98 0.9900 . ?
C65B H99 0.9900 . ?
C65B H100 0.9900 . ?
C66 H101 0.9800 . ?
C66 H102 0.9800 . ?
C66 H103 0.9800 . ?
C67 C68 1.55(2) . ?
C67 H107 0.9900 . ?
C67 H108 0.9900 . ?
C67B C68B 1.62(4) . ?
C67B H109 0.9900 . ?
C67B H110 0.9900 . ?
C68 H111 0.9800 . ?
C68 H112 0.9800 . ?
C68 H113 0.9800 . ?
C68B H114 0.9800 . ?
C68B H115 0.9800 . ?
C68B H116 0.9800 . ?
C71 C72 1.60(4) . ?
C72 H117 0.9800 . ?
C72 H119 0.9800 . ?
C72 H120 0.9800 . ?
C73 C74 1.567(19) . ?
C74 H121 0.9800 . ?
C74 H122 0.9800 . ?
C74 H123 0.9800 . ?
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
S3 Hg1 S1 C1 113.8(3) . . . . ?
S4 Hg1 S1 C1 -137.5(3) . . . . ?
S2 Hg1 S1 C1 -7.8(3) . . . . ?
S3 Hg1 S2 C2 -119.6(3) . . . . ?
S1 Hg1 S2 C2 6.1(3) . . . . ?
S4 Hg1 S2 C2 132.8(3) . . . . ?
S1 Hg1 S3 C7 119.4(3) . . . . ?
S4 Hg1 S3 C7 -6.4(3) . . . . ?
S2 Hg1 S3 C7 -134.9(3) . . . . ?
S3 Hg1 S4 C8 5.3(3) . . . . ?
S1 Hg1 S4 C8 -121.7(3) . . . . ?
S2 Hg1 S4 C8 127.8(3) . . . . ?
S8 Hg2 S5 C13 -128.9(3) . . . . ?
S6 Hg2 S5 C13 -0.8(3) . . . . ?
S7 Hg2 S5 C13 120.1(3) . . . . ?
S5 Hg2 S6 C14 1.1(3) . . . . ?
S8 Hg2 S6 C14 127.8(3) . . . . ?
S7 Hg2 S6 C14 -127.3(3) . . . . ?
S5 Hg2 S7 C19 132.3(3) . . . . ?
S8 Hg2 S7 C19 5.0(3) . . . . ?
S6 Hg2 S7 C19 -121.1(3) . . . . ?
S5 Hg2 S8 C20 -133.9(3) . . . . ?
S6 Hg2 S8 C20 116.3(3) . . . . ?
S7 Hg2 S8 C20 -3.7(3) . . . . ?
Hg1 S1 C1 C2 9.3(7) . . . . ?
Hg1 S1 C1 C6 -172.5(6) . . . . ?
C6 C1 C2 C3 -1.6(11) . . . . ?
S1 C1 C2 C3 176.6(6) . . . . ?
C6 C1 C2 S2 177.0(6) . . . . ?
S1 C1 C2 S2 -4.8(11) . . . . ?
Hg1 S2 C2 C1 -3.0(7) . . . . ?
Hg1 S2 C2 C3 175.6(6) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
S2 C2 C3 C4 -177.6(8) . . . . ?
C2 C3 C4 C5 0.3(16) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C4 C5 C6 C1 0.9(16) . . . . ?
C2 C1 C6 C5 0.7(14) . . . . ?
S1 C1 C6 C5 -177.6(8) . . . . ?
Hg1 S3 C7 C12 -174.6(6) . . . . ?
Hg1 S3 C7 C8 7.4(7) . . . . ?
C12 C7 C8 C9 0.2(12) . . . . ?
S3 C7 C8 C9 178.1(7) . . . . ?
C12 C7 C8 S4 178.8(6) . . . . ?
S3 C7 C8 S4 -3.3(11) . . . . ?
Hg1 S4 C8 C9 175.6(7) . . . . ?
Hg1 S4 C8 C7 -3.1(7) . . . . ?
C7 C8 C9 C10 -0.3(16) . . . . ?
S4 C8 C9 C10 -179.0(10) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C7 0.6(18) . . . . ?
C8 C7 C12 C11 -0.3(14) . . . . ?
S3 C7 C12 C11 -178.5(8) . . . . ?
Hg2 S5 C13 C18 -179.1(7) . . . . ?
Hg2 S5 C13 C14 0.3(8) . . . . ?
C18 C13 C14 C15 -0.8(14) . . . . ?
S5 C13 C14 C15 179.8(7) . . . . ?
C18 C13 C14 S6 -179.8(7) . . . . ?
S5 C13 C14 S6 0.8(12) . . . . ?
Hg2 S6 C14 C13 -1.3(8) . . . . ?
Hg2 S6 C14 C15 179.7(7) . . . . ?
C13 C14 C15 C16 0.4(16) . . . . ?
S6 C14 C15 C16 179.4(10) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -0.7(19) . . . . ?
C16 C17 C18 C13 0.2(17) . . . . ?
C14 C13 C18 C17 0.6(16) . . . . ?
S5 C13 C18 C17 -180.0(8) . . . . ?
Hg2 S7 C19 C24 172.4(8) . . . . ?
Hg2 S7 C19 C20 -6.4(8) . . . . ?
C24 C19 C20 C21 3.9(13) . . . . ?
S7 C19 C20 C21 -177.3(7) . . . . ?
C24 C19 C20 S8 -174.9(8) . . . . ?
S7 C19 C20 S8 3.8(12) . . . . ?
Hg2 S8 C20 C21 -177.5(6) . . . . ?
Hg2 S8 C20 C19 1.4(7) . . . . ?
C19 C20 C21 C22 -3.1(15) . . . . ?
S8 C20 C21 C22 175.8(9) . . . . ?
C20 C21 C22 C23 0.9(18) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C20 C19 C24 C23 -2.9(17) . . . . ?
S7 C19 C24 C23 178.2(11) . . . . ?
C35 N1 C31 C32 55.0(15) . . . . ?
C37 N1 C31 C32 -176.1(12) . . . . ?
C33 N1 C31 C32 -59.4(14) . . . . ?
C35 N1 C33 C34 176.5(16) . . . . ?
C37 N1 C33 C34 46.5(19) . . . . ?
C31 N1 C33 C34 -67.3(17) . . . . ?
C37 N1 C35 C36 -56.8(13) . . . . ?
C31 N1 C35 C36 64.7(14) . . . . ?
C33 N1 C35 C36 178.1(11) . . . . ?
C35 N1 C37 C38 -55.2(18) . . . . ?
C31 N1 C37 C38 -178.5(14) . . . . ?
C33 N1 C37 C38 68.3(17) . . . . ?
C43 N2 C41 C42 179.8(15) . . . . ?
C47 N2 C41 C42 58(2) . . . . ?
C45 N2 C41 C42 -61.3(18) . . . . ?
C41 N2 C43 C44 -176.8(13) . . . . ?
C47 N2 C43 C44 -55.1(18) . . . . ?
C45 N2 C43 C44 64.0(17) . . . . ?
C43 N2 C45 C46 53.8(19) . . . . ?
C41 N2 C45 C46 -62.4(17) . . . . ?
C47 N2 C45 C46 175.9(15) . . . . ?
C43 N2 C47 C48 -61.6(18) . . . . ?
C41 N2 C47 C48 57(2) . . . . ?
C45 N2 C47 C48 177.6(15) . . . . ?
C57 N3 C51 C52 56.6(16) . . . . ?
C55 N3 C51 C52 177.3(13) . . . . ?
C53 N3 C51 C52 -60.2(15) . . . . ?
C57 N3 C53 C54 179.4(13) . . . . ?
C55 N3 C53 C54 60.9(16) . . . . ?
C51 N3 C53 C54 -57.5(16) . . . . ?
C57 N3 C55 C56 -63.3(17) . . . . ?
C53 N3 C55 C56 51.5(18) . . . . ?
C51 N3 C55 C56 173.0(15) . . . . ?
C55 N3 C57 C58 -59.4(15) . . . . ?
C53 N3 C57 C58 -179.8(13) . . . . ?
C51 N3 C57 C58 59.1(16) . . . . ?
C65 N4 C61 C62 -178.1(17) . . . . ?
C63 N4 C61 C62 61(2) . . . . ?
C67 N4 C61 C62 -54(2) . . . . ?
C65 N4 C61 C62B 117.9(17) . . . . ?
C63 N4 C61 C62B -3(2) . . . . ?
C67 N4 C61 C62B -118.4(17) . . . . ?
C67B N4B C61B C62B 44(4) . . . . ?
C65B N4B C61B C62B 168(3) . . . . ?
C63B N4B C61B C62B -74(4) . . . . ?
N4B C61B C62B C61 -28(3) . . . . ?
C62 C61 C62B C61B -120(2) . . . . ?
N4 C61 C62B C61B -6(2) . . . . ?
C65 N4 C63 C64 -51(2) . . . . ?
C61 N4 C63 C64 67(2) . . . . ?
C67 N4 C63 C64 -171.7(19) . . . . ?
C61B N4B C63B C64B -58(3) . . . . ?
C67B N4B C63B C64B 177(3) . . . . ?
C65B N4B C63B C64B 57(3) . . . . ?
C61B N4B C63B C64 -36.5(18) . . . . ?
C67B N4B C63B C64 -161(3) . . . . ?
C65B N4B C63B C64 78.5(17) . . . . ?
N4 C63 C64 C63B 13(2) . . . . ?
C64B C63B C64 C63 150(2) . . . . ?
N4B C63B C64 C63 -7.1(15) . . . . ?
C63 N4 C65 C66 -55.4(17) . . . . ?
C61 N4 C65 C66 -175.8(13) . . . . ?
C67 N4 C65 C66 59.9(15) . . . . ?
C65 N4 C67 C68 59.8(18) . . . . ?
C63 N4 C67 C68 -179.6(16) . . . . ?
C61 N4 C67 C68 -60.3(18) . . . . ?
C61B N4B C67B C68B 65(4) . . . . ?
C65B N4B C67B C68B -57(4) . . . . ?
C63B N4B C67B C68B -178(3) . . . . ?
