#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101736.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_8101736
loop_
_publ_author_name
'Wang, X.-Q.'
'Yu, W.-T.'
'Xu, D.'
'Li, T.-B.'
'Wang, Y.-L.'
'Zhang, G.-H.'
'Xue, G.'
'Yang, H.-L.'
'Ren, Q.'
_publ_section_title
;
Crystal structure of bis(tetra-n-butylammonium) bis(1,3-dithiole-2-
thione-4,5-dithiolato)mercurate(II), [(C₄H₉)₄N]₂[Hg(C₃S₅)₂]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               179
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[(C~4~H~9~)N]~2~[Hg(C~3~H~5~)~2~]'
_chemical_formula_sum            'C38 H72 Hg N2 S10'
_chemical_formula_weight         1078.17
_chemical_name_systematic
bis(tetra-n-butylammonium)bis(1,3-dithiole-2-thione-4,5-dithiolato)mercury(II)
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.175(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1510(14)
_cell_length_b                   28.659(4)
_cell_length_c                   9.286(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.79
_cell_volume                     2535.7(8)
_computing_cell_refinement       'XSCANS (Bruker,1996)'
_computing_data_collection       'XSCANS (Bruker,1996)'
_computing_data_reduction        'XSCANS (Bruker,1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SIR92 (Altomare 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6177
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5937
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0727
_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)+(0.0881P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                2473
_reflns_number_total             5937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1476.cff
_cod_data_source_block           BMDT
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               8101736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.2124(2) 0.74900(4) 0.3974(3) 0.0880(3) Uani 1 2 a d . . .
C1 C -0.127(3) 0.5879(10) 0.168(4) 0.085(9) Uani 1 2 a d . . .
C2 C -0.017(2) 0.6730(8) 0.213(3) 0.071(8) Uani 1 2 a d . . .
C3 C 0.064(2) 0.6460(7) 0.326(3) 0.067(6) Uani 1 2 a d . . .
C4 C 0.351(2) 0.8447(7) 0.556(3) 0.067(6) Uani 1 2 a d . . .
C5 C 0.455(2) 0.8260(9) 0.505(3) 0.077(8) Uani 1 2 a d . . .
C6 C 0.560(3) 0.9069(8) 0.646(3) 0.084(9) Uani 1 2 a d . . .
S1 S -0.2357(10) 0.5448(3) 0.1000(13) 0.130(4) Uani 1 2 a d . . .
S2 S -0.1599(6) 0.6440(2) 0.0818(8) 0.084(2) Uani 1 2 a d . . .
S3 S 0.0197(7) 0.5887(2) 0.3241(8) 0.087(2) Uani 1 2 a d . . .
S4 S -0.0044(6) 0.7313(2) 0.1688(8) 0.087(2) Uani 1 2 a d . . .
S5 S 0.2066(6) 0.6656(2) 0.4872(8) 0.086(2) Uani 1 2 a d . . .
S6 S 0.1882(6) 0.8226(2) 0.5361(8) 0.087(2) Uani 1 2 a d . . .
S7 S 0.4486(6) 0.7775(3) 0.4000(9) 0.093(2) Uani 1 2 a d . . .
S8 S 0.3914(6) 0.8998(2) 0.6473(9) 0.090(2) Uani 1 2 a d . . .
S9 S 0.6078(6) 0.8604(2) 0.5587(9) 0.083(2) Uani 1 2 a d . . .
S10 S 0.6575(9) 0.9542(3) 0.7109(12) 0.116(3) Uani 1 2 a d . . .
N1 N -0.249(2) 0.8736(7) 0.144(3) 0.082(6) Uani 1 2 a d . . .
C7 C -0.157(3) 0.8816(7) 0.043(3) 0.083(8) Uani 1 2 a d . . .
H7A H -0.2157 0.8763 -0.0633 0.100 Uiso 1 2 a calc R . .
H7B H -0.1306 0.9143 0.0512 0.100 Uiso 1 2 a calc R . .
C8 C -0.025(2) 0.8536(7) 0.072(3) 0.078(7) Uani 1 2 a d . . .
H8A H -0.0488 0.8207 0.0677 0.094 Uiso 1 2 a calc R . .
H8B H 0.0383 0.8603 0.1748 0.094 Uiso 1 2 a calc R . .
C9 C 0.049(2) 0.8630(9) -0.040(3) 0.096(8) Uani 1 2 a d . . .
H9A H 0.0768 0.8955 -0.0319 0.115 Uiso 1 2 a calc R . .
H9B H -0.0156 0.8576 -0.1430 0.115 Uiso 1 2 a calc R . .
C10 C 0.177(3) 0.8328(9) -0.012(4) 0.130(12) Uani 1 2 a d . . .
H10A H 0.2218 0.8407 -0.0848 0.195 Uiso 1 2 a calc R . .
H10B H 0.1498 0.8006 -0.0242 0.195 Uiso 1 2 a calc R . .
H10C H 0.2416 0.8379 0.0901 0.195 Uiso 1 2 a calc R . .
C11 C -0.158(2) 0.8843(8) 0.303(3) 0.075(7) Uani 1 2 a d . . .
H11A H -0.2123 0.8777 0.3686 0.089 Uiso 1 2 a calc R . .
H11B H -0.0815 0.8620 0.3300 0.089 Uiso 1 2 a calc R . .
C12 C -0.095(3) 0.9311(11) 0.347(3) 0.127(12) Uani 1 2 a d D B .
H12A H -0.1645 0.9553 0.3062 0.153 Uiso 1 2 a calc R . .
H12B H -0.0189 0.9359 0.3073 0.153 Uiso 1 2 a calc R . .
C13 C -0.038(4) 0.9325(9) 0.525(4) 0.179(18) Uani 1 2 a d D . .
H13A H -0.1232 0.9279 0.5486 0.214 Uiso 1 2 a calc R A 1
H13B H 0.0110 0.9029 0.5502 0.214 Uiso 1 2 a calc R A 1
C14 C 0.048(14) 0.963(6) 0.658(17) 0.14(8) Uiso 0.22(9) 2 a d PD B 1
H14A H 0.0133 0.9594 0.7417 0.208 Uiso 0.22(9) 2 a calc PR B 1
H14B H 0.0406 0.9947 0.6262 0.208 Uiso 0.22(9) 2 a calc PR B 1
H14C H 0.1445 0.9531 0.6910 0.208 Uiso 0.22(9) 2 a calc PR B 1
C14' C 0.008(6) 0.9829(14) 0.545(10) 0.20(3) Uiso 0.78(9) 2 a d PD B 2
H14D H 0.0528 0.9896 0.6522 0.294 Uiso 0.78(9) 2 a calc PR B 2
H14E H -0.0723 1.0027 0.5032 0.294 Uiso 0.78(9) 2 a calc PR B 2
H14F H 0.0731 0.9884 0.4923 0.294 Uiso 0.78(9) 2 a calc PR B 2
C15 C -0.371(2) 0.9097(7) 0.086(3) 0.087(9) Uani 1 2 a d . . .
H15A H -0.3322 0.9406 0.0866 0.105 Uiso 1 2 a calc R . .
H15B H -0.4285 0.9024 -0.0191 0.105 Uiso 1 2 a calc R . .
C16 C -0.462(2) 0.9099(8) 0.183(3) 0.095(9) Uani 1 2 a d D . .
H16A H -0.4078 0.9207 0.2858 0.114 Uiso 1 2 a calc R . .
H16B H -0.4935 0.8784 0.1918 0.114 Uiso 1 2 a calc R . .
C17 C -0.589(2) 0.9416(8) 0.114(3) 0.085(9) Uani 1 2 a d D . .
H17A H -0.5577 0.9718 0.0912 0.102 Uiso 1 2 a calc R . .
H17B H -0.6500 0.9282 0.0183 0.102 Uiso 1 2 a calc R . .
C18 C -0.671(3) 0.9482(12) 0.220(4) 0.188(18) Uani 1 2 a d D . .
H18A H -0.7487 0.9687 0.1727 0.282 Uiso 1 2 a calc R . .
H18B H -0.6110 0.9616 0.3145 0.282 Uiso 1 2 a calc R . .
H18C H -0.7050 0.9186 0.2397 0.282 Uiso 1 2 a calc R . .
C19 C -0.291(2) 0.8240(7) 0.133(3) 0.068(7) Uani 1 2 a d . . .
H19A H -0.3409 0.8184 0.2032 0.081 Uiso 1 2 a calc R . .
H19B H -0.2061 0.8051 0.1670 0.081 Uiso 1 2 a calc R . .
C20 C -0.380(3) 0.8077(8) -0.022(3) 0.100(8) Uani 1 2 a d . . .
H20A H -0.3287 0.8109 -0.0929 0.121 Uiso 1 2 a calc R . .
H20B H -0.4639 0.8267 -0.0598 0.121 Uiso 1 2 a calc R . .
C21 C -0.420(3) 0.7558(7) -0.012(3) 0.109(10) Uani 1 2 a d D . .
H21A H -0.3351 0.7376 0.0338 0.131 Uiso 1 2 a calc R . .
H21B H -0.4762 0.7533 0.0529 0.131 Uiso 1 2 a calc R . .
C22 C -0.501(4) 0.7361(9) -0.169(3) 0.140(13) Uani 1 2 a d D . .
H22A H -0.5273 0.7045 -0.1584 0.210 Uiso 1 2 a calc R . .
H22B H -0.4432 0.7369 -0.2319 0.210 Uiso 1 2 a calc R . .
H22C H -0.5837 0.7545 -0.2158 0.210 Uiso 1 2 a calc R . .
N2 N 0.6752(17) 0.6281(6) 0.525(2) 0.066(5) Uani 1 2 a d . . .
C23 C 0.803(3) 0.5948(8) 0.571(3) 0.083(7) Uani 1 2 a d . . .
H23A H 0.7699 0.5639 0.5317 0.099 Uiso 1 2 a calc R . .
H23B H 0.8666 0.6052 0.5202 0.099 Uiso 1 2 a calc R . .
C24 C 0.884(3) 0.5905(11) 0.738(4) 0.122(11) Uani 1 2 a d . . .
H24A H 0.8277 0.5747 0.7894 0.147 Uiso 1 2 a calc R . .
H24B H 0.9080 0.6212 0.7835 0.147 Uiso 1 2 a calc R . .
C25 C 1.018(3) 0.5624(11) 0.758(4) 0.119(11) Uani 1 2 a d D . .
H25A H 0.9938 0.5340 0.6978 0.142 Uiso 1 2 a calc R . .
H25B H 1.0801 0.5806 0.7210 0.142 Uiso 1 2 a calc R . .
C26 C 1.092(3) 0.5502(13) 0.924(4) 0.173(16) Uani 1 2 a d D . .
H26A H 1.1770 0.5337 0.9340 0.259 Uiso 1 2 a calc R . .
H26B H 1.0321 0.5307 0.9587 0.259 Uiso 1 2 a calc R . .
H26C H 1.1134 0.5782 0.9836 0.259 Uiso 1 2 a calc R . .
C27 C 0.585(3) 0.6154(9) 0.616(3) 0.084(8) Uani 1 2 a d . . .
H27A H 0.5075 0.6374 0.5923 0.100 Uiso 1 2 a calc R . .
H27B H 0.6393 0.6188 0.7243 0.100 Uiso 1 2 a calc R . .
C28 C 0.522(3) 0.5648(10) 0.589(4) 0.116(12) Uani 1 2 a d . . .
H28A H 0.4585 0.5609 0.4848 0.140 Uiso 1 2 a calc R . .
H28B H 0.5956 0.5416 0.6114 0.140 Uiso 1 2 a calc R . .
C29 C 0.441(3) 0.5614(10) 0.706(5) 0.149(14) Uani 1 2 a d D . .
H29A H 0.5034 0.5706 0.8070 0.179 Uiso 1 2 a calc R . .
H29B H 0.3624 0.5828 0.6750 0.179 Uiso 1 2 a calc R . .
C30 C 0.390(4) 0.5129(12) 0.712(6) 0.23(2) Uani 1 2 a d D . .
H30A H 0.3412 0.5117 0.7847 0.348 Uiso 1 2 a calc R . .
H30B H 0.4677 0.4918 0.7438 0.348 Uiso 1 2 a calc R . .
H30C H 0.3265 0.5041 0.6127 0.348 Uiso 1 2 a calc R . .
C31 C 0.603(3) 0.6217(8) 0.354(3) 0.091(8) Uani 1 2 a d . . .
H31A H 0.6699 0.6282 0.3033 0.110 Uiso 1 2 a calc R . .
H31B H 0.5752 0.5892 0.3344 0.110 Uiso 1 2 a calc R . .
C32 C 0.475(2) 0.6516(8) 0.282(3) 0.093(8) Uani 1 2 a d . . .
H32A H 0.5007 0.6843 0.2963 0.111 Uiso 1 2 a calc R . .
H32B H 0.4058 0.6454 0.3297 0.111 Uiso 1 2 a calc R . .
C33 C 0.414(2) 0.6406(8) 0.111(3) 0.095(8) Uani 1 2 a d D . .
H33A H 0.4848 0.6467 0.0651 0.114 Uiso 1 2 a calc R . .
H33B H 0.3913 0.6076 0.0985 0.114 Uiso 1 2 a calc R . .
C34 C 0.284(2) 0.6686(9) 0.029(3) 0.114(10) Uani 1 2 a d D . .
H34A H 0.2497 0.6601 -0.0778 0.170 Uiso 1 2 a calc R . .
H34B H 0.3069 0.7013 0.0382 0.170 Uiso 1 2 a calc R . .
H34C H 0.2136 0.6624 0.0731 0.170 Uiso 1 2 a calc R . .
C35 C 0.725(2) 0.6771(8) 0.571(3) 0.090(9) Uani 1 2 a d . . .
H35A H 0.7779 0.6775 0.6800 0.108 Uiso 1 2 a calc R . .
H35B H 0.6441 0.6970 0.5528 0.108 Uiso 1 2 a calc R . .
C36 C 0.818(3) 0.6980(8) 0.486(3) 0.113(10) Uani 1 2 a d D . .
H36A H 0.9027 0.6793 0.5070 0.135 Uiso 1 2 a calc R . .
H36B H 0.7680 0.6972 0.3761 0.135 Uiso 1 2 a calc R . .
C37 C 0.859(3) 0.7486(9) 0.537(5) 0.148(15) Uani 1 2 a d D . .
H37A H 0.9089 0.7623 0.4748 0.178 Uiso 1 2 a calc R . .
H37B H 0.7752 0.7669 0.5224 0.178 Uiso 1 2 a calc R . .
C38 C 0.951(5) 0.7493(14) 0.704(6) 0.26(3) Uani 1 2 a d D . .
H38A H 0.9728 0.7810 0.7367 0.397 Uiso 1 2 a calc R . .
H38B H 1.0366 0.7327 0.7162 0.397 Uiso 1 2 a calc R . .
H38C H 0.9029 0.7346 0.7639 0.397 Uiso 1 2 a 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'
S S 0.1246 0.1234 '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
S7 Hg1 S6 89.0(2) . . y
S7 Hg1 S4 128.4(3) . . y
S6 Hg1 S4 112.7(2) . . y
S7 Hg1 S5 115.5(2) . . y
S6 Hg1 S5 127.0(3) . . y
S4 Hg1 S5 88.5(2) . . y
S1 C1 S3 128.5(19) . . y
S1 C1 S2 120.8(18) . . y
S3 C1 S2 110.6(15) . . y
C3 C2 S4 132.2(19) . . y
C3 C2 S2 114.0(17) . . y
S4 C2 S2 113.8(15) . . y
C2 C3 S3 117.7(18) . . y
C2 C3 S5 125.4(18) . . y
S3 C3 S5 116.7(14) . . y
C5 C4 S6 128.9(17) . . y
C5 C4 S8 115.5(16) . . y
S6 C4 S8 115.5(14) . . y
C4 C5 S7 128.9(17) . . y
C4 C5 S9 112.3(18) . . y
S7 C5 S9 118.8(16) . . y
S10 C6 S9 124.7(19) . . y
S10 C6 S8 124.3(18) . . y
S9 C6 S8 110.8(15) . . y
C2 S2 C1 97.7(12) . . y
C1 S3 C3 100.0(13) . . y
C2 S4 Hg1 96.1(9) . . y
C3 S5 Hg1 97.2(8) . . y
C4 S6 Hg1 95.9(8) . . y
C5 S7 Hg1 96.9(9) . . y
C6 S8 C4 99.6(13) . . y
C6 S9 C5 101.7(14) . . y
C19 N1 C11 110(2) . . y
C19 N1 C7 108.4(18) . . y
C11 N1 C7 105.7(19) . . y
C19 N1 C15 116.3(17) . . y
C11 N1 C15 111(2) . . y
C7 N1 C15 105.4(19) . . y
C8 C7 N1 120(2) . . y
C8 C7 H7A 107.4 . . ?
N1 C7 H7A 107.4 . . ?
C8 C7 H7B 107.4 . . ?
N1 C7 H7B 107.4 . . ?
H7A C7 H7B 106.9 . . ?
C7 C8 C9 114(2) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 113(2) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 122(2) . . ?
C12 C11 H11A 106.9 . . ?
N1 C11 H11A 106.9 . . ?
C12 C11 H11B 106.9 . . ?
N1 C11 H11B 106.9 . . ?
H11A C11 H11B 106.7 . . ?
C11 C12 C13 106(2) . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
C14' C13 C14 44(7) . . ?
C14' C13 C12 98(4) . . ?
C14 C13 C12 141(9) . . ?
C14' C13 H13A 111.3 . . ?
C14 C13 H13A 101.7 . . ?
C12 C13 H13A 101.7 . . ?
C14' C13 H13B 134.1 . . ?
C14 C13 H13B 101.7 . . ?
C12 C13 H13B 101.7 . . ?
H13A C13 H13B 104.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 N1 112(2) . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N1 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111(2) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 112(2) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 116(2) . . ?
N1 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 109(2) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C20 112(2) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 N2 C35 106.5(19) . . ?
C27 N2 C31 113.2(19) . . ?
C35 N2 C31 114(2) . . ?
C27 N2 C23 108.3(19) . . ?
C35 N2 C23 109.2(17) . . ?
C31 N2 C23 105.7(18) . . ?
C24 C23 N2 116(2) . . ?
C24 C23 H23A 108.2 . . ?
N2 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
N2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C23 C24 C25 108(3) . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 111(3) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 116(2) . . ?
N2 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N2 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 103(3) . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C28 111(3) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N2 115(2) . . ?
C32 C31 H31A 108.4 . . ?
N2 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
N2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 108.8(19) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 113(2) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 115(2) . . ?
N2 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C35 111(2) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 109(3) . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 S7 2.525(7) . y
Hg1 S6 2.527(6) . y
Hg1 S4 2.527(6) . y
Hg1 S5 2.540(6) . y
C1 S1 1.63(3) . y
C1 S3 1.68(3) . y
C1 S2 1.77(3) . y
C2 C3 1.33(3) . y
C2 S4 1.73(2) . y
C2 S2 1.75(2) . y
C3 S3 1.70(2) . y
C3 S5 1.78(2) . y
C4 C5 1.40(3) . y
C4 S6 1.72(2) . y
C4 S8 1.77(2) . y
C5 S7 1.68(3) . y
C5 S9 1.76(2) . y
C6 S10 1.67(3) . y
C6 S9 1.72(3) . y
C6 S8 1.72(3) . y
N1 C19 1.47(3) . y
N1 C11 1.48(3) . y
N1 C7 1.56(3) . y
N1 C15 1.56(3) . y
C7 C8 1.50(3) . y
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.50(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.51(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.48(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.556(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14' 1.510(19) . ?
C13 C14 1.51(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 C16 1.50(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.528(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.499(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.49(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.55(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N2 C27 1.49(3) . ?
N2 C35 1.50(3) . ?
N2 C31 1.52(3) . ?
N2 C23 1.55(3) . ?
C23 C24 1.49(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.54(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.499(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.57(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.57(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.496(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.50(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.52(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.510(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.55(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.537(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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
S4 C2 C3 S3 -177.0(15) . . . . ?
S2 C2 C3 S3 1(2) . . . . ?
S4 C2 C3 S5 8(3) . . . . ?
S2 C2 C3 S5 -173.5(13) . . . . ?
S6 C4 C5 S7 4(4) . . . . ?
S8 C4 C5 S7 -173.9(14) . . . . ?
S6 C4 C5 S9 -177.7(14) . . . . ?
S8 C4 C5 S9 5(2) . . . . ?
C3 C2 S2 C1 0(2) . . . . ?
S4 C2 S2 C1 178.4(14) . . . . ?
S1 C1 S2 C2 176(2) . . . . ?
S3 C1 S2 C2 -0.8(19) . . . . ?
S1 C1 S3 C3 -175(2) . . . . ?
S2 C1 S3 C3 1.4(19) . . . . ?
C2 C3 S3 C1 -2(2) . . . . ?
S5 C3 S3 C1 173.6(16) . . . . ?
C3 C2 S4 Hg1 -2(2) . . . . ?
S2 C2 S4 Hg1 179.3(10) . . . . ?
S7 Hg1 S4 C2 119.9(8) . . . . ?
S6 Hg1 S4 C2 -132.1(8) . . . . ?
S5 Hg1 S4 C2 -2.1(8) . . . . ?
C2 C3 S5 Hg1 -8(2) . . . . ?
S3 C3 S5 Hg1 177.1(11) . . . . ?
S7 Hg1 S5 C3 -128.0(8) . . . . ?
S6 Hg1 S5 C3 122.3(8) . . . . ?
S4 Hg1 S5 C3 4.6(8) . . . . ?
C5 C4 S6 Hg1 1(2) . . . . ?
S8 C4 S6 Hg1 178.8(11) . . . . ?
S7 Hg1 S6 C4 -3.3(8) . . . . ?
S4 Hg1 S6 C4 -135.1(8) . . . . ?
S5 Hg1 S6 C4 118.6(8) . . . . ?
C4 C5 S7 Hg1 -6(2) . . . . ?
S9 C5 S7 Hg1 175.6(12) . . . . ?
S6 Hg1 S7 C5 4.4(8) . . . . ?
S4 Hg1 S7 C5 123.1(8) . . . . ?
S5 Hg1 S7 C5 -126.8(8) . . . . ?
S10 C6 S8 C4 177.1(17) . . . . ?
S9 C6 S8 C4 1.0(16) . . . . ?
C5 C4 S8 C6 -4(2) . . . . ?
S6 C4 S8 C6 178.5(13) . . . . ?
S10 C6 S9 C5 -174.9(17) . . . . ?
S8 C6 S9 C5 1.2(16) . . . . ?
C4 C5 S9 C6 -4(2) . . . . ?
S7 C5 S9 C6 175.2(15) . . . . ?
C19 N1 C7 C8 -57(3) . . . . ?
C11 N1 C7 C8 60(2) . . . . ?
C15 N1 C7 C8 178(2) . . . . ?
N1 C7 C8 C9 177(2) . . . . ?
C7 C8 C9 C10 -177(2) . . . . ?
C19 N1 C11 C12 177(2) . . . . ?
C7 N1 C11 C12 60(3) . . . . ?
C15 N1 C11 C12 -53(3) . . . . ?
N1 C11 C12 C13 167(2) . . . . ?
C11 C12 C13 C14' -175(3) . . . . ?
C11 C12 C13 C14 173(11) . . . . ?
C19 N1 C15 C16 66(3) . . . . ?
C11 N1 C15 C16 -60(3) . . . . ?
C7 N1 C15 C16 -174.0(19) . . . . ?
N1 C15 C16 C17 -173.8(18) . . . . ?
C15 C16 C17 C18 -172(2) . . . . ?
C11 N1 C19 C20 -178(2) . . . . ?
C7 N1 C19 C20 -63(3) . . . . ?
C15 N1 C19 C20 55(3) . . . . ?
N1 C19 C20 C21 -177(2) . . . . ?
C19 C20 C21 C22 -176(2) . . . . ?
C27 N2 C23 C24 -52(3) . . . . ?
C35 N2 C23 C24 64(3) . . . . ?
C31 N2 C23 C24 -174(2) . . . . ?
N2 C23 C24 C25 -171(2) . . . . ?
C23 C24 C25 C26 -171(3) . . . . ?
C35 N2 C27 C28 -179(2) . . . . ?
C31 N2 C27 C28 55(3) . . . . ?
C23 N2 C27 C28 -62(3) . . . . ?
N2 C27 C28 C29 177(2) . . . . ?
C27 C28 C29 C30 -172(3) . . . . ?
C27 N2 C31 C32 63(3) . . . . ?
C35 N2 C31 C32 -59(3) . . . . ?
C23 N2 C31 C32 -179(2) . . . . ?
N2 C31 C32 C33 -179(2) . . . . ?
C31 C32 C33 C34 179(2) . . . . ?
C27 N2 C35 C36 -178(2) . . . . ?
C31 N2 C35 C36 -53(3) . . . . ?
C23 N2 C35 C36 65(3) . . . . ?
N2 C35 C36 C37 178(2) . . . . ?
C35 C36 C37 C38 65(4) . . . . ?
