#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301725.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_4301725
loop_
_publ_author_name
'Xiao-Yan Tang'
'Rong-Xin Yuan'
'Zhi-Gang Ren'
'Hong-Xi Li'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_address
;         
College of Chemistry, Chemical Engineering and Materials Science 
Suzhou University, Suzhou 215123, Jiangsu, 
P. R. China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Interactions of a Cationic Mercury(II) Thiolate Complex
[Hg(Tab)2](PF6)2 with N-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2639
_journal_page_last               2651
_journal_paper_doi               10.1021/ic8021744
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C21 H36 Hg N4 S2, 2(F6 P)'
_chemical_formula_sum            'C21 H36 F12 Hg N4 P2 S2'
_chemical_formula_weight         899.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                111.01(3)
_cell_angle_beta                 96.34(3)
_cell_angle_gamma                111.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.122(2)
_cell_length_b                   13.077(3)
_cell_length_c                   14.296(3)
_cell_measurement_reflns_used    6361
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0910
_cell_volume                     1582.0(9)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15452
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.189
_exptl_absorpt_correction_T_max  0.1498
_exptl_absorpt_correction_T_min  0.1078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0415
_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)+(0.0501P)²+4.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                5269
_reflns_number_total             5742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021744_si_002_09.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301725
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 0.94714(3) 0.247510(19) 0.947491(18) 0.04274(13) Uani 1 1 d . . .
S1 S 0.7888(2) 0.12938(14) 1.02048(14) 0.0518(3) Uani 1 1 d . . .
S2 S 1.1930(2) 0.33846(14) 0.93190(14) 0.0518(3) Uani 1 1 d . . .
N1 N 0.5540(5) -0.4098(4) 0.7509(4) 0.0431(8) Uani 1 1 d . . .
N2 N 1.1773(5) -0.1319(4) 0.6263(4) 0.0431(8) Uani 1 1 d . . .
N3 N 0.7985(7) 0.1655(6) 0.7667(5) 0.0551(15) Uani 1 1 d D . .
H3A H 0.800(9) 0.100(4) 0.736(6) 0.07(3) Uiso 1 1 d D . .
H3B H 0.839(9) 0.214(6) 0.743(7) 0.08(3) Uiso 1 1 d D . .
N4 N 0.8266(6) 0.3850(5) 0.9644(4) 0.0438(12) Uani 1 1 d . . .
H4A H 0.8473 0.4338 1.0324 0.053 Uiso 1 1 calc R . .
H4B H 0.8650 0.4323 0.9324 0.053 Uiso 1 1 calc R . .
C1 C 0.7253(7) -0.0245(5) 0.9315(5) 0.0411(14) Uani 1 1 d . . .
C2 C 0.5779(7) -0.1026(6) 0.9073(5) 0.0459(8) Uani 1 1 d . . .
H2 H 0.5130 -0.0705 0.9302 0.055 Uiso 1 1 calc R . .
C3 C 0.5247(7) -0.2256(6) 0.8507(5) 0.0459(8) Uani 1 1 d . . .
H3 H 0.4255 -0.2758 0.8373 0.055 Uiso 1 1 calc R . .
C4 C 0.6175(6) -0.2752(5) 0.8135(5) 0.0354(12) Uani 1 1 d . . .
C5 C 0.7638(7) -0.2002(6) 0.8324(5) 0.0459(8) Uani 1 1 d . . .
H5 H 0.8271 -0.2325 0.8064 0.055 Uiso 1 1 calc R . .
C6 C 0.8159(7) -0.0754(6) 0.8910(5) 0.0459(8) Uani 1 1 d . . .
H6 H 0.9146 -0.0249 0.9032 0.055 Uiso 1 1 calc R . .
C7 C 0.6674(8) -0.4509(7) 0.7192(7) 0.072(2) Uani 1 1 d . . .
H7A H 0.7110 -0.4142 0.6761 0.107 Uiso 1 1 calc R . .
H7B H 0.6222 -0.5377 0.6808 0.107 Uiso 1 1 calc R . .
H7C H 0.7424 -0.4272 0.7802 0.107 Uiso 1 1 calc R . .
C8 C 0.4393(7) -0.4485(6) 0.6529(5) 0.0508(16) Uani 1 1 d . . .
H8A H 0.4839 -0.4085 0.6122 0.076 Uiso 1 1 calc R . .
H8B H 0.3615 -0.4268 0.6710 0.076 Uiso 1 1 calc R . .
H8C H 0.3994 -0.5349 0.6130 0.076 Uiso 1 1 calc R . .
C9 C 0.4830(9) -0.4731(6) 0.8143(6) 0.0595(19) Uani 1 1 d . . .
H9A H 0.4447 -0.5595 0.7747 0.089 Uiso 1 1 calc R . .
H9B H 0.4039 -0.4526 0.8311 0.089 Uiso 1 1 calc R . .
H9C H 0.5551 -0.4476 0.8775 0.089 Uiso 1 1 calc R . .
C10 C 1.1936(9) 0.2035(6) 0.8418(5) 0.0536(7) Uani 1 1 d . . .
C11 C 1.2296(9) 0.1282(6) 0.8764(6) 0.0536(7) Uani 1 1 d . . .
H11 H 1.2571 0.1500 0.9476 0.064 Uiso 1 1 calc R . .
C12 C 1.2250(9) 0.0202(6) 0.8058(5) 0.0536(7) Uani 1 1 d . . .
H12 H 1.2469 -0.0303 0.8304 0.064 Uiso 1 1 calc R . .
C13 C 1.1895(9) -0.0125(6) 0.7025(5) 0.0536(7) Uani 1 1 d . . .
C14 C 1.1604(9) 0.0646(6) 0.6673(5) 0.0536(7) Uani 1 1 d . . .
H14 H 1.1397 0.0452 0.5964 0.064 Uiso 1 1 calc R . .
C15 C 1.1620(8) 0.1708(6) 0.7372(5) 0.0536(7) Uani 1 1 d . . .
H15 H 1.1409 0.2213 0.7122 0.064 Uiso 1 1 calc R . .
C16 C 1.2717(11) -0.1775(8) 0.6764(8) 0.085(3) Uani 1 1 d . . .
H16A H 1.2644 -0.2524 0.6252 0.127 Uiso 1 1 calc R . .
H16B H 1.2370 -0.1908 0.7328 0.127 Uiso 1 1 calc R . .
H16C H 1.3727 -0.1179 0.7026 0.127 Uiso 1 1 calc R . .
C17 C 1.2346(14) -0.1230(8) 0.5378(8) 0.100(4) Uani 1 1 d . . .
H17A H 1.2397 -0.1974 0.4976 0.149 Uiso 1 1 calc R . .
H17B H 1.3314 -0.0567 0.5635 0.149 Uiso 1 1 calc R . .
H17C H 1.1700 -0.1090 0.4945 0.149 Uiso 1 1 calc R . .
C18 C 1.0245(9) -0.2257(7) 0.5949(9) 0.088(3) Uani 1 1 d . . .
H18A H 0.9601 -0.2064 0.5569 0.131 Uiso 1 1 calc R . .
H18B H 0.9950 -0.2282 0.6559 0.131 Uiso 1 1 calc R . .
H18C H 1.0190 -0.3035 0.5514 0.131 Uiso 1 1 calc R . .
C19 C 0.6425(8) 0.1441(7) 0.7530(6) 0.063(2) Uani 1 1 d . . .
H19A H 0.5957 0.0885 0.7823 0.076 Uiso 1 1 calc R . .
H19B H 0.5930 0.1050 0.6790 0.076 Uiso 1 1 calc R . .
C20 C 0.6212(8) 0.2577(7) 0.8031(6) 0.0576(18) Uani 1 1 d . . .
H20A H 0.6759 0.3153 0.7779 0.069 Uiso 1 1 calc R . .
H20B H 0.5176 0.2370 0.7784 0.069 Uiso 1 1 calc R . .
C21 C 0.6655(7) 0.3212(6) 0.9198(6) 0.0538(17) Uani 1 1 d . . .
H21A H 0.6241 0.3794 0.9414 0.065 Uiso 1 1 calc R . .
H21B H 0.6248 0.2620 0.9470 0.065 Uiso 1 1 calc R . .
P1 P 0.62997(19) 0.81411(14) 0.53484(14) 0.0449(4) Uani 1 1 d . . .
P2 P 0.98253(18) 0.50391(15) 0.28626(14) 0.0446(4) Uani 1 1 d . . .
F1 F 0.6423(7) 0.7536(5) 0.4213(4) 0.1015(19) Uani 1 1 d . . .
F2 F 0.7912(5) 0.9190(4) 0.5679(5) 0.0861(15) Uani 1 1 d . . .
F3 F 0.4677(5) 0.7093(4) 0.5017(4) 0.0826(14) Uani 1 1 d . . .
F4 F 0.5682(6) 0.8957(5) 0.5033(5) 0.0907(16) Uani 1 1 d . . .
F5 F 0.6126(6) 0.8713(5) 0.6480(4) 0.0826(14) Uani 1 1 d . . .
F6 F 0.6908(5) 0.7311(4) 0.5669(4) 0.0808(14) Uani 1 1 d . . .
F7 F 0.9064(7) 0.4869(7) 0.3726(5) 0.109(2) Uani 1 1 d . . .
F8 F 1.0041(6) 0.3846(5) 0.2639(6) 0.1035(19) Uani 1 1 d . . .
F9 F 1.1383(5) 0.5791(5) 0.3672(4) 0.0975(18) Uani 1 1 d . . .
F10 F 0.8280(5) 0.4266(6) 0.2020(4) 0.0975(18) Uani 1 1 d . . .
F11 F 0.9612(8) 0.6211(5) 0.3091(6) 0.125(2) Uani 1 1 d . . .
F12 F 1.0575(6) 0.5150(6) 0.1973(4) 0.1040(19) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Hg1 S2 147.09(7) . . ?
S1 Hg1 N3 103.78(18) . . ?
S2 Hg1 N3 101.00(17) . . ?
S1 Hg1 N4 95.43(14) . . ?
S2 Hg1 N4 110.64(13) . . ?
N3 Hg1 N4 78.2(2) . . ?
C1 S1 Hg1 106.1(2) . . ?
C10 S2 Hg1 97.4(3) . . ?
C7 N1 C4 112.3(5) . . ?
C7 N1 C8 107.5(6) . . ?
C4 N1 C8 110.0(5) . . ?
C7 N1 C9 108.1(6) . . ?
C4 N1 C9 109.6(5) . . ?
C8 N1 C9 109.1(5) . . ?
C17 N2 C18 113.7(8) . . ?
C17 N2 C13 112.6(5) . . ?
C18 N2 C13 109.6(6) . . ?
C17 N2 C16 104.1(7) . . ?
C18 N2 C16 105.1(6) . . ?
C13 N2 C16 111.4(6) . . ?
C19 N3 Hg1 116.0(5) . . ?
C19 N3 H3A 108(6) . . ?
Hg1 N3 H3A 105(6) . . ?
C19 N3 H3B 109(6) . . ?
Hg1 N3 H3B 107(6) . . ?
H3A N3 H3B 112(9) . . ?
C21 N4 Hg1 113.9(4) . . ?
C21 N4 H4A 108.8 . . ?
Hg1 N4 H4A 108.8 . . ?
C21 N4 H4B 108.8 . . ?
Hg1 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
C6 C1 C2 116.9(6) . . ?
C6 C1 S1 124.1(5) . . ?
C2 C1 S1 118.7(5) . . ?
C3 C2 C1 122.1(6) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 N1 118.2(5) . . ?
C5 C4 N1 122.2(5) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.9(6) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.4(6) . . ?
C15 C10 S2 122.1(5) . . ?
C11 C10 S2 120.5(5) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 N2 121.1(6) . . ?
C14 C13 N2 120.2(6) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.8(6) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 114.2(6) . . ?
N3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 117.9(6) . . ?
C21 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.2 . . ?
N4 C21 C20 112.4(6) . . ?
N4 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
N4 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
F1 P1 F5 178.1(3) . . ?
F1 P1 F4 90.7(3) . . ?
F5 P1 F4 89.5(3) . . ?
F1 P1 F2 90.5(3) . . ?
F5 P1 F2 91.3(3) . . ?
F4 P1 F2 88.5(3) . . ?
F1 P1 F3 89.6(3) . . ?
F5 P1 F3 88.6(3) . . ?
F4 P1 F3 91.1(3) . . ?
F2 P1 F3 179.7(3) . . ?
F1 P1 F6 89.5(3) . . ?
F5 P1 F6 90.3(3) . . ?
F4 P1 F6 179.4(3) . . ?
F2 P1 F6 92.0(3) . . ?
F3 P1 F6 88.3(3) . . ?
F11 P2 F7 88.9(4) . . ?
F11 P2 F9 90.8(4) . . ?
F7 P2 F9 91.4(4) . . ?
F11 P2 F12 93.3(4) . . ?
F7 P2 F12 177.5(4) . . ?
F9 P2 F12 89.4(3) . . ?
F11 P2 F10 90.2(4) . . ?
F7 P2 F10 90.1(3) . . ?
F9 P2 F10 178.2(3) . . ?
F12 P2 F10 89.0(3) . . ?
F11 P2 F8 179.5(4) . . ?
F7 P2 F8 90.6(4) . . ?
F9 P2 F8 89.0(3) . . ?
F12 P2 F8 87.1(4) . . ?
F10 P2 F8 90.0(4) . . ?
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 S1 2.4028(19) . ?
Hg1 S2 2.413(2) . ?
Hg1 N3 2.466(6) . ?
Hg1 N4 2.475(5) . ?
S1 C1 1.768(6) . ?
S2 C10 1.776(7) . ?
N1 C7 1.484(8) . ?
N1 C4 1.495(7) . ?
N1 C8 1.507(8) . ?
N1 C9 1.508(9) . ?
N2 C17 1.473(10) . ?
N2 C18 1.474(9) . ?
N2 C13 1.500(8) . ?
N2 C16 1.533(10) . ?
N3 C19 1.477(10) . ?
N3 H3A 0.82(7) . ?
N3 H3B 0.83(9) . ?
N4 C21 1.471(8) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C6 1.379(9) . ?
C1 C2 1.384(9) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C5 C6 1.393(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.364(9) . ?
C10 C11 1.384(9) . ?
C11 C12 1.392(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.346(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(9) . ?
C14 C15 1.383(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.507(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.499(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
P1 F1 1.573(5) . ?
P1 F5 1.580(5) . ?
P1 F4 1.581(5) . ?
P1 F2 1.584(5) . ?
P1 F3 1.591(5) . ?
P1 F6 1.595(5) . ?
P2 F11 1.549(5) . ?
P2 F7 1.565(5) . ?
P2 F9 1.565(5) . ?
P2 F12 1.575(5) . ?
P2 F10 1.576(5) . ?
P2 F8 1.577(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A F10 0.90 2.49 3.239(8) 141.5 1_556
N4 H4B F12 0.90 2.32 3.175(8) 159.0 2_766
C17 H17B F4 0.96 2.55 3.221(11) 127.3 2_766
C3 H3 F10 0.93 2.45 3.376(8) 173.6 2_656
C7 H7B F3 0.96 2.54 3.363(9) 143.4 2_656
C8 H8B F7 0.96 2.47 3.308(9) 146.0 2_656
C9 H9B F10 0.96 2.51 3.415(10) 157.1 2_656
C12 H12 S1 0.93 2.86 3.657(7) 144.9 2_757
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
S2 Hg1 S1 C1 -87.6(3) . . . . ?
N3 Hg1 S1 C1 50.2(3) . . . . ?
N4 Hg1 S1 C1 129.4(3) . . . . ?
S1 Hg1 S2 C10 76.6(3) . . . . ?
N3 Hg1 S2 C10 -61.8(3) . . . . ?
N4 Hg1 S2 C10 -143.2(3) . . . . ?
S1 Hg1 N3 C19 44.0(5) . . . . ?
S2 Hg1 N3 C19 -157.8(5) . . . . ?
N4 Hg1 N3 C19 -48.7(5) . . . . ?
S1 Hg1 N4 C21 -51.4(5) . . . . ?
S2 Hg1 N4 C21 149.1(4) . . . . ?
N3 Hg1 N4 C21 51.6(5) . . . . ?
Hg1 S1 C1 C6 49.5(6) . . . . ?
Hg1 S1 C1 C2 -136.6(5) . . . . ?
C6 C1 C2 C3 3.5(10) . . . . ?
S1 C1 C2 C3 -170.9(5) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C2 C3 C4 N1 -179.2(6) . . . . ?
C7 N1 C4 C3 -178.0(7) . . . . ?
C8 N1 C4 C3 62.3(7) . . . . ?
C9 N1 C4 C3 -57.7(7) . . . . ?
C7 N1 C4 C5 3.7(9) . . . . ?
C8 N1 C4 C5 -116.1(7) . . . . ?
C9 N1 C4 C5 123.9(7) . . . . ?
C3 C4 C5 C6 1.4(10) . . . . ?
N1 C4 C5 C6 179.7(6) . . . . ?
C2 C1 C6 C5 -2.9(10) . . . . ?
S1 C1 C6 C5 171.1(5) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
Hg1 S2 C10 C15 96.9(7) . . . . ?
Hg1 S2 C10 C11 -84.4(7) . . . . ?
C15 C10 C11 C12 -3.6(12) . . . . ?
S2 C10 C11 C12 177.7(6) . . . . ?
C10 C11 C12 C13 1.8(12) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C11 C12 C13 N2 -176.9(7) . . . . ?
C17 N2 C13 C12 -142.0(9) . . . . ?
C18 N2 C13 C12 90.4(9) . . . . ?
C16 N2 C13 C12 -25.4(10) . . . . ?
C17 N2 C13 C14 39.8(10) . . . . ?
C18 N2 C13 C14 -87.8(9) . . . . ?
C16 N2 C13 C14 156.3(8) . . . . ?
C12 C13 C14 C15 -2.7(12) . . . . ?
N2 C13 C14 C15 175.6(7) . . . . ?
C11 C10 C15 C14 2.3(12) . . . . ?
S2 C10 C15 C14 -179.0(6) . . . . ?
C13 C14 C15 C10 0.8(12) . . . . ?
Hg1 N3 C19 C20 63.8(8) . . . . ?
N3 C19 C20 C21 -68.9(9) . . . . ?
Hg1 N4 C21 C20 -70.3(6) . . . . ?
C19 C20 C21 N4 72.9(8) . . . . ?
