#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301726.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_4301726
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         'C24 H43 Hg N5 S2, 2(F6 P)'
_chemical_formula_sum            'C24 H43 F12 Hg N5 P2 S2'
_chemical_formula_weight         956.30
_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                104.09(3)
_cell_angle_beta                 102.62(3)
_cell_angle_gamma                92.34(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0991(18)
_cell_length_b                   10.815(2)
_cell_length_c                   19.090(4)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0677
_cell_volume                     1769.3(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16721
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.646
_exptl_absorpt_correction_T_max  0.2462
_exptl_absorpt_correction_T_min  0.1819
_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    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6394
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+2.3059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5384
_reflns_number_total             6394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021744_si_002_10.cif
_cod_data_source_block           11
_cod_database_code               4301726
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 0.546060(19) 0.725554(17) 0.538085(9) 0.05461(6) Uani 1 1 d . . .
S1 S 0.30881(14) 0.81470(13) 0.52216(6) 0.0651(4) Uani 1 1 d . . .
S2 S 0.72201(14) 0.60125(12) 0.59719(6) 0.0631(4) Uani 1 1 d . . .
N1 N 0.1431(4) 0.9021(3) 0.81838(18) 0.0495(7) Uani 1 1 d . . .
N2 N 0.7170(2) 0.6266(2) 0.91674(11) 0.0495(7) Uani 1 1 d . . .
N3 N 0.5780(2) 0.6411(2) 0.41387(11) 0.0681(13) Uani 1 1 d RD . .
H3A H 0.5128 0.5759 0.4075 0.082 Uiso 1 1 d RD . .
H3B H 0.5404 0.6925 0.3875 0.082 Uiso 1 1 d RD . .
N4 N 0.7487(2) 0.8876(2) 0.53189(11) 0.0510(10) Uani 1 1 d RD . .
H4 H 0.7086 0.9261 0.4983 0.061 Uiso 1 1 d RD . .
N5 N 0.5924(5) 1.2305(4) 0.7093(2) 0.0878(17) Uani 1 1 d D . .
H5A H 0.605(5) 1.2985(12) 0.7462(8) 0.105 Uiso 1 1 d D . .
H5B H 0.5269(13) 1.1769(14) 0.7168(12) 0.105 Uiso 1 1 d D . .
C1 C 0.2679(4) 0.8375(4) 0.6105(2) 0.0464(11) Uani 1 1 d . . .
C2 C 0.2911(6) 0.9570(5) 0.6595(3) 0.0702(16) Uani 1 1 d . A .
H2 H 0.3353 1.0250 0.6469 0.084 Uiso 1 1 calc R . .
C3 C 0.2510(6) 0.9790(4) 0.7265(3) 0.0661(15) Uani 1 1 d . . .
H3 H 0.2661 1.0611 0.7581 0.079 Uiso 1 1 calc R A .
C4 C 0.1887(4) 0.8795(4) 0.7465(2) 0.0431(11) Uani 1 1 d . A .
C5 C 0.1639(5) 0.7597(4) 0.6988(2) 0.0605(14) Uani 1 1 d . . .
H5 H 0.1202 0.6919 0.7117 0.073 Uiso 1 1 calc R A .
C6 C 0.2034(6) 0.7397(4) 0.6321(3) 0.0624(15) Uani 1 1 d . A .
H6 H 0.1863 0.6576 0.6004 0.075 Uiso 1 1 calc R . .
C7 C 0.2766(14) 0.9804(12) 0.8800(6) 0.0715(8) Uani 0.431(3) 1 d P A 1
H7A H 0.2753 1.0695 0.8808 0.107 Uiso 0.431(3) 1 calc PR A 1
H7B H 0.3702 0.9514 0.8703 0.107 Uiso 0.431(3) 1 calc PR A 1
H7C H 0.2671 0.9692 0.9272 0.107 Uiso 0.431(3) 1 calc PR A 1
C7A C 0.1749(11) 1.0362(9) 0.8655(5) 0.0715(8) Uani 0.569(3) 1 d P A 2
H7AA H 0.1147 1.0910 0.8409 0.107 Uiso 0.569(3) 1 calc PR A 2
H7AB H 0.2802 1.0642 0.8738 0.107 Uiso 0.569(3) 1 calc PR A 2
H7AC H 0.1504 1.0401 0.9124 0.107 Uiso 0.569(3) 1 calc PR A 2
C8 C 0.0028(13) 0.9659(12) 0.8114(6) 0.0715(8) Uani 0.431(3) 1 d P A 1
H8A H -0.0094 1.0031 0.7699 0.107 Uiso 0.431(3) 1 calc PR A 1
H8B H 0.0083 1.0320 0.8561 0.107 Uiso 0.431(3) 1 calc PR A 1
H8C H -0.0820 0.9043 0.8037 0.107 Uiso 0.431(3) 1 calc PR A 1
C8A C -0.0263(10) 0.8676(9) 0.8024(5) 0.0715(8) Uani 0.569(3) 1 d P A 2
H8AA H -0.0778 0.9160 0.7701 0.107 Uiso 0.569(3) 1 calc PR A 2
H8AB H -0.0586 0.8874 0.8481 0.107 Uiso 0.569(3) 1 calc PR A 2
H8AC H -0.0498 0.7778 0.7787 0.107 Uiso 0.569(3) 1 calc PR A 2
C9 C 0.1144(14) 0.7820(11) 0.8403(6) 0.0715(8) Uani 0.431(3) 1 d P A 1
H9A H 0.0149 0.7420 0.8140 0.107 Uiso 0.431(3) 1 calc PR A 1
H9B H 0.1214 0.8018 0.8928 0.107 Uiso 0.431(3) 1 calc PR A 1
H9C H 0.1883 0.7247 0.8281 0.107 Uiso 0.431(3) 1 calc PR A 1
C9A C 0.2181(11) 0.8147(9) 0.8634(5) 0.0715(8) Uani 0.569(3) 1 d P A 2
H9AA H 0.3259 0.8352 0.8758 0.107 Uiso 0.569(3) 1 calc PR A 2
H9AB H 0.1934 0.7272 0.8348 0.107 Uiso 0.569(3) 1 calc PR A 2
H9AC H 0.1828 0.8263 0.9082 0.107 Uiso 0.569(3) 1 calc PR A 2
C10 C 0.7077(4) 0.6227(4) 0.8361(2) 0.0401(11) Uani 1 1 d . . .
C11 C 0.7054(4) 0.6139(4) 0.6890(2) 0.0452(12) Uani 1 1 d . . .
C12 C 0.6176(5) 0.6922(4) 0.7263(2) 0.0535(13) Uani 1 1 d . . .
H12 H 0.5566 0.7434 0.7021 0.064 Uiso 1 1 calc R . .
C13 C 0.6185(5) 0.6962(4) 0.8001(2) 0.0520(13) Uani 1 1 d . . .
H13A H 0.5577 0.7495 0.8246 0.062 Uiso 1 1 calc R . .
C14 C 0.7967(5) 0.5435(4) 0.7994(2) 0.0535(13) Uani 1 1 d . . .
H14 H 0.8588 0.4934 0.8239 0.064 Uiso 1 1 calc R . .
C15 C 0.7941(5) 0.5386(4) 0.7270(2) 0.0508(13) Uani 1 1 d . . .
H15 H 0.8532 0.4834 0.7026 0.061 Uiso 1 1 calc R . .
C16 C 0.6000(6) 0.7026(5) 0.9478(3) 0.0715(8) Uani 1 1 d . . .
H16A H 0.5006 0.6643 0.9202 0.107 Uiso 1 1 calc R . .
H16B H 0.6130 0.7890 0.9440 0.107 Uiso 1 1 calc R . .
H16C H 0.6118 0.7028 0.9991 0.107 Uiso 1 1 calc R . .
C17 C 0.6976(6) 0.4942(5) 0.9268(3) 0.0715(8) Uani 1 1 d . . .
H17A H 0.5998 0.4533 0.8985 0.107 Uiso 1 1 calc R . .
H17B H 0.7060 0.4992 0.9785 0.107 Uiso 1 1 calc R . .
H17C H 0.7747 0.4453 0.9099 0.107 Uiso 1 1 calc R . .
C18 C 0.8704(6) 0.6906(5) 0.9624(3) 0.0715(8) Uani 1 1 d . . .
H18A H 0.9482 0.6442 0.9444 0.107 Uiso 1 1 calc R . .
H18B H 0.8790 0.6912 1.0135 0.107 Uiso 1 1 calc R . .
H18C H 0.8816 0.7770 0.9584 0.107 Uiso 1 1 calc R . .
C19 C 0.7349(6) 0.6229(5) 0.4080(3) 0.0730(17) Uani 1 1 d . . .
H19A H 0.7341 0.5729 0.3582 0.088 Uiso 1 1 calc R . .
H19B H 0.7802 0.5750 0.4427 0.088 Uiso 1 1 calc R . .
C20 C 0.8293(6) 0.7482(5) 0.4241(3) 0.0737(16) Uani 1 1 d . . .
H20A H 0.7745 0.8001 0.3944 0.088 Uiso 1 1 calc R . .
H20B H 0.9216 0.7309 0.4075 0.088 Uiso 1 1 calc R . .
C21 C 0.8727(5) 0.8263(5) 0.5036(3) 0.0680(15) Uani 1 1 d . . .
H21A H 0.9140 0.7711 0.5347 0.082 Uiso 1 1 calc R . .
H21B H 0.9524 0.8923 0.5085 0.082 Uiso 1 1 calc R . .
C22 C 0.8049(6) 0.9813(5) 0.6035(3) 0.0711(17) Uani 1 1 d . . .
H22A H 0.8764 1.0454 0.5983 0.085 Uiso 1 1 calc R . .
H22B H 0.8580 0.9385 0.6393 0.085 Uiso 1 1 calc R . .
C23 C 0.6783(6) 1.0464(5) 0.6325(3) 0.0671(16) Uani 1 1 d . . .
H23A H 0.6033 1.0585 0.5907 0.081 Uiso 1 1 calc R . .
H23B H 0.6300 0.9897 0.6549 0.081 Uiso 1 1 calc R . .
C24 C 0.7243(7) 1.1712(5) 0.6874(3) 0.084(2) Uani 1 1 d . . .
H24A H 0.7763 1.2280 0.6664 0.100 Uiso 1 1 calc R . .
H24B H 0.7942 1.1597 0.7310 0.100 Uiso 1 1 calc R . .
P1 P 0.29656(15) 0.88803(12) 1.08455(7) 0.0585(4) Uani 1 1 d . . .
P2 P 0.21171(14) 0.39992(12) 0.82304(7) 0.0572(4) Uani 1 1 d . . .
F1 F 0.1821(5) 0.8201(4) 1.1161(2) 0.1430(16) Uani 1 1 d . . .
F2 F 0.3247(7) 0.9993(4) 1.1531(2) 0.174(2) Uani 1 1 d . . .
F3 F 0.4031(5) 0.9484(5) 1.0475(3) 0.1773(17) Uani 1 1 d . . .
F4 F 0.2605(6) 0.7698(4) 1.0156(2) 0.160(2) Uani 1 1 d . . .
F5 F 0.1638(4) 0.9537(4) 1.0433(2) 0.1277(13) Uani 1 1 d . . .
F6 F 0.4264(4) 0.8196(4) 1.1235(2) 0.1124(13) Uani 1 1 d . . .
F7 F 0.0754(9) 0.3202(9) 0.8255(6) 0.145(4) Uani 0.431(3) 1 d P A 1
F7A F 0.0850(7) 0.4068(9) 0.8657(4) 0.158(3) Uani 0.569(3) 1 d P A 2
F8 F 0.3243(11) 0.5016(9) 0.8188(7) 0.157(4) Uani 0.431(3) 1 d P A 1
F8A F 0.3570(7) 0.4230(11) 0.7948(4) 0.184(4) Uani 0.569(3) 1 d P A 2
F9 F 0.3189(8) 0.3673(10) 0.8909(4) 0.118(3) Uani 0.431(3) 1 d P A 1
F9A F 0.2720(13) 0.3144(9) 0.8728(5) 0.188(4) Uani 0.569(3) 1 d P A 2
F10 F 0.0999(9) 0.4086(12) 0.7564(4) 0.150(4) Uani 0.431(3) 1 d P A 1
F10A F 0.1268(8) 0.4769(6) 0.7689(3) 0.108(2) Uani 0.569(3) 1 d P A 2
F11 F 0.1587(10) 0.5156(7) 0.8744(4) 0.101(3) Uani 0.431(3) 1 d P A 1
F11A F 0.2894(13) 0.5062(11) 0.8883(5) 0.261(5) Uani 0.569(3) 1 d P A 2
F12 F 0.2773(8) 0.3005(7) 0.7730(4) 0.090(3) Uani 0.431(3) 1 d P A 1
F12A F 0.1661(17) 0.2759(8) 0.7620(6) 0.233(7) Uani 0.569(3) 1 d P A 2
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'
F F 0.0171 0.0103 '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'
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
S1 Hg1 S2 150.66(5) . . ?
S1 Hg1 N3 105.00(7) . . ?
S2 Hg1 N3 96.67(7) . . ?
S1 Hg1 N4 108.78(6) . . ?
S2 Hg1 N4 94.57(6) . . ?
N3 Hg1 N4 78.56(7) . . ?
C1 S1 Hg1 103.12(14) . . ?
C11 S2 Hg1 110.65(15) . . ?
C8 N1 C4 108.3(5) . . ?
C8 N1 C9 108.1(8) . . ?
C4 N1 C9 113.2(5) . . ?
C8 N1 C7A 70.4(6) . . ?
C4 N1 C7A 115.4(5) . . ?
C9 N1 C7A 128.9(6) . . ?
C8 N1 C9A 136.7(7) . . ?
C4 N1 C9A 110.3(5) . . ?
C7A N1 C9A 108.5(5) . . ?
C4 N1 C8A 108.5(4) . . ?
C9 N1 C8A 70.9(6) . . ?
C7A N1 C8A 106.8(6) . . ?
C9A N1 C8A 107.0(6) . . ?
C8 N1 C7 113.8(7) . . ?
C4 N1 C7 108.0(6) . . ?
C9 N1 C7 105.4(7) . . ?
C9A N1 C7 71.2(6) . . ?
C8A N1 C7 141.3(6) . . ?
C17 N2 C16 107.9(3) . . ?
C17 N2 C18 109.0(3) . . ?
C16 N2 C18 107.1(3) . . ?
C17 N2 C10 111.1(3) . . ?
C16 N2 C10 113.0(3) . . ?
C18 N2 C10 108.6(3) . . ?
C19 N3 Hg1 115.41 . . ?
C19 N3 H3A 121.0 . . ?
Hg1 N3 H3A 90.3 . . ?
C19 N3 H3B 109.9 . . ?
Hg1 N3 H3B 107.5 . . ?
H3A N3 H3B 110.8 . . ?
C22 N4 C21 111.56 . . ?
C22 N4 Hg1 111.44 . . ?
C21 N4 Hg1 112.26 . . ?
C22 N4 H4 110.0 . . ?
C21 N4 H4 103.9 . . ?
Hg1 N4 H4 107.5 . . ?
C24 N5 H5A 121(3) . . ?
C24 N5 H5B 113.8(12) . . ?
H5A N5 H5B 106(3) . . ?
C2 C1 C6 116.7(4) . . ?
C2 C1 S1 120.9(4) . . ?
C6 C1 S1 122.3(3) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 N1 120.3(4) . . ?
C5 C4 N1 120.1(4) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
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 C7A H7AA 109.5 . . ?
N1 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N1 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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 C8A H8AA 109.5 . . ?
N1 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N1 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 . . ?
N1 C9A H9AA 109.5 . . ?
N1 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
N1 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C13 C10 C14 119.6(4) . . ?
C13 C10 N2 122.4(4) . . ?
C14 C10 N2 118.0(3) . . ?
C12 C11 C15 117.6(4) . . ?
C12 C11 S2 126.5(3) . . ?
C15 C11 S2 115.8(3) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C10 C13 C12 120.2(4) . . ?
C10 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C10 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C14 H14 120.0 . . ?
C14 C15 C11 121.7(4) . . ?
C14 C15 H15 119.2 . . ?
C11 C15 H15 119.2 . . ?
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 112.02 . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 117.0(5) . . ?
C19 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
C21 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
N4 C21 C20 115.02 . . ?
N4 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
N4 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N4 C22 C23 111.95 . . ?
N4 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 115.3(5) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 N5 111.4(5) . . ?
C23 C24 H24A 109.4 . . ?
N5 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
N5 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
F2 P1 F3 94.6(3) . . ?
F2 P1 F1 89.6(3) . . ?
F3 P1 F1 175.5(3) . . ?
F2 P1 F4 176.7(3) . . ?
F3 P1 F4 88.7(3) . . ?
F1 P1 F4 87.2(3) . . ?
F2 P1 F6 90.6(2) . . ?
F3 P1 F6 92.1(2) . . ?
F1 P1 F6 89.5(2) . . ?
F4 P1 F6 89.6(2) . . ?
F2 P1 F5 90.9(2) . . ?
F3 P1 F5 88.1(2) . . ?
F1 P1 F5 90.2(2) . . ?
F4 P1 F5 88.8(2) . . ?
F6 P1 F5 178.4(2) . . ?
F10 P2 F11A 128.0(7) . . ?
F10 P2 F12 87.3(5) . . ?
F11A P2 F12 129.7(6) . . ?
F10 P2 F7 77.2(6) . . ?
F11A P2 F7 120.9(6) . . ?
F12 P2 F7 98.9(5) . . ?
F10 P2 F8 94.8(7) . . ?
F11A P2 F8 56.7(6) . . ?
F12 P2 F8 90.4(5) . . ?
F7 P2 F8 167.4(6) . . ?
F10 P2 F9A 145.5(6) . . ?
F11A P2 F9A 84.2(6) . . ?
F12 P2 F9A 77.6(5) . . ?
F7 P2 F9A 74.8(6) . . ?
F8 P2 F9A 115.9(6) . . ?
F10 P2 F12A 64.6(6) . . ?
F11A P2 F12A 166.3(8) . . ?
F7 P2 F12A 64.2(7) . . ?
F8 P2 F12A 121.5(7) . . ?
F9A P2 F12A 85.2(5) . . ?
F10 P2 F7A 89.6(5) . . ?
F11A P2 F7A 83.1(5) . . ?
F12 P2 F7A 138.1(5) . . ?
F8 P2 F7A 131.5(6) . . ?
F9A P2 F7A 81.7(6) . . ?
F12A P2 F7A 103.9(7) . . ?
F10 P2 F11 93.4(5) . . ?
F11A P2 F11 45.3(6) . . ?
F12 P2 F11 172.9(5) . . ?
F7 P2 F11 88.2(5) . . ?
F8 P2 F11 82.5(5) . . ?
F9A P2 F11 105.3(5) . . ?
F12A P2 F11 147.1(7) . . ?
F7A P2 F11 49.0(5) . . ?
F10 P2 F9 170.5(6) . . ?
F11A P2 F9 60.8(6) . . ?
F12 P2 F9 88.3(4) . . ?
F7 P2 F9 95.1(5) . . ?
F8 P2 F9 93.7(6) . . ?
F12A P2 F9 107.2(6) . . ?
F7A P2 F9 88.0(4) . . ?
F11 P2 F9 91.9(5) . . ?
F10 P2 F8A 97.3(5) . . ?
F11A P2 F8A 83.1(6) . . ?
F12 P2 F8A 54.7(5) . . ?
F7 P2 F8A 153.5(6) . . ?
F9A P2 F8A 98.8(6) . . ?
F12A P2 F8A 89.9(7) . . ?
F7A P2 F8A 166.1(5) . . ?
F11 P2 F8A 118.2(5) . . ?
F9 P2 F8A 87.0(4) . . ?
F11A P2 F10A 101.2(6) . . ?
F12 P2 F10A 102.9(4) . . ?
F7 P2 F10A 97.1(5) . . ?
F8 P2 F10A 72.3(5) . . ?
F9A P2 F10A 171.8(5) . . ?
F12A P2 F10A 90.3(5) . . ?
F7A P2 F10A 92.8(4) . . ?
F11 P2 F10A 75.1(4) . . ?
F9 P2 F10A 161.8(4) . . ?
F8A P2 F10A 88.0(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 2.3892(14) . ?
Hg1 S2 2.4018(15) . ?
Hg1 N3 2.411(2) . ?
Hg1 N4 2.533(2) . ?
S1 C1 1.768(4) . ?
S2 C11 1.765(5) . ?
N1 C8 1.472(13) . ?
N1 C4 1.487(5) . ?
N1 C9 1.487(13) . ?
N1 C7A 1.489(9) . ?
N1 C9A 1.513(10) . ?
N1 C8A 1.517(10) . ?
N1 C7 1.544(11) . ?
N2 C17 1.499(6) . ?
N2 C16 1.507(6) . ?
N2 C18 1.511(5) . ?
N2 C10 1.513(4) . ?
N3 C19 1.47363 . ?
N3 H3A 0.8700 . ?
N3 H3B 0.8701 . ?
N4 C22 1.46114 . ?
N4 C21 1.46875 . ?
N4 H4 0.8702 . ?
N5 C24 1.475(8) . ?
N5 H5A 0.869(9) . ?
N5 H5B 0.872(9) . ?
C1 C2 1.375(6) . ?
C1 C6 1.379(7) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(6) . ?
C5 C6 1.366(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 C13 1.356(6) . ?
C10 C14 1.376(6) . ?
C11 C12 1.368(6) . ?
C11 C15 1.388(6) . ?
C12 C13 1.398(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.364(6) . ?
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 1.502(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.511(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.473(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
P1 F2 1.513(4) . ?
P1 F3 1.530(5) . ?
P1 F1 1.554(5) . ?
P1 F4 1.560(4) . ?
P1 F6 1.566(4) . ?
P1 F5 1.585(4) . ?
P2 F10 1.471(8) . ?
P2 F11A 1.491(9) . ?
P2 F12 1.491(7) . ?
P2 F7 1.498(9) . ?
P2 F8 1.501(9) . ?
P2 F9A 1.517(9) . ?
P2 F12A 1.521(8) . ?
P2 F7A 1.545(7) . ?
P2 F11 1.554(8) . ?
P2 F9 1.566(8) . ?
P2 F8A 1.566(7) . ?
P2 F10A 1.575(6) . ?
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
N3 H3A S2 0.87 2.78 3.64152 169.7 2_666
N3 H3B N5 0.87 2.33 3.16758 162.0 2_676
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 29.37(18) . . . . ?
N3 Hg1 S1 C1 165.62 . . . . ?
N4 Hg1 S1 C1 -111.61 . . . . ?
S1 Hg1 S2 C11 -31.09(18) . . . . ?
N3 Hg1 S2 C11 -168.86 . . . . ?
N4 Hg1 S2 C11 112.17 . . . . ?
S1 Hg1 N3 C19 158.72 . . . . ?
S2 Hg1 N3 C19 -41.21 . . . . ?
N4 Hg1 N3 C19 52.10 . . . . ?
S1 Hg1 N4 C22 83.05 . . . . ?
S2 Hg1 N4 C22 -78.92 . . . . ?
N3 Hg1 N4 C22 -174.82 . . . . ?
S1 Hg1 N4 C21 -150.69 . . . . ?
S2 Hg1 N4 C21 47.34 . . . . ?
N3 Hg1 N4 C21 -48.57 . . . . ?
Hg1 S1 C1 C2 101.8(4) . . . . ?
Hg1 S1 C1 C6 -82.2(4) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
S1 C1 C2 C3 175.6(4) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 N1 -179.3(4) . . . . ?
C8 N1 C4 C3 74.6(7) . . . . ?
C9 N1 C4 C3 -165.6(6) . . . . ?
C7A N1 C4 C3 -1.8(7) . . . . ?
C9A N1 C4 C3 -125.3(5) . . . . ?
C8A N1 C4 C3 117.9(6) . . . . ?
C7 N1 C4 C3 -49.1(7) . . . . ?
C8 N1 C4 C5 -103.3(6) . . . . ?
C9 N1 C4 C5 16.6(7) . . . . ?
C7A N1 C4 C5 -179.7(5) . . . . ?
C9A N1 C4 C5 56.9(6) . . . . ?
C8A N1 C4 C5 -59.9(6) . . . . ?
C7 N1 C4 C5 133.0(6) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
N1 C4 C5 C6 178.8(4) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
S1 C1 C6 C5 -176.0(4) . . . . ?
C17 N2 C10 C13 130.9(4) . . . . ?
C16 N2 C10 C13 9.4(5) . . . . ?
C18 N2 C10 C13 -109.3(4) . . . . ?
C17 N2 C10 C14 -50.9(4) . . . . ?
C16 N2 C10 C14 -172.4(4) . . . . ?
C18 N2 C10 C14 69.0(4) . . . . ?
Hg1 S2 C11 C12 -6.2(4) . . . . ?
Hg1 S2 C11 C15 175.5(3) . . . . ?
C15 C11 C12 C13 0.4(6) . . . . ?
S2 C11 C12 C13 -177.8(3) . . . . ?
C14 C10 C13 C12 -0.4(6) . . . . ?
N2 C10 C13 C12 177.9(3) . . . . ?
C11 C12 C13 C10 0.4(6) . . . . ?
C13 C10 C14 C15 -0.5(6) . . . . ?
N2 C10 C14 C15 -178.8(3) . . . . ?
C10 C14 C15 C11 1.3(6) . . . . ?
C12 C11 C15 C14 -1.2(6) . . . . ?
S2 C11 C15 C14 177.1(3) . . . . ?
Hg1 N3 C19 C20 -70.52 . . . . ?
N3 C19 C20 C21 72.04 . . . . ?
C22 N4 C21 C20 -168.51 . . . . ?
Hg1 N4 C21 C20 65.55 . . . . ?
C19 C20 C21 N4 -72.48 . . . . ?
C21 N4 C22 C23 179.04 . . . . ?
Hg1 N4 C22 C23 -54.54 . . . . ?
N4 C22 C23 C24 -158.00 . . . . ?
C22 C23 C24 N5 177.0(5) . . . . ?
