#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019024.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_7019024
loop_
_publ_author_name
'Tang, Xiao-Yan'
'Yuan, Rong-Xin'
'Chen, Jin-Xiang'
'Zhao, Wei'
'Zheng, Ai-Xia'
'Yu, Miao'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Group 12 metal zwitterionic thiolate compounds: preparation and
 structural characterization.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6162
_journal_page_last               6172
_journal_paper_doi               10.1039/c2dt30313b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C54 H78 Hg2 N6 S6, 2(C3 H7 N O), 4(F6 P), 2(H2 O)'
_chemical_formula_sum            'C60 H96 F24 Hg2 N8 O4 P4 S6'
_chemical_formula_weight         2166.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.285(8)
_cell_length_b                   9.6841(19)
_cell_length_c                   29.024(6)
_cell_measurement_reflns_used    13576
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      2.9999
_cell_volume                     8345(5)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rikagu 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39512
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.6738
_exptl_absorpt_correction_T_min  0.2970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7627
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0830
_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)+(0.0534P)²+168.3106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                6736
_reflns_number_total             7627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30313b.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7019024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.057191(12) 0.40331(4) 0.299870(17) 0.04208(15) Uani 1 1 d .
S1 S 0.00407(8) 0.4302(2) 0.32352(10) 0.0352(5) Uani 1 1 d .
S2 S 0.06029(8) 0.1482(3) 0.30047(10) 0.0379(5) Uani 1 1 d .
S3 S 0.10912(8) 0.5919(3) 0.33187(12) 0.0430(6) Uani 1 1 d .
N1 N -0.0197(3) 1.0079(8) 0.3768(3) 0.0374(18) Uani 1 1 d .
N2 N 0.2358(4) -0.0106(14) 0.5450(5) 0.085(2) Uani 1 1 d .
N3 N 0.1837(4) 0.5011(13) 0.2066(5) 0.0744(18) Uani 1 1 d .
N4 N 0.1024(4) 0.5404(13) 0.4935(5) 0.0691(17) Uani 1 1 d .
C1 C -0.0034(3) 0.6002(9) 0.3357(4) 0.0318(19) Uani 1 1 d .
C2 C -0.0252(4) 0.6228(10) 0.3573(5) 0.044(2) Uani 1 1 d .
H2 H -0.0369 0.5465 0.3637 0.053 Uiso 1 1 calc R
C3 C -0.0306(4) 0.7562(11) 0.3700(5) 0.046(2) Uani 1 1 d .
H3 H -0.0461 0.7695 0.3846 0.055 Uiso 1 1 calc R
C4 C -0.0138(3) 0.8677(9) 0.3618(4) 0.0319(19) Uani 1 1 d .
C5 C 0.0069(4) 0.8475(10) 0.3386(4) 0.041(2) Uani 1 1 d .
H5 H 0.0174 0.9248 0.3309 0.049 Uiso 1 1 calc R
C6 C 0.0127(4) 0.7165(11) 0.3263(5) 0.044(2) Uani 1 1 d .
H6 H 0.0278 0.7047 0.3112 0.053 Uiso 1 1 calc R
C7 C -0.0090(4) 1.0069(11) 0.4371(4) 0.046(3) Uani 1 1 d .
H7A H -0.0312 0.9499 0.4337 0.068 Uiso 1 1 calc R
H7B H -0.0102 1.1015 0.4481 0.068 Uiso 1 1 calc R
H7C H 0.0212 0.9687 0.4687 0.068 Uiso 1 1 calc R
C8 C -0.0667(4) 1.0558(13) 0.3286(5) 0.068(4) Uani 1 1 d .
H8A H -0.0730 1.0652 0.2900 0.103 Uiso 1 1 calc R
H8B H -0.0707 1.1454 0.3402 0.103 Uiso 1 1 calc R
H8C H -0.0875 0.9884 0.3236 0.103 Uiso 1 1 calc R
C9 C 0.0115(5) 1.1115(10) 0.3831(6) 0.064(4) Uani 1 1 d .
H9A H 0.0428 1.0828 0.4159 0.096 Uiso 1 1 calc R
H9B H 0.0066 1.2022 0.3928 0.096 Uiso 1 1 calc R
H9C H 0.0056 1.1173 0.3447 0.096 Uiso 1 1 calc R
C10 C 0.1114(3) 0.1085(9) 0.3725(4) 0.0297(18) Uani 1 1 d .
C11 C 0.1250(4) -0.0295(11) 0.3842(4) 0.047(3) Uani 1 1 d .
H11 H 0.1064 -0.0971 0.3536 0.057 Uiso 1 1 calc R
C12 C 0.1655(4) -0.0694(10) 0.4402(5) 0.049(3) Uani 1 1 d .
H12 H 0.1749 -0.1631 0.4472 0.058 Uiso 1 1 calc R
C13 C 0.1917(5) 0.0273(18) 0.4850(6) 0.085(2) Uani 1 1 d .
C14 C 0.1789(3) 0.1623(11) 0.4753(5) 0.048(3) Uani 1 1 d .
H14 H 0.1970 0.2289 0.5066 0.057 Uiso 1 1 calc R
C15 C 0.1390(3) 0.2002(10) 0.4189(4) 0.042(2) Uani 1 1 d .
H15 H 0.1304 0.2946 0.4120 0.051 Uiso 1 1 calc R
C16 C 0.2414(5) -0.1600(17) 0.5576(6) 0.085(2) Uani 1 1 d .
H16A H 0.2372 -0.2092 0.5247 0.127 Uiso 1 1 calc R
H16B H 0.2190 -0.1920 0.5602 0.127 Uiso 1 1 calc R
H16C H 0.2717 -0.1782 0.5964 0.127 Uiso 1 1 calc R
C17 C 0.2430(5) 0.0539(17) 0.5964(6) 0.085(2) Uani 1 1 d .
H17A H 0.2721 0.0238 0.6347 0.127 Uiso 1 1 calc R
H17B H 0.2188 0.0264 0.5960 0.127 Uiso 1 1 calc R
H17C H 0.2430 0.1545 0.5930 0.127 Uiso 1 1 calc R
C18 C 0.2723(5) 0.0389(17) 0.5479(6) 0.085(2) Uani 1 1 d .
H18A H 0.2685 0.1381 0.5389 0.127 Uiso 1 1 calc R
H18B H 0.2715 -0.0107 0.5178 0.127 Uiso 1 1 calc R
H18C H 0.3012 0.0227 0.5888 0.127 Uiso 1 1 calc R
C19 C 0.1282(3) 0.5602(10) 0.2929(4) 0.038(2) Uani 1 1 d .
C20 C 0.1300(3) 0.4287(10) 0.2738(5) 0.041(2) Uani 1 1 d .
H20 H 0.1190 0.3512 0.2808 0.049 Uiso 1 1 calc R
C21 C 0.1471(3) 0.4094(10) 0.2453(4) 0.042(2) Uani 1 1 d .
H21 H 0.1482 0.3194 0.2333 0.050 Uiso 1 1 calc R
C22 C 0.1626(3) 0.5203(10) 0.2342(4) 0.040(2) Uani 1 1 d .
C23 C 0.1615(3) 0.6530(10) 0.2524(4) 0.042(2) Uani 1 1 d .
H23 H 0.1726 0.7300 0.2456 0.050 Uiso 1 1 calc R
C24 C 0.1442(3) 0.6698(10) 0.2800(4) 0.043(2) Uani 1 1 d .
H24 H 0.1428 0.7605 0.2911 0.051 Uiso 1 1 calc R
C25 C 0.1661(5) 0.6026(15) 0.1568(6) 0.0744(18) Uani 1 1 d .
H25A H 0.1332 0.5966 0.1265 0.112 Uiso 1 1 calc R
H25B H 0.1785 0.5819 0.1374 0.112 Uiso 1 1 calc R
H25C H 0.1750 0.6961 0.1739 0.112 Uiso 1 1 calc R
C26 C 0.1750(5) 0.3623(16) 0.1787(6) 0.0744(18) Uani 1 1 d .
H26A H 0.1897 0.2915 0.2106 0.112 Uiso 1 1 calc R
H26B H 0.1872 0.3590 0.1581 0.112 Uiso 1 1 calc R
H26C H 0.1425 0.3452 0.1490 0.112 Uiso 1 1 calc R
C27 C 0.2331(5) 0.5168(16) 0.2547(6) 0.0744(18) Uani 1 1 d .
H27A H 0.2399 0.6060 0.2752 0.112 Uiso 1 1 calc R
H27B H 0.2469 0.5128 0.2364 0.112 Uiso 1 1 calc R
H27C H 0.2451 0.4421 0.2846 0.112 Uiso 1 1 calc R
C28 C 0.1065(4) 0.3879(14) 0.4956(6) 0.0691(17) Uani 1 1 d .
H28A H 0.0918 0.3479 0.5097 0.104 Uiso 1 1 calc R
H28B H 0.1384 0.3621 0.5237 0.104 Uiso 1 1 calc R
H28C H 0.0919 0.3530 0.4547 0.104 Uiso 1 1 calc R
C29 C 0.1229(4) 0.6199(15) 0.4750(6) 0.0691(17) Uani 1 1 d .
H29A H 0.1192 0.7187 0.4781 0.104 Uiso 1 1 calc R
H29B H 0.1083 0.5972 0.4328 0.104 Uiso 1 1 calc R
H29C H 0.1551 0.5978 0.5017 0.104 Uiso 1 1 calc R
C30 C 0.0795(4) 0.6017(16) 0.5063(6) 0.0691(17) Uani 1 1 d .
H30A H 0.0765 0.6993 0.5025 0.083 Uiso 1 1 calc R
P1 P 0.36513(10) 0.4964(3) 0.40349(14) 0.0523(7) Uani 1 1 d .
P2 P 0.22733(10) 0.0335(3) 0.35747(14) 0.0494(7) Uani 1 1 d .
F1 F 0.3876(4) 0.5068(13) 0.4721(4) 0.127(4) Uani 1 1 d .
F2 F 0.3427(4) 0.4862(14) 0.3363(4) 0.134(4) Uani 1 1 d .
F3 F 0.3993(3) 0.3812(9) 0.4187(5) 0.109(3) Uani 1 1 d .
F4 F 0.3320(3) 0.3821(8) 0.3938(5) 0.095(3) Uani 1 1 d .
F5 F 0.3307(3) 0.6098(9) 0.3887(5) 0.099(3) Uani 1 1 d .
F6 F 0.3987(3) 0.6097(8) 0.4150(5) 0.094(3) Uani 1 1 d .
F7 F 0.2057(4) 0.1463(9) 0.3698(7) 0.133(4) Uani 1 1 d .
F8 F 0.2727(4) 0.0689(14) 0.4190(6) 0.174(6) Uani 1 1 d .
F9 F 0.2492(5) -0.0776(9) 0.3451(6) 0.130(4) Uani 1 1 d .
F10 F 0.2346(4) 0.1470(9) 0.3267(5) 0.117(4) Uani 1 1 d .
F11 F 0.2172(4) -0.0803(9) 0.3849(5) 0.102(3) Uani 1 1 d .
F12 F 0.1807(4) 0.0012(14) 0.2951(5) 0.182(7) Uani 1 1 d .
O1 O 0.0619(3) 0.5395(8) 0.5227(4) 0.092(3) Uani 1 1 d .
O2 O -0.0104(3) 0.3364(8) 0.4554(4) 0.131(5) Uani 1 1 d RD
H32 H 0.0128 0.3830 0.4684 0.197 Uiso 1 1 d RD
H31 H -0.0344 0.3515 0.4491 0.197 Uiso 1 1 d RD
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'
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
S3 Hg1 S2 136.45(8) . .
S3 Hg1 S1 116.27(8) . .
S2 Hg1 S1 98.18(8) . .
S3 Hg1 S1 103.26(9) . 2
S2 Hg1 S1 95.85(7) . 2
S1 Hg1 S1 99.61(7) . 2
S3 Hg1 Hg1 129.65(6) . 2
S2 Hg1 Hg1 92.15(5) . 2
S1 Hg1 Hg1 51.89(5) . 2
S1 Hg1 Hg1 48.83(6) 2 2
C1 S1 Hg1 114.6(3) . .
C1 S1 Hg1 103.6(3) . 2
Hg1 S1 Hg1 79.28(7) . 2
C10 S2 Hg1 104.0(3) . .
C19 S3 Hg1 103.3(3) . .
C8 N1 C4 110.1(8) . .
C8 N1 C9 108.6(9) . .
C4 N1 C9 112.0(7) . .
C8 N1 C7 108.9(8) . .
C4 N1 C7 110.8(7) . .
C9 N1 C7 106.2(8) . .
C18 N2 C17 105.9(12) . .
C18 N2 C16 109.1(12) . .
C17 N2 C16 105.6(12) . .
C18 N2 C13 109.4(12) . .
C17 N2 C13 112.8(11) . .
C16 N2 C13 113.8(12) . .
C27 N3 C26 107.3(11) . .
C27 N3 C25 109.7(11) . .
C26 N3 C25 105.8(10) . .
C27 N3 C22 109.1(9) . .
C26 N3 C22 113.2(10) . .
C25 N3 C22 111.6(10) . .
C30 N4 C29 120.8(13) . .
C30 N4 C28 121.0(13) . .
C29 N4 C28 118.2(11) . .
C2 C1 C6 117.1(9) . .
C2 C1 S1 118.7(7) . .
C6 C1 S1 124.2(7) . .
C1 C2 C3 121.2(9) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 120.6(9) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.0(9) . .
C5 C4 N1 122.0(8) . .
C3 C4 N1 119.0(8) . .
C4 C5 C6 120.8(9) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 121.2(9) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
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 116.9(8) . .
C15 C10 S2 125.8(7) . .
C11 C10 S2 117.3(7) . .
C12 C11 C10 120.8(9) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.6(10) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.8(11) . .
C14 C13 N2 117.9(13) . .
C12 C13 N2 121.2(13) . .
C13 C14 C15 118.6(10) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C10 C15 C14 123.2(9) . .
C10 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
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 109.4 . .
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 109.6 . .
N2 C18 H18B 109.4 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.4 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 115.8(9) . .
C24 C19 S3 119.8(8) . .
C20 C19 S3 124.4(8) . .
C21 C20 C19 121.7(9) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C22 C21 C20 120.0(9) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.1(9) . .
C21 C22 N3 121.0(10) . .
C23 C22 N3 118.8(10) . .
C24 C23 C22 119.0(9) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C19 123.4(10) . .
C23 C24 H24 118.3 . .
C19 C24 H24 118.3 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 H26A 109.5 . .
N3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N3 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.4 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 H29A 109.4 . .
N4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O1 C30 N4 123.5(14) . .
O1 C30 H30A 118.3 . .
N4 C30 H30A 118.3 . .
F2 P1 F1 179.4(7) . .
F2 P1 F5 91.3(7) . .
F1 P1 F5 88.3(6) . .
F2 P1 F3 89.1(7) . .
F1 P1 F3 91.3(6) . .
F5 P1 F3 178.9(5) . .
F2 P1 F6 91.1(6) . .
F1 P1 F6 89.4(6) . .
F5 P1 F6 91.4(5) . .
F3 P1 F6 89.6(5) . .
F2 P1 F4 90.5(6) . .
F1 P1 F4 89.1(6) . .
F5 P1 F4 88.8(4) . .
F3 P1 F4 90.3(5) . .
F6 P1 F4 178.5(6) . .
F8 P2 F12 178.4(9) . .
F8 P2 F11 93.1(8) . .
F12 P2 F11 87.2(7) . .
F8 P2 F10 90.0(8) . .
F12 P2 F10 89.7(7) . .
F11 P2 F10 176.8(7) . .
F8 P2 F9 91.5(8) . .
F12 P2 F9 90.0(8) . .
F11 P2 F9 89.6(5) . .
F10 P2 F9 91.1(5) . .
F8 P2 F7 88.2(8) . .
F12 P2 F7 90.3(8) . .
F11 P2 F7 91.1(5) . .
F10 P2 F7 88.3(5) . .
F9 P2 F7 179.3(6) . .
H32 O2 H31 135.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S3 2.425(3) .
Hg1 S2 2.473(3) .
Hg1 S1 2.602(2) .
Hg1 S1 2.720(3) 2
Hg1 Hg1 3.3961(18) 2
S1 C1 1.748(9) .
S1 Hg1 2.720(3) 2
S2 C10 1.748(9) .
S3 C19 1.748(10) .
N1 C8 1.483(14) .
N1 C4 1.489(11) .
N1 C9 1.500(14) .
N1 C7 1.511(11) .
N2 C18 1.462(19) .
N2 C17 1.464(18) .
N2 C16 1.47(2) .
N2 C13 1.488(15) .
N3 C27 1.478(17) .
N3 C26 1.490(18) .
N3 C25 1.491(17) .
N3 C22 1.494(14) .
N4 C30 1.315(16) .
N4 C29 1.448(17) .
N4 C28 1.482(17) .
C1 C2 1.372(13) .
C1 C6 1.402(13) .
C2 C3 1.398(13) .
C2 H2 0.9500 .
C3 C4 1.366(13) .
C3 H3 0.9500 .
C4 C5 1.367(13) .
C5 C6 1.376(14) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.365(13) .
C10 C11 1.396(13) .
C11 C12 1.389(14) .
C11 H11 0.9500 .
C12 C13 1.370(18) .
C12 H12 0.9500 .
C13 C14 1.362(18) .
C14 C15 1.382(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.402(14) .
C19 C20 1.407(13) .
C20 C21 1.382(14) .
C20 H20 0.9500 .
C21 C22 1.372(14) .
C21 H21 0.9500 .
C22 C23 1.401(14) .
C23 C24 1.356(14) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O1 1.228(15) .
C30 H30A 0.9500 .
P1 F2 1.530(10) .
P1 F1 1.567(9) .
P1 F5 1.568(8) .
P1 F3 1.569(8) .
P1 F6 1.575(8) .
P1 F4 1.588(8) .
P2 F8 1.521(10) .
P2 F12 1.546(10) .
P2 F11 1.555(8) .
P2 F10 1.556(8) .
P2 F9 1.559(9) .
P2 F7 1.562(9) .
O2 H32 0.8499 .
O2 H31 0.8500 .
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
O2 H31 O1 0.85 2.03 2.763(13) 144.6 5_566
O2 H32 O1 0.85 2.13 2.911 153.5 .
C7 H7B O2 0.98 2.28 3.240(13) 164.5 1_565
C16 H16C F11 0.98 2.38 2.863(17) 110.0 7_546
C17 H17B F4 0.98 2.37 3.200(17) 141.9 7_556
C17 H17C F7 0.98 2.47 3.30(2) 141.9 7_556
C18 H18C S3 0.98 2.88 3.768(13) 150.7 7_556
C25 H25C F4 0.98 2.54 3.104(17) 116.2 4
C28 H28A O1 0.98 2.36 2.766(15) 104.3 .
