#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/89/4068945.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_4068945
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Haque, Rosenani A.'
'Simpson, Peter V.'
'Skelton, Brian W.'
'White, Allan H.'
'Williams, Charlotte C.'
_publ_section_title
;
 Mercury Complexes of N-Heterocyclic Carbenes Derived from
 Imidazolium-Linked Cyclophanes: Synthesis, Structure, and Reactivity
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3793
_journal_paper_doi               10.1021/om8011745
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
;
C52 H64 Hg2 N8 O4 S4, 4(F6 P),2(C2 H6 O S), 2(C2 H6 O)
;
_chemical_formula_sum            'C60 H88 F24 Hg2 N8 O8 P4 S6'
_chemical_formula_weight         2222.8
_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
_audit_creation_date             2008-10-15T12:42:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.265(2)
_cell_angle_beta                 105.549(2)
_cell_angle_gamma                108.820(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1084(12)
_cell_length_b                   14.5177(13)
_cell_length_c                   14.7717(13)
_cell_measurement_reflns_used    5545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.3
_cell_measurement_theta_min      2.55
_cell_volume                     2347.2(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42039
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  .63
_exptl_absorpt_correction_T_min  .51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .13
_platon_squeeze_details
;
;
_refine_diff_density_max         3.595
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         20467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                16238
_reflns_number_total             20467
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om8011745_si_001.cif
_cod_data_source_block           rh202
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4068945
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
Hg Hg 0.130453(8) 0.580478(7) 0.500180(7) 0.01960(3) Uani 1 1 d . . .
C11 C -0.0356(3) 0.3241(2) 0.1541(2) 0.0303(5) Uani 1 1 d . . .
C12 C -0.1440(3) 0.2689(3) 0.1561(2) 0.0327(6) Uani 1 1 d . . .
C13 C -0.2318(3) 0.1823(3) 0.0674(3) 0.0432(8) Uani 1 1 d . . .
H13 H -0.3052 0.1442 0.0686 0.052 Uiso 1 1 calc R . .
C14 C -0.2134(3) 0.1513(3) -0.0224(3) 0.0485(9) Uani 1 1 d . . .
H14 H -0.2739 0.0925 -0.0822 0.058 Uiso 1 1 calc R . .
C15 C -0.1067(3) 0.2064(3) -0.0244(2) 0.0417(7) Uani 1 1 d . . .
H15 H -0.0937 0.1856 -0.0857 0.05 Uiso 1 1 calc R . .
C16 C -0.0185(3) 0.2920(3) 0.0632(2) 0.0358(6) Uani 1 1 d . . .
H16 H 0.0546 0.3293 0.0613 0.043 Uiso 1 1 calc R . .
C1 C 0.0639(3) 0.4214(2) 0.2450(2) 0.0296(5) Uani 1 1 d . . .
H1A H 0.1232 0.4573 0.2216 0.035 Uiso 1 1 calc R . .
H1B H 0.0327 0.4718 0.2723 0.035 Uiso 1 1 calc R . .
N21 N 0.12046(19) 0.39463(17) 0.32753(16) 0.0224(4) Uani 1 1 d . . .
C22 C 0.1384(2) 0.43946(18) 0.42697(18) 0.0190(4) Uani 1 1 d . . .
N23 N 0.18215(19) 0.38534(16) 0.47368(16) 0.0210(4) Uani 1 1 d . . .
C24 C 0.1950(2) 0.3078(2) 0.4041(2) 0.0270(5) Uani 1 1 d . . .
H24 H 0.2253 0.2597 0.4182 0.032 Uiso 1 1 calc R . .
C25 C 0.1561(3) 0.3137(2) 0.3130(2) 0.0273(5) Uani 1 1 d . . .
H25 H 0.1536 0.2703 0.2501 0.033 Uiso 1 1 calc R . .
C2 C 0.2105(3) 0.4059(2) 0.5834(2) 0.0281(5) Uani 1 1 d . . .
H2A H 0.1566 0.4321 0.6056 0.034 Uiso 1 1 calc R . .
H2B H 0.2914 0.4623 0.6246 0.034 Uiso 1 1 calc R . .
C31 C 0.0950(3) 0.2337(2) 0.5969(2) 0.0276(5) Uani 1 1 d . . .
C32 C 0.2003(2) 0.3075(2) 0.6037(2) 0.0261(5) Uani 1 1 d . . .
C33 C 0.3017(3) 0.2918(2) 0.6323(2) 0.0321(6) Uani 1 1 d . . .
H33 H 0.3725 0.3408 0.6354 0.038 Uiso 1 1 calc R . .
C34 C 0.3009(3) 0.2056(3) 0.6564(3) 0.0377(7) Uani 1 1 d . . .
H34 H 0.3706 0.1959 0.6763 0.045 Uiso 1 1 calc R . .
C35 C 0.1979(3) 0.1345(3) 0.6511(3) 0.0397(7) Uani 1 1 d . . .
H35 H 0.1969 0.0759 0.6682 0.048 Uiso 1 1 calc R . .
C36 C 0.0956(3) 0.1475(2) 0.6213(3) 0.0352(6) Uani 1 1 d . . .
H36 H 0.0251 0.0972 0.6173 0.042 Uiso 1 1 calc R . .
C3 C -0.0179(3) 0.2455(2) 0.5680(2) 0.0313(6) Uani 1 1 d . . .
H3A H -0.0767 0.1929 0.58 0.038 Uiso 1 1 calc R . .
H3B H -0.0041 0.3174 0.6121 0.038 Uiso 1 1 calc R . .
N41 N -0.0640(2) 0.22970(17) 0.45942(19) 0.0252(4) Uani 1 1 d . . .
C42 C -0.1033(2) 0.29199(19) 0.4224(2) 0.0219(4) Uani 1 1 d . . .
N43 N -0.1298(2) 0.25142(18) 0.32134(17) 0.0252(4) Uani 1 1 d . . .
C44 C -0.1095(3) 0.1624(2) 0.2942(3) 0.0335(6) Uani 1 1 d . . .
H44 H -0.1227 0.1187 0.2269 0.04 Uiso 1 1 calc R . .
C45 C -0.0676(3) 0.1488(2) 0.3802(3) 0.0332(6) Uani 1 1 d . . .
H45 H -0.0447 0.0942 0.3857 0.04 Uiso 1 1 calc R . .
C4 C -0.1724(3) 0.2979(3) 0.2499(2) 0.0338(6) Uani 1 1 d . . .
H4A H -0.136 0.3763 0.2863 0.041 Uiso 1 1 calc R . .
H4B H -0.2584 0.2724 0.2279 0.041 Uiso 1 1 calc R . .
O1 O 0.24455(19) 0.65483(16) 0.40610(16) 0.0309(4) Uani 1 1 d . . .
S1 S 0.26837(7) 0.75292(6) 0.38308(6) 0.03194(14) Uani 1 1 d . . .
C101 C 0.2045(4) 0.7034(3) 0.2466(3) 0.0534(10) Uani 1 1 d . . .
H10A H 0.2308 0.6506 0.2171 0.08 Uiso 1 1 calc R . .
H10B H 0.2288 0.7621 0.2251 0.08 Uiso 1 1 calc R . .
H10C H 0.1189 0.6702 0.2225 0.08 Uiso 1 1 calc R . .
C102 C 0.4184(3) 0.8033(3) 0.3998(4) 0.0548(10) Uani 1 1 d . . .
H10D H 0.4686 0.8356 0.4731 0.082 Uiso 1 1 calc R . .
H10E H 0.4347 0.857 0.371 0.082 Uiso 1 1 calc R . .
H10F H 0.4346 0.745 0.3644 0.082 Uiso 1 1 calc R . .
O2 O 0.33287(17) 0.65222(16) 0.63623(16) 0.0294(4) Uani 1 1 d . . .
S2 S 0.44018(6) 0.71891(5) 0.62414(6) 0.02780(13) Uani 1 1 d . . .
C201 C 0.4805(3) 0.6265(3) 0.5528(3) 0.0443(8) Uani 1 1 d . . .
H20A H 0.4886 0.5782 0.5862 0.066 Uiso 1 1 calc R . .
H20B H 0.5553 0.6648 0.5497 0.066 Uiso 1 1 calc R . .
H20C H 0.4197 0.5854 0.4831 0.066 Uiso 1 1 calc R . .
C202 C 0.5566(3) 0.7721(3) 0.7469(3) 0.0434(8) Uani 1 1 d . . .
H20D H 0.5487 0.8285 0.7954 0.065 Uiso 1 1 calc R . .
H20E H 0.632 0.8014 0.7411 0.065 Uiso 1 1 calc R . .
H20F H 0.553 0.7156 0.7716 0.065 Uiso 1 1 calc R . .
O3 O 0.1090(3) 0.4658(2) 0.7608(2) 0.0560(7) Uani 1 1 d . A .
S3 S 0.16923(14) 0.46692(10) 0.86332(9) 0.0698(3) Uani 1 1 d . . .
C301 C 0.1594(11) 0.3472(8) 0.8598(7) 0.070(3) Uani 0.5 1 d P A 1
H30A H 0.0771 0.2949 0.8246 0.104 Uiso 0.5 1 calc PR A 1
H30B H 0.1903 0.352 0.93 0.104 Uiso 0.5 1 calc PR A 1
H30C H 0.2051 0.3251 0.8229 0.104 Uiso 0.5 1 calc PR A 1
C302 C 0.3024(11) 0.5493(12) 0.9046(10) 0.093(3) Uani 0.5 1 d P A 1
H30D H 0.3261 0.5465 0.8467 0.139 Uiso 0.5 1 calc PR A 1
H30E H 0.352 0.5309 0.9522 0.139 Uiso 0.5 1 calc PR A 1
H30F H 0.3113 0.6211 0.9403 0.139 Uiso 0.5 1 calc PR A 1
C303 C 0.2106(19) 0.5718(14) 0.9664(8) 0.172(11) Uani 0.5 1 d P A 2
H30G H 0.2408 0.6358 0.9535 0.257 Uiso 0.5 1 calc PR A 2
H30H H 0.2724 0.5739 1.0229 0.257 Uiso 0.5 1 calc PR A 2
H30I H 0.1435 0.5687 0.9849 0.257 Uiso 0.5 1 calc PR A 2
C304 C 0.3207(11) 0.4853(13) 0.8685(10) 0.093(3) Uani 0.5 1 d P A 2
H30J H 0.3137 0.4292 0.8085 0.139 Uiso 0.5 1 calc PR A 2
H30K H 0.3648 0.4813 0.9312 0.139 Uiso 0.5 1 calc PR A 2
H30L H 0.3621 0.5548 0.8685 0.139 Uiso 0.5 1 calc PR A 2
O401 O 0.5523(5) 0.0389(4) 0.1727(4) 0.1062(14) Uani 1 1 d . . .
H401 H 0.543 -0.006 0.1173 0.159 Uiso 1 1 calc R . .
C401 C 0.5387(8) -0.0081(6) 0.2385(6) 0.161(5) Uani 1 1 d . . .
H40A H 0.5391 -0.0782 0.2093 0.193 Uiso 1 1 calc R . .
H40B H 0.4591 -0.0222 0.2372 0.193 Uiso 1 1 calc R . .
C402 C 0.6161(5) 0.0403(4) 0.3420(5) 0.0753(15) Uani 1 1 d . . .
H40C H 0.6696 0.0067 0.3527 0.113 Uiso 1 1 calc R . .
H40D H 0.5713 0.0321 0.385 0.113 Uiso 1 1 calc R . .
H40E H 0.6614 0.1161 0.3605 0.113 Uiso 1 1 calc R . .
P1 P 0.62801(8) 0.52450(7) 0.82096(6) 0.03633(17) Uani 1 1 d . . .
F11 F 0.6308(5) 0.4762(4) 0.7150(3) 0.1328(17) Uani 1 1 d . . .
F12 F 0.7063(2) 0.6397(2) 0.8317(3) 0.0786(9) Uani 1 1 d . . .
F13 F 0.6283(4) 0.5744(4) 0.9283(3) 0.1314(16) Uani 1 1 d . . .
F14 F 0.5541(3) 0.4112(2) 0.8126(3) 0.0980(12) Uani 1 1 d . . .
F15 F 0.7445(2) 0.5154(3) 0.8754(3) 0.0900(10) Uani 1 1 d . . .
F16 F 0.5122(2) 0.5334(2) 0.7659(2) 0.0741(8) Uani 1 1 d . . .
P2 P 0.21720(8) 0.01345(6) 0.34124(7) 0.03747(18) Uani 1 1 d . . .
F21 F 0.31553(19) 0.13354(15) 0.40366(18) 0.0490(5) Uani 1 1 d . . .
F22 F 0.1221(2) 0.0515(2) 0.3562(3) 0.0825(10) Uani 1 1 d . . .
F23 F 0.1193(2) -0.10655(16) 0.27856(19) 0.0607(7) Uani 1 1 d . . .
F24 F 0.3143(3) -0.0246(2) 0.3296(4) 0.137(2) Uani 1 1 d . . .
F25 F 0.2023(4) 0.0297(3) 0.2396(2) 0.141(2) Uani 1 1 d . . .
F26 F 0.2340(3) -0.0048(2) 0.4434(2) 0.0859(10) 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 0 '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'
O O 0.0106 0.006 '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
C42 Hg C22 171.76(9) 2_566 .
C42 Hg O1 102.33(8) 2_566 .
C22 Hg O1 85.57(8) . .
C42 Hg O2 91.97(8) 2_566 .
C22 Hg O2 91.44(8) . .
O1 Hg O2 82.21(7) . .
C42 Hg Hg 86.34(7) 2_566 2_566
C22 Hg Hg 85.60(6) . 2_566
O1 Hg Hg 149.98(5) . 2_566
O2 Hg Hg 126.65(5) . 2_566
C16 C11 C12 119.1(3) . .
C16 C11 C1 117.6(3) . .
C12 C11 C1 123.3(2) . .
C13 C12 C11 119.2(3) . .
C13 C12 C4 117.4(3) . .
C11 C12 C4 123.4(3) . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 C13 119.6(3) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120 . .
C16 C15 H15 120 . .
C15 C16 C11 121.1(3) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
N21 C1 C11 112.5(2) . .
N21 C1 H1A 109.1 . .
C11 C1 H1A 109.1 . .
N21 C1 H1B 109.1 . .
C11 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C22 N21 C25 109.7(2) . .
C22 N21 C1 125.7(2) . .
C25 N21 C1 124.5(2) . .
N23 C22 N21 106.2(2) . .
N23 C22 Hg 125.72(17) . .
N21 C22 Hg 127.22(17) . .
C22 N23 C24 110.2(2) . .
C22 N23 C2 124.2(2) . .
C24 N23 C2 125.6(2) . .
C25 C24 N23 106.6(2) . .
C25 C24 H24 126.7 . .
N23 C24 H24 126.7 . .
C24 C25 N21 107.3(2) . .
C24 C25 H25 126.3 . .
N21 C25 H25 126.3 . .
N23 C2 C32 112.2(2) . .
N23 C2 H2A 109.2 . .
C32 C2 H2A 109.2 . .
N23 C2 H2B 109.2 . .
C32 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C36 C31 C32 118.7(3) . .
C36 C31 C3 118.4(3) . .
C32 C31 C3 122.8(2) . .
C33 C32 C31 119.5(2) . .
C33 C32 C2 117.5(2) . .
C31 C32 C2 123.0(2) . .
C34 C33 C32 121.0(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 119.2(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 120.8(3) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C35 C36 C31 120.7(3) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
N41 C3 C31 111.3(2) . .
N41 C3 H3A 109.4 . .
C31 C3 H3A 109.4 . .
N41 C3 H3B 109.4 . .
C31 C3 H3B 109.4 . .
H3A C3 H3B 108 . .
C42 N41 C45 109.8(2) . .
C42 N41 C3 126.5(2) . .
C45 N41 C3 123.7(2) . .
N43 C42 N41 106.0(2) . .
N43 C42 Hg 125.27(18) . 2_566
N41 C42 Hg 128.57(19) . 2_566
C42 N43 C44 110.2(2) . .
C42 N43 C4 124.5(2) . .
C44 N43 C4 125.2(2) . .
C45 C44 N43 107.2(3) . .
C45 C44 H44 126.4 . .
N43 C44 H44 126.4 . .
C44 C45 N41 106.8(2) . .
C44 C45 H45 126.6 . .
N41 C45 H45 126.6 . .
N43 C4 C12 112.1(2) . .
N43 C4 H4A 109.2 . .
C12 C4 H4A 109.2 . .
N43 C4 H4B 109.2 . .
C12 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
S1 O1 Hg 133.32(12) . .
O1 S1 C102 105.62(16) . .
O1 S1 C101 104.73(15) . .
C102 S1 C101 97.8(2) . .
S1 C101 H10A 109.5 . .
S1 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
S1 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
S1 C102 H10D 109.5 . .
S1 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
S1 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
S2 O2 Hg 120.80(11) . .
O2 S2 C201 105.44(14) . .
O2 S2 C202 104.53(15) . .
C201 S2 C202 99.61(19) . .
S2 C201 H20A 109.5 . .
S2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
S2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
S2 C202 H20D 109.5 . .
S2 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
S2 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
O3 S3 C302 106.0(5) . .
O3 S3 C303 118.7(4) . .
O3 S3 C301 114.2(3) . .
C302 S3 C301 110.7(7) . .
C303 S3 C301 125.7(5) . .
O3 S3 C304 103.7(5) . .
C303 S3 C304 97.3(8) . .
C301 S3 C304 81.5(6) . .
S3 C301 H30A 109.5 . .
S3 C301 H30B 109.5 . .
S3 C301 H30C 109.5 . .
S3 C302 H30D 109.5 . .
S3 C302 H30E 109.5 . .
S3 C302 H30F 109.5 . .
S3 C303 H30G 109.5 . .
S3 C303 H30H 109.5 . .
H30G C303 H30H 109.5 . .
S3 C303 H30I 109.5 . .
H30G C303 H30I 109.5 . .
H30H C303 H30I 109.5 . .
S3 C304 H30J 109.5 . .
S3 C304 H30K 109.5 . .
H30J C304 H30K 109.5 . .
S3 C304 H30L 109.5 . .
H30J C304 H30L 109.5 . .
H30K C304 H30L 109.5 . .
C401 O401 H401 109.5 . .
O401 C401 C402 121.8(6) . .
O401 C401 H40A 106.9 . .
C402 C401 H40A 106.9 . .
O401 C401 H40B 106.9 . .
C402 C401 H40B 106.9 . .
H40A C401 H40B 106.7 . .
C401 C402 H40C 109.5 . .
C401 C402 H40D 109.5 . .
H40C C402 H40D 109.5 . .
C401 C402 H40E 109.5 . .
H40C C402 H40E 109.5 . .
H40D C402 H40E 109.5 . .
F11 P1 F13 178.7(3) . .
F11 P1 F14 91.0(3) . .
F13 P1 F14 89.9(2) . .
F11 P1 F16 88.8(2) . .
F13 P1 F16 92.2(2) . .
F14 P1 F16 90.89(15) . .
F11 P1 F15 90.7(2) . .
F13 P1 F15 88.3(2) . .
F14 P1 F15 89.27(16) . .
F16 P1 F15 179.5(2) . .
F11 P1 F12 89.4(2) . .
F13 P1 F12 89.7(2) . .
F14 P1 F12 178.36(16) . .
F16 P1 F12 90.71(14) . .
F15 P1 F12 89.14(16) . .
F25 P2 F22 92.4(3) . .
F25 P2 F24 89.3(3) . .
F22 P2 F24 178.3(3) . .
F25 P2 F26 178.5(3) . .
F22 P2 F26 89.0(2) . .
F24 P2 F26 89.3(3) . .
F25 P2 F23 90.44(16) . .
F22 P2 F23 90.46(15) . .
F24 P2 F23 89.90(16) . .
F26 P2 F23 89.15(14) . .
F25 P2 F21 89.38(15) . .
F22 P2 F21 89.73(13) . .
F24 P2 F21 89.91(15) . .
F26 P2 F21 91.02(14) . .
F23 P2 F21 179.74(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg C42 2.078(2) 2_566
Hg C22 2.081(2) .
Hg O1 2.4993(19) .
Hg O2 2.520(2) .
Hg Hg 3.4618(3) 2_566
C11 C16 1.395(4) .
C11 C12 1.402(4) .
C11 C1 1.520(4) .
C12 C13 1.398(5) .
C12 C4 1.512(4) .
C13 C14 1.388(5) .
C13 H13 0.95 .
C14 C15 1.382(5) .
C14 H14 0.95 .
C15 C16 1.387(5) .
C15 H15 0.95 .
C16 H16 0.95 .
C1 N21 1.468(3) .
C1 H1A 0.99 .
C1 H1B 0.99 .
N21 C22 1.348(3) .
N21 C25 1.383(3) .
C22 N23 1.343(3) .
N23 C24 1.385(3) .
N23 C2 1.479(3) .
C24 C25 1.344(4) .
C24 H24 0.95 .
C25 H25 0.95 .
C2 C32 1.513(3) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C31 C36 1.398(4) .
C31 C32 1.405(4) .
C31 C3 1.506(4) .
C32 C33 1.394(4) .
C33 C34 1.392(4) .
C33 H33 0.95 .
C34 C35 1.376(5) .
C34 H34 0.95 .
C35 C36 1.386(4) .
C35 H35 0.95 .
C36 H36 0.95 .
C3 N41 1.475(4) .
C3 H3A 0.99 .
C3 H3B 0.99 .
N41 C42 1.345(3) .
N41 C45 1.384(3) .
C42 N43 1.339(3) .
C42 Hg 2.078(2) 2_566
N43 C44 1.375(3) .
N43 C4 1.487(4) .
C44 C45 1.338(5) .
C44 H44 0.95 .
C45 H45 0.95 .
C4 H4A 0.99 .
C4 H4B 0.99 .
O1 S1 1.511(2) .
S1 C102 1.782(4) .
S1 C101 1.783(4) .
C101 H10A 0.98 .
C101 H10B 0.98 .
C101 H10C 0.98 .
C102 H10D 0.98 .
C102 H10E 0.98 .
C102 H10F 0.98 .
O2 S2 1.517(2) .
S2 C201 1.776(3) .
S2 C202 1.784(3) .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 H20D 0.98 .
C202 H20E 0.98 .
C202 H20F 0.98 .
O3 S3 1.501(3) .
S3 C302 1.589(13) .
S3 C303 1.630(12) .
S3 C301 1.686(9) .
S3 C304 1.894(13) .
C301 H30A 0.98 .
C301 H30B 0.98 .
C301 H30C 0.98 .
C302 H30D 0.98 .
C302 H30E 0.98 .
C302 H30F 0.98 .
C303 H30G 0.98 .
C303 H30H 0.98 .
C303 H30I 0.98 .
C304 H30J 0.98 .
C304 H30K 0.98 .
C304 H30L 0.98 .
O401 C401 1.352(8) .
O401 H401 0.84 .
C401 C402 1.402(9) .
C401 H40A 0.99 .
C401 H40B 0.99 .
C402 H40C 0.98 .
C402 H40D 0.98 .
C402 H40E 0.98 .
P1 F11 1.541(3) .
P1 F13 1.547(3) .
P1 F14 1.567(3) .
P1 F16 1.583(3) .
P1 F15 1.589(3) .
P1 F12 1.591(3) .
P2 F25 1.556(3) .
P2 F22 1.560(3) .
P2 F24 1.573(3) .
P2 F26 1.575(3) .
P2 F23 1.599(2) .
P2 F21 1.601(2) .
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_4
C16 C11 C12 C13 0.7(5) . .
C1 C11 C12 C13 177.8(3) . .
C16 C11 C12 C4 -179.1(3) . .
C1 C11 C12 C4 -2.0(5) . .
C11 C12 C13 C14 -0.6(5) . .
C4 C12 C13 C14 179.1(3) . .
C12 C13 C14 C15 0.2(6) . .
C13 C14 C15 C16 0.2(6) . .
C14 C15 C16 C11 -0.1(5) . .
C12 C11 C16 C15 -0.3(5) . .
C1 C11 C16 C15 -177.6(3) . .
C16 C11 C1 N21 -110.2(3) . .
C12 C11 C1 N21 72.6(4) . .
C11 C1 N21 C22 -127.6(3) . .
C11 C1 N21 C25 47.6(4) . .
C25 N21 C22 N23 -1.5(3) . .
C1 N21 C22 N23 174.4(2) . .
C25 N21 C22 Hg 168.11(18) . .
C1 N21 C22 Hg -16.1(4) . .
C42 Hg C22 N23 -73.1(7) 2_566 .
O1 Hg C22 N23 123.4(2) . .
O2 Hg C22 N23 41.4(2) . .
Hg Hg C22 N23 -85.3(2) 2_566 .
C42 Hg C22 N21 119.3(6) 2_566 .
O1 Hg C22 N21 -44.2(2) . .
O2 Hg C22 N21 -126.2(2) . .
Hg Hg C22 N21 107.1(2) 2_566 .
N21 C22 N23 C24 1.6(3) . .
Hg C22 N23 C24 -168.18(18) . .
N21 C22 N23 C2 -177.6(2) . .
Hg C22 N23 C2 12.6(3) . .
C22 N23 C24 C25 -1.1(3) . .
C2 N23 C24 C25 178.1(2) . .
N23 C24 C25 N21 0.2(3) . .
C22 N21 C25 C24 0.8(3) . .
C1 N21 C25 C24 -175.1(3) . .
C22 N23 C2 C32 151.9(2) . .
C24 N23 C2 C32 -27.2(4) . .
C36 C31 C32 C33 1.4(4) . .
C3 C31 C32 C33 179.1(3) . .
C36 C31 C32 C2 -177.4(3) . .
C3 C31 C32 C2 0.4(4) . .
N23 C2 C32 C33 93.3(3) . .
N23 C2 C32 C31 -87.9(3) . .
C31 C32 C33 C34 -1.4(5) . .
C2 C32 C33 C34 177.3(3) . .
C32 C33 C34 C35 0.4(5) . .
C33 C34 C35 C36 0.6(5) . .
C34 C35 C36 C31 -0.7(5) . .
C32 C31 C36 C35 -0.3(5) . .
C3 C31 C36 C35 -178.2(3) . .
C36 C31 C3 N41 -113.0(3) . .
C32 C31 C3 N41 69.3(4) . .
C31 C3 N41 C42 -132.9(3) . .
C31 C3 N41 C45 43.9(4) . .
C45 N41 C42 N43 -0.7(3) . .
C3 N41 C42 N43 176.4(2) . .
C45 N41 C42 Hg 175.36(19) . 2_566
C3 N41 C42 Hg -7.5(4) . 2_566
N41 C42 N43 C44 1.2(3) . .
Hg C42 N43 C44 -175.08(19) 2_566 .
N41 C42 N43 C4 -177.5(2) . .
Hg C42 N43 C4 6.2(4) 2_566 .
C42 N43 C44 C45 -1.2(3) . .
C4 N43 C44 C45 177.5(3) . .
N43 C44 C45 N41 0.7(3) . .
C42 N41 C45 C44 0.0(3) . .
C3 N41 C45 C44 -177.3(3) . .
C42 N43 C4 C12 154.3(3) . .
C44 N43 C4 C12 -24.2(4) . .
C13 C12 C4 N43 96.6(3) . .
C11 C12 C4 N43 -83.7(4) . .
C42 Hg O1 S1 -13.99(19) 2_566 .
C22 Hg O1 S1 163.62(18) . .
O2 Hg O1 S1 -104.31(17) . .
Hg Hg O1 S1 90.36(18) 2_566 .
Hg O1 S1 C102 139.5(2) . .
Hg O1 S1 C101 -117.8(2) . .
C42 Hg O2 S2 -95.34(14) 2_566 .
C22 Hg O2 S2 92.17(14) . .
O1 Hg O2 S2 6.84(12) . .
Hg Hg O2 S2 177.75(9) 2_566 .
Hg O2 S2 C201 -86.52(18) . .
Hg O2 S2 C202 168.98(16) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 337 111 ' '
