data_jili1 

_audit_update_record
;
2014-10-28 # Formatted by publCIF

;

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C47 H32 Cl2 F12 Hg3 O2' 
_chemical_formula_weight          1529.39 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    11.3599(7) 
_cell_length_b                    12.3868(8) 
_cell_length_c                    16.3945(10) 
_cell_angle_alpha                 80.4131(11) 
_cell_angle_beta                  76.9370(11) 
_cell_angle_gamma                 76.3263(11) 
_cell_volume                      2167.9(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9147 
_cell_measurement_theta_min       2.0 
_cell_measurement_theta_max       28.0 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     2.343 
_exptl_crystal_F_000              1424 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.254 
_exptl_crystal_size_mid           0.098 
_exptl_crystal_size_min           0.038 
_exptl_absorpt_coefficient_mu     10.812 
_shelx_estimated_absorpt_T_min    0.170 
_shelx_estimated_absorpt_T_max    0.684 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.3136 
_exptl_absorpt_correction_T_max   0.7786 
_exptl_absorpt_process_details 
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)' 
  
_exptl_special_details 
? 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source               'fine-focus sealed tube' 
_diffrn_measurement_device_type   'Bruker APEX-II DUO' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             45296 
_diffrn_reflns_av_unetI/netI      0.0215 
_diffrn_reflns_av_R_equivalents   0.0319 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.284 
_diffrn_reflns_theta_max          27.500 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              9940 
_reflns_number_gt                 8987 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2 (Bruker, 2008)' 
_computing_cell_refinement        'Bruker APEX2' 
_computing_data_reduction         'Bruker SAINT (Bruker, 2008)' 
_computing_structure_solution     'SHELXL-2013 (Sheldrick, 2013)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'SHELXL-2013 (Sheldrick, 2013)' 
_computing_publication_material   'SHELXL-2013 (Sheldrick, 2013)' 
  
_refine_special_details 
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of an Hg3 complex, two half ligands and a
 dichloromethane solvent molecule. The ligands are located on inversion symmetry
 centers.  
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0238P)²+0.7320P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          9940 
_refine_ls_number_parameters      595 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0198 
_refine_ls_R_factor_gt            0.0161 
_refine_ls_wR_factor_ref          0.0450 
_refine_ls_wR_factor_gt           0.0373 
_refine_ls_goodness_of_fit_ref    1.094 
_refine_ls_restrained_S_all       1.094 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.000 
  
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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Hg1 Hg 0.17513(2) -0.97713(2) 0.26602(2) 0.01477(3) Uani 1 1 d . . . . . 
Hg2 Hg 0.19023(2) -1.27622(2) 0.31251(2) 0.01603(3) Uani 1 1 d . . . . . 
Hg3 Hg 0.47031(2) -1.17129(2) 0.24678(2) 0.01480(3) Uani 1 1 d . . . . . 
F1 F -0.11040(18) -0.86187(15) 0.29347(12) 0.0248(4) Uani 1 1 d . . . . . 
F2 F -0.31770(17) -0.94455(17) 0.33557(12) 0.0257(4) Uani 1 1 d . . . . . 
F3 F -0.30367(17) -1.16977(17) 0.36960(12) 0.0274(4) Uani 1 1 d . . . . . 
F4 F -0.08194(19) -1.31012(16) 0.36804(12) 0.0273(4) Uani 1 1 d . . . . . 
F5 F 0.26935(18) -1.54151(16) 0.33378(12) 0.0271(4) Uani 1 1 d . . . . . 
F6 F 0.4914(2) -1.68225(15) 0.32514(12) 0.0288(5) Uani 1 1 d . . . . . 
F7 F 0.70237(19) -1.60172(17) 0.28598(13) 0.0313(5) Uani 1 1 d . . . . . 
F8 F 0.69092(18) -1.37842(17) 0.25852(13) 0.0282(4) Uani 1 1 d . . . . . 
F9 F 0.67503(17) -1.02933(17) 0.17974(12) 0.0256(4) Uani 1 1 d . . . . . 
F10 F 0.66621(19) -0.80707(18) 0.14123(13) 0.0323(5) Uani 1 1 d . . . . . 
F11 F 0.4455(2) -0.66036(16) 0.15710(12) 0.0294(5) Uani 1 1 d . . . . . 
F12 F 0.23305(18) -0.73472(15) 0.21060(12) 0.0249(4) Uani 1 1 d . . . . . 
C1 C 0.0174(3) -1.0440(3) 0.30538(18) 0.0167(6) Uani 1 1 d . . . . . 
C2 C -0.0988(3) -0.9744(3) 0.31023(18) 0.0176(6) Uani 1 1 d . . . . . 
C3 C -0.2068(3) -1.0147(3) 0.33161(19) 0.0201(7) Uani 1 1 d . . . . . 
C4 C -0.1998(3) -1.1285(3) 0.35002(19) 0.0207(7) Uani 1 1 d . . . . . 
C5 C -0.0850(3) -1.1984(3) 0.34754(19) 0.0202(7) Uani 1 1 d . . . . . 
C6 C 0.0243(3) -1.1604(3) 0.32543(18) 0.0171(6) Uani 1 1 d . . . . . 
C7 C 0.3621(3) -1.3827(3) 0.29610(18) 0.0173(6) Uani 1 1 d . . . . . 
C8 C 0.3725(3) -1.4975(3) 0.31207(19) 0.0201(7) Uani 1 1 d . . . . . 
C9 C 0.4850(3) -1.5714(2) 0.30861(19) 0.0195(7) Uani 1 1 d . . . . . 
C10 C 0.5918(3) -1.5300(3) 0.2890(2) 0.0219(7) Uani 1 1 d . . . . . 
C11 C 0.5831(3) -1.4158(3) 0.27358(19) 0.0193(6) Uani 1 1 d . . . . . 
C12 C 0.4725(3) -1.3410(3) 0.27550(18) 0.0167(6) Uani 1 1 d . . . . . 
C13 C 0.4561(3) -0.9997(3) 0.21718(18) 0.0172(6) Uani 1 1 d . . . . . 
C14 C 0.5625(3) -0.9585(3) 0.18888(19) 0.0191(6) Uani 1 1 d . . . . . 
C15 C 0.5606(3) -0.8455(3) 0.16836(19) 0.0216(7) Uani 1 1 d . . . . . 
C16 C 0.4485(3) -0.7710(3) 0.17628(19) 0.0210(7) Uani 1 1 d . . . . . 
C17 C 0.3410(3) -0.8118(3) 0.20409(18) 0.0178(6) Uani 1 1 d . . . . . 
C18 C 0.3407(3) -0.9237(3) 0.22473(17) 0.0165(6) Uani 1 1 d . . . . . 
O1 O 0.5873(3) -0.2215(3) 0.05498(18) 0.0478(8) Uani 1 1 d . . . . . 
O2 O 0.24907(19) -0.40814(16) 0.51607(13) 0.0153(4) Uani 1 1 d . . . . . 
C21 C 0.6270(5) -0.4579(5) 0.0377(4) 0.0681(16) Uani 1 1 d . . . . . 
H21A H 0.6451 -0.5365 0.0619 0.102 Uiso 1 1 calc R U . . . 
H21B H 0.6297 -0.4539 -0.0229 0.102 Uiso 1 1 calc R U . . . 
H21C H 0.5445 -0.4217 0.0652 0.102 Uiso 1 1 calc R U . . . 
C22 C 0.7223(4) -0.3986(5) 0.0514(3) 0.0542(14) Uani 1 1 d . . . . . 
H22A H 0.7199 -0.4055 0.1127 0.065 Uiso 1 1 calc R U . . . 
H22B H 0.8051 -0.4381 0.0251 0.065 Uiso 1 1 calc R U . . . 
C23 C 0.7076(4) -0.2789(4) 0.0180(2) 0.0452(12) Uani 1 1 d . . . . . 
H23A H 0.7718 -0.2471 0.0319 0.054 Uiso 1 1 calc R U . . . 
H23B H 0.7171 -0.2701 -0.0442 0.054 Uiso 1 1 calc R U . . . 
C24 C 0.5475(4) -0.1120(4) 0.0251(2) 0.0402(10) Uani 1 1 d . . . . . 
C25 C 0.6254(4) -0.0370(4) -0.0097(2) 0.0400(11) Uani 1 1 d . . . . . 
H25A H 0.7121 -0.0640 -0.0163 0.048 Uiso 1 1 calc R U . . . 
C26 C 0.4183(4) -0.0744(4) 0.0346(2) 0.0391(10) Uani 1 1 d . . . . . 
C27 C 0.3389(4) -0.1591(4) 0.0694(2) 0.039(1) Uani 1 1 d . . . . . 
H27A H 0.3794 -0.2332 0.0860 0.047 Uiso 1 1 calc R U . . . 
C28 C 0.2176(4) -0.1392(4) 0.0788(2) 0.0388(9) Uani 1 1 d . . . . . 
H28A H 0.1770 -0.0644 0.0643 0.047 Uiso 1 1 calc R U . . . 
C29 C 0.1391(4) -0.2233(3) 0.1101(2) 0.0329(9) Uani 1 1 d . . . . . 
C30 C 0.1881(4) -0.3387(4) 0.1274(2) 0.0356(9) Uani 1 1 d . . . . . 
H30A H 0.2750 -0.3657 0.1177 0.043 Uiso 1 1 calc R U . . . 
C31 C 0.1094(4) -0.4129(3) 0.1588(2) 0.0333(8) Uani 1 1 d . . . . . 
H31A H 0.1421 -0.4904 0.1711 0.040 Uiso 1 1 calc R U . . . 
C32 C -0.0165(4) -0.3728(3) 0.1720(2) 0.0298(8) Uani 1 1 d . . . . . 
H32A H -0.0706 -0.4233 0.1933 0.036 Uiso 1 1 calc R U . . . 
C33 C -0.0653(4) -0.2596(3) 0.1544(2) 0.0309(8) Uani 1 1 d . . . . . 
H33A H -0.1523 -0.2332 0.1635 0.037 Uiso 1 1 calc R U . . . 
C34 C 0.0120(4) -0.1861(3) 0.1241(2) 0.0345(9) Uani 1 1 d . . . . . 
H34A H -0.0220 -0.1087 0.1124 0.041 Uiso 1 1 calc R U . . . 
C41 C 0.0274(3) -0.3490(3) 0.6485(2) 0.0247(7) Uani 1 1 d . . . . . 
H41A H -0.0564 -0.3041 0.6622 0.037 Uiso 1 1 calc R U . . . 
H41B H 0.0869 -0.2997 0.6337 0.037 Uiso 1 1 calc R U . . . 
H41C H 0.0453 -0.4027 0.6975 0.037 Uiso 1 1 calc R U . . . 
C42 C 0.0372(3) -0.4118(3) 0.5742(2) 0.0185(6) Uani 1 1 d . . . . . 
H42A H -0.0240 -0.4605 0.5891 0.022 Uiso 1 1 calc R U . . . 
H42B H 0.0171 -0.3573 0.5253 0.022 Uiso 1 1 calc R U . . . 
C43 C 0.1651(3) -0.4826(2) 0.5497(2) 0.0168(6) Uani 1 1 d . . . . . 
H43A H 0.1903 -0.5316 0.5997 0.020 Uiso 1 1 calc R U . . . 
H43B H 0.1656 -0.5303 0.5068 0.020 Uiso 1 1 calc R U . . . 
C44 C 0.3728(3) -0.4554(2) 0.50839(17) 0.0130(6) Uani 1 1 d . . . . . 
C45 C 0.4559(3) -0.3823(2) 0.48901(17) 0.0126(6) Uani 1 1 d . . . . . 
C46 C 0.5820(3) -0.4301(2) 0.48155(17) 0.0140(6) Uani 1 1 d . . . . . 
H46A H 0.6391 -0.3818 0.4690 0.017 Uiso 1 1 calc R U . . . 
C47 C 0.4235(3) -0.2599(2) 0.47521(17) 0.0139(6) Uani 1 1 d . . . . . 
H47A H 0.4917 -0.2238 0.4625 0.017 Uiso 1 1 calc R U . . . 
C48 C 0.3120(3) -0.1904(2) 0.47770(18) 0.0145(6) Uani 1 1 d . . . . . 
H48A H 0.2411 -0.2229 0.4906 0.017 Uiso 1 1 calc R U . . . 
C49 C 0.2929(3) -0.0673(2) 0.46166(17) 0.0129(6) Uani 1 1 d . . . . . 
C50 C 0.3895(3) -0.0089(2) 0.44052(18) 0.0157(6) Uani 1 1 d . . . . . 
H50A H 0.4726 -0.0494 0.4356 0.019 Uiso 1 1 calc R U . . . 
C51 C 0.3654(3) 0.1069(3) 0.42668(18) 0.0175(6) Uani 1 1 d . . . . . 
H51A H 0.4319 0.1452 0.4122 0.021 Uiso 1 1 calc R U . . . 
C52 C 0.2440(3) 0.1676(2) 0.43396(19) 0.0182(6) Uani 1 1 d . . . . . 
H52A H 0.2275 0.2471 0.4251 0.022 Uiso 1 1 calc R U . . . 
C53 C 0.1482(3) 0.1113(3) 0.45418(19) 0.0185(6) Uani 1 1 d . . . . . 
H53A H 0.0654 0.1521 0.4582 0.022 Uiso 1 1 calc R U . . . 
C54 C 0.1721(3) -0.0046(2) 0.46861(18) 0.0160(6) Uani 1 1 d . . . . . 
H54A H 0.1050 -0.0421 0.4835 0.019 Uiso 1 1 calc R U . . . 
C61 C 0.9070(4) 0.2687(3) 0.0989(3) 0.0328(8) Uani 1 1 d . . . . . 
H61A H 0.8678 0.2896 0.0488 0.039 Uiso 1 1 calc R U . . . 
H61B H 0.8406 0.2665 0.1496 0.039 Uiso 1 1 calc R U . . . 
Cl1 Cl 1.00420(11) 0.13433(8) 0.09349(6) 0.0431(3) Uani 1 1 d . . . . . 
Cl2 Cl 0.98937(11) 0.3697(1) 0.10310(8) 0.0540(3) Uani 1 1 d . . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 C18 2.074(3) . ? 
Hg1 C1 2.077(3) . ? 
Hg2 C7 2.071(3) . ? 
Hg2 C6 2.073(3) . ? 
Hg3 C12 2.072(3) . ? 
Hg3 C13 2.076(3) . ? 
F1 C2 1.356(4) . ? 
F2 C3 1.345(4) . ? 
F3 C4 1.348(4) . ? 
F4 C5 1.362(4) . ? 
F5 C8 1.359(4) . ? 
F6 C9 1.342(3) . ? 
F7 C10 1.352(4) . ? 
F8 C11 1.367(4) . ? 
F9 C14 1.361(4) . ? 
F10 C15 1.349(4) . ? 
F11 C16 1.349(3) . ? 
F12 C17 1.359(4) . ? 
C1 C2 1.389(4) . ? 
C1 C6 1.412(4) . ? 
C2 C3 1.383(4) . ? 
C3 C4 1.379(5) . ? 
C4 C5 1.381(5) . ? 
C5 C6 1.382(4) . ? 
C7 C8 1.383(4) . ? 
C7 C12 1.417(4) . ? 
C8 C9 1.381(5) . ? 
C9 C10 1.379(5) . ? 
C10 C11 1.379(4) . ? 
C11 C12 1.371(4) . ? 
C13 C14 1.377(4) . ? 
C13 C18 1.415(5) . ? 
C14 C15 1.380(4) . ? 
C15 C16 1.378(5) . ? 
C16 C17 1.384(4) . ? 
C17 C18 1.372(4) . ? 
O1 C24 1.368(6) . ? 
O1 C23 1.432(5) . ? 
O2 C44 1.375(3) . ? 
O2 C43 1.440(3) . ? 
C21 C22 1.517(7) . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C22 C23 1.476(7) . ? 
C22 H22A 0.9900 . ? 
C22 H22B 0.9900 . ? 
C23 H23A 0.9900 . ? 
C23 H23B 0.9900 . ? 
C24 C25 1.399(6) . ? 
C24 C26 1.412(6) . ? 
C25 C26 1.377(6) 2_655 ? 
C25 H25A 0.9500 . ? 
C26 C25 1.377(6) 2_655 ? 
C26 C27 1.502(6) . ? 
C27 C28 1.319(6) . ? 
C27 H27A 0.9500 . ? 
C28 C29 1.482(5) . ? 
C28 H28A 0.9500 . ? 
C29 C34 1.386(6) . ? 
C29 C30 1.412(6) . ? 
C30 C31 1.389(5) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.379(5) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.387(5) . ? 
C32 H32A 0.9500 . ? 
C33 C34 1.371(5) . ? 
C33 H33A 0.9500 . ? 
C34 H34A 0.9500 . ? 
C41 C42 1.521(4) . ? 
C41 H41A 0.9800 . ? 
C41 H41B 0.9800 . ? 
C41 H41C 0.9800 . ? 
C42 C43 1.514(4) . ? 
C42 H42A 0.9900 . ? 
C42 H42B 0.9900 . ? 
C43 H43A 0.9900 . ? 
C43 H43B 0.9900 . ? 
C44 C46 1.385(4) 2_646 ? 
C44 C45 1.409(4) . ? 
C45 C46 1.401(4) . ? 
C45 C47 1.464(4) . ? 
C46 C44 1.385(4) 2_646 ? 
C46 H46A 0.9500 . ? 
C47 C48 1.349(4) . ? 
C47 H47A 0.9500 . ? 
C48 C49 1.476(4) . ? 
C48 H48A 0.9500 . ? 
C49 C54 1.398(4) . ? 
C49 C50 1.403(4) . ? 
C50 C51 1.385(4) . ? 
C50 H50A 0.9500 . ? 
C51 C52 1.396(4) . ? 
C51 H51A 0.9500 . ? 
C52 C53 1.378(4) . ? 
C52 H52A 0.9500 . ? 
C53 C54 1.386(4) . ? 
C53 H53A 0.9500 . ? 
C54 H54A 0.9500 . ? 
C61 Cl2 1.749(4) . ? 
C61 Cl1 1.770(4) . ? 
C61 H61A 0.9900 . ? 
C61 H61B 0.9900 . ? 
  
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 
C18 Hg1 C1 175.22(13) . . ? 
C7 Hg2 C6 175.98(12) . . ? 
C12 Hg3 C13 176.22(13) . . ? 
C2 C1 C6 118.1(3) . . ? 
C2 C1 Hg1 120.3(2) . . ? 
C6 C1 Hg1 121.6(2) . . ? 
F1 C2 C3 116.9(3) . . ? 
F1 C2 C1 120.3(3) . . ? 
C3 C2 C1 122.8(3) . . ? 
F2 C3 C4 120.0(3) . . ? 
F2 C3 C2 121.0(3) . . ? 
C4 C3 C2 119.0(3) . . ? 
F3 C4 C3 120.1(3) . . ? 
F3 C4 C5 121.2(3) . . ? 
C3 C4 C5 118.8(3) . . ? 
F4 C5 C4 117.0(3) . . ? 
F4 C5 C6 119.7(3) . . ? 
C4 C5 C6 123.3(3) . . ? 
C5 C6 C1 118.0(3) . . ? 
C5 C6 Hg2 118.9(2) . . ? 
C1 C6 Hg2 122.8(2) . . ? 
C8 C7 C12 117.8(3) . . ? 
C8 C7 Hg2 120.6(2) . . ? 
C12 C7 Hg2 121.4(2) . . ? 
F5 C8 C9 117.3(3) . . ? 
F5 C8 C7 120.0(3) . . ? 
C9 C8 C7 122.6(3) . . ? 
F6 C9 C10 119.9(3) . . ? 
F6 C9 C8 120.9(3) . . ? 
C10 C9 C8 119.1(3) . . ? 
F7 C10 C11 121.5(3) . . ? 
F7 C10 C9 119.5(3) . . ? 
C11 C10 C9 119.0(3) . . ? 
F8 C11 C12 120.3(3) . . ? 
F8 C11 C10 116.9(3) . . ? 
C12 C11 C10 122.8(3) . . ? 
C11 C12 C7 118.6(3) . . ? 
C11 C12 Hg3 119.7(2) . . ? 
C7 C12 Hg3 121.7(2) . . ? 
C14 C13 C18 118.9(3) . . ? 
C14 C13 Hg3 118.9(2) . . ? 
C18 C13 Hg3 122.2(2) . . ? 
F9 C14 C13 120.4(3) . . ? 
F9 C14 C15 117.3(3) . . ? 
C13 C14 C15 122.3(3) . . ? 
F10 C15 C16 119.8(3) . . ? 
F10 C15 C14 121.2(3) . . ? 
C16 C15 C14 119.0(3) . . ? 
F11 C16 C15 119.6(3) . . ? 
F11 C16 C17 121.3(3) . . ? 
C15 C16 C17 119.1(3) . . ? 
F12 C17 C18 120.5(3) . . ? 
F12 C17 C16 116.6(3) . . ? 
C18 C17 C16 122.9(3) . . ? 
C17 C18 C13 117.8(3) . . ? 
C17 C18 Hg1 120.2(2) . . ? 
C13 C18 Hg1 121.9(2) . . ? 
C24 O1 C23 118.7(3) . . ? 
C44 O2 C43 116.3(2) . . ? 
C22 C21 H21A 109.5 . . ? 
C22 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C22 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
C23 C22 C21 116.0(4) . . ? 
C23 C22 H22A 108.3 . . ? 
C21 C22 H22A 108.3 . . ? 
C23 C22 H22B 108.3 . . ? 
C21 C22 H22B 108.3 . . ? 
H22A C22 H22B 107.4 . . ? 
O1 C23 C22 108.6(3) . . ? 
O1 C23 H23A 110.0 . . ? 
C22 C23 H23A 110.0 . . ? 
O1 C23 H23B 110.0 . . ? 
C22 C23 H23B 110.0 . . ? 
H23A C23 H23B 108.4 . . ? 
O1 C24 C25 124.3(4) . . ? 
O1 C24 C26 115.9(4) . . ? 
C25 C24 C26 119.7(4) . . ? 
C26 C25 C24 122.8(4) 2_655 . ? 
C26 C25 H25A 118.6 2_655 . ? 
C24 C25 H25A 118.6 . . ? 
C25 C26 C24 117.4(4) 2_655 . ? 
C25 C26 C27 124.9(4) 2_655 . ? 
C24 C26 C27 117.7(4) . . ? 
C28 C27 C26 125.4(4) . . ? 
C28 C27 H27A 117.3 . . ? 
C26 C27 H27A 117.3 . . ? 
C27 C28 C29 125.7(4) . . ? 
C27 C28 H28A 117.1 . . ? 
C29 C28 H28A 117.1 . . ? 
C34 C29 C30 118.9(3) . . ? 
C34 C29 C28 118.1(4) . . ? 
C30 C29 C28 122.9(4) . . ? 
C31 C30 C29 120.1(4) . . ? 
C31 C30 H30A 119.9 . . ? 
C29 C30 H30A 119.9 . . ? 
C32 C31 C30 119.4(4) . . ? 
C32 C31 H31A 120.3 . . ? 
C30 C31 H31A 120.3 . . ? 
C31 C32 C33 120.8(4) . . ? 
C31 C32 H32A 119.6 . . ? 
C33 C32 H32A 119.6 . . ? 
C34 C33 C32 120.0(4) . . ? 
C34 C33 H33A 120.0 . . ? 
C32 C33 H33A 120.0 . . ? 
C33 C34 C29 120.8(4) . . ? 
C33 C34 H34A 119.6 . . ? 
C29 C34 H34A 119.6 . . ? 
C42 C41 H41A 109.5 . . ? 
C42 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C42 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
C43 C42 C41 112.0(3) . . ? 
C43 C42 H42A 109.2 . . ? 
C41 C42 H42A 109.2 . . ? 
C43 C42 H42B 109.2 . . ? 
C41 C42 H42B 109.2 . . ? 
H42A C42 H42B 107.9 . . ? 
O2 C43 C42 107.9(2) . . ? 
O2 C43 H43A 110.1 . . ? 
C42 C43 H43A 110.1 . . ? 
O2 C43 H43B 110.1 . . ? 
C42 C43 H43B 110.1 . . ? 
H43A C43 H43B 108.4 . . ? 
O2 C44 C46 123.1(3) . 2_646 ? 
O2 C44 C45 117.4(2) . . ? 
C46 C44 C45 119.5(3) 2_646 . ? 
C46 C45 C44 117.6(3) . . ? 
C46 C45 C47 116.2(3) . . ? 
C44 C45 C47 126.3(3) . . ? 
C44 C46 C45 122.9(3) 2_646 . ? 
C44 C46 H46A 118.5 2_646 . ? 
C45 C46 H46A 118.5 . . ? 
C48 C47 C45 130.1(3) . . ? 
C48 C47 H47A 115.0 . . ? 
C45 C47 H47A 115.0 . . ? 
C47 C48 C49 124.3(3) . . ? 
C47 C48 H48A 117.8 . . ? 
C49 C48 H48A 117.8 . . ? 
C54 C49 C50 117.7(3) . . ? 
C54 C49 C48 118.7(3) . . ? 
C50 C49 C48 123.6(3) . . ? 
C51 C50 C49 120.8(3) . . ? 
C51 C50 H50A 119.6 . . ? 
C49 C50 H50A 119.6 . . ? 
C50 C51 C52 120.4(3) . . ? 
C50 C51 H51A 119.8 . . ? 
C52 C51 H51A 119.8 . . ? 
C53 C52 C51 119.4(3) . . ? 
C53 C52 H52A 120.3 . . ? 
C51 C52 H52A 120.3 . . ? 
C52 C53 C54 120.3(3) . . ? 
C52 C53 H53A 119.8 . . ? 
C54 C53 H53A 119.8 . . ? 
C53 C54 C49 121.4(3) . . ? 
C53 C54 H54A 119.3 . . ? 
C49 C54 H54A 119.3 . . ? 
Cl2 C61 Cl1 111.5(2) . . ? 
Cl2 C61 H61A 109.3 . . ? 
Cl1 C61 H61A 109.3 . . ? 
Cl2 C61 H61B 109.3 . . ? 
Cl1 C61 H61B 109.3 . . ? 
H61A C61 H61B 108.0 . . ? 
  
_refine_diff_density_max    1.163 
_refine_diff_density_min   -0.911 
_refine_diff_density_rms    0.114 
  
_shelxl_version_number 2013-3 
  
  

