#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302739.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_4302739
loop_
_publ_author_name
'Jonathan G. Melnick'
'Kevin Yurkerwich'
'Gerard Parkin'
_publ_section_title
;
Synthesis, Structure, and Reactivity of Two-Coordinate Mercury Alkyl
Compounds with Sulfur Ligands: Relevance to Mercury Detoxification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6763
_journal_page_last               6772
_journal_paper_doi               10.1021/ic900721g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C29.5 H49.5 B2 F8 Hg N8 S4'
_chemical_formula_weight         1018.72
_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_method           SHELXL-97
_cell_angle_alpha                96.814(2)
_cell_angle_beta                 111.056(2)
_cell_angle_gamma                113.285(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6474(17)
_cell_length_b                   17.583(2)
_cell_length_c                   19.839(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      24.766
_cell_measurement_theta_min      2.167
_cell_volume                     4172.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68377
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         25691
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                16914
_reflns_number_total             25691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900721g_si_001_5.cif
_cod_data_source_block           same
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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_original_cell_volume        4172.6(8)
_cod_original_formula_sum        'C29.50 H49.50 B2 F8 Hg N8 S4'
_cod_database_code               4302739
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 0.011031(13) 0.670137(10) 0.231614(9) 0.02390(4) Uani 1 1 d . . .
S1 S 0.18959(9) 0.72394(8) 0.35574(6) 0.0322(3) Uani 1 1 d . . .
S2 S -0.11050(8) 0.72067(7) 0.26919(6) 0.0226(2) Uani 1 1 d . . .
S3 S -0.06712(9) 0.50834(7) 0.18305(6) 0.0279(2) Uani 1 1 d . . .
S4 S 0.08133(9) 0.76854(7) 0.15706(6) 0.0267(2) Uani 1 1 d . . .
Hg2 Hg -0.029842(13) 0.819664(11) 0.684900(9) 0.02701(5) Uani 1 1 d . . .
S5 S 0.03582(9) 0.97924(7) 0.70183(7) 0.0306(3) Uani 1 1 d . . .
S6 S -0.14595(9) 0.71966(7) 0.55084(6) 0.0336(3) Uani 1 1 d . . .
S7 S 0.09626(10) 0.76345(8) 0.75224(9) 0.0613(5) Uani 1 1 d . . .
S8 S -0.19222(9) 0.76778(8) 0.72272(6) 0.0306(3) Uani 1 1 d . . .
N11 N 0.0482(3) 0.6865(2) 0.4208(2) 0.0315(9) Uani 1 1 d . . .
H11A H -0.0111 0.6682 0.3774 0.038 Uiso 1 1 calc R . .
N12 N 0.2184(3) 0.7380(2) 0.50304(19) 0.0297(8) Uani 1 1 d . . .
N21 N -0.2925(3) 0.5621(2) 0.20850(19) 0.0248(8) Uani 1 1 d . . .
H21A H -0.2602 0.5405 0.2415 0.030 Uiso 1 1 calc R . .
N22 N -0.3191(3) 0.6505(2) 0.14615(18) 0.0214(7) Uani 1 1 d . . .
N31 N -0.0092(3) 0.4867(2) 0.3220(2) 0.0317(9) Uani 1 1 d . . .
H31A H -0.0680 0.4876 0.3238 0.038 Uiso 1 1 calc R . .
N32 N 0.1107(3) 0.4898(2) 0.2825(2) 0.0269(8) Uani 1 1 d . . .
N41 N 0.0482(3) 0.6380(2) 0.04915(19) 0.0277(8) Uani 1 1 d . . .
H41A H -0.0244 0.6142 0.0315 0.033 Uiso 1 1 calc R . .
N42 N 0.2245(3) 0.7256(2) 0.11661(19) 0.0225(7) Uani 1 1 d . . .
N51 N 0.0222(3) 1.0032(2) 0.8345(2) 0.0318(9) Uani 1 1 d . . .
H51A H 0.0856 1.0033 0.8593 0.038 Uiso 1 1 calc R . .
N52 N -0.1180(3) 0.9993(2) 0.7445(2) 0.0276(8) Uani 1 1 d . . .
N61 N -0.0349(3) 0.8538(2) 0.5079(2) 0.0362(9) Uani 1 1 d . . .
H61A H 0.0299 0.8699 0.5461 0.043 Uiso 1 1 calc R . .
N62 N -0.2105(3) 0.7845(2) 0.4313(2) 0.0318(9) Uani 1 1 d . . .
N71 N 0.2579(3) 0.9310(3) 0.7935(3) 0.0533(13) Uani 1 1 d . . .
H71A H 0.2136 0.9464 0.7618 0.064 Uiso 1 1 calc R . .
N72 N 0.3174(3) 0.8549(2) 0.85484(19) 0.0252(8) Uani 1 1 d . . .
N81 N -0.0406(3) 0.8103(2) 0.86934(19) 0.0248(8) Uani 1 1 d . . .
H81A H 0.0162 0.8250 0.8587 0.030 Uiso 1 1 calc R . .
N82 N -0.2072(3) 0.7681(2) 0.85724(18) 0.0237(7) Uani 1 1 d . . .
C11 C 0.1520(3) 0.7166(3) 0.4289(2) 0.0254(9) Uani 1 1 d . . .
C12 C 0.0471(4) 0.6881(3) 0.4901(3) 0.0372(11) Uani 1 1 d . . .
H12A H -0.0160 0.6701 0.4997 0.045 Uiso 1 1 calc R . .
C13 C 0.1518(4) 0.7198(3) 0.5405(3) 0.0404(12) Uani 1 1 d . . .
H13A H 0.1773 0.7287 0.5935 0.048 Uiso 1 1 calc R . .
C14 C 0.3439(4) 0.7739(3) 0.5403(3) 0.0423(13) Uani 1 1 d . . .
C15 C 0.3689(4) 0.7047(3) 0.5100(3) 0.0527(15) Uani 1 1 d . . .
H15A H 0.3429 0.6931 0.4551 0.079 Uiso 1 1 calc R . .
H15B H 0.3309 0.6512 0.5208 0.079 Uiso 1 1 calc R . .
H15C H 0.4492 0.7252 0.5347 0.079 Uiso 1 1 calc R . .
C16 C 0.3962(4) 0.8592(3) 0.5239(3) 0.0530(15) Uani 1 1 d . . .
H16A H 0.3724 0.8480 0.4693 0.079 Uiso 1 1 calc R . .
H16B H 0.4773 0.8852 0.5505 0.079 Uiso 1 1 calc R . .
H16C H 0.3727 0.8993 0.5416 0.079 Uiso 1 1 calc R . .
C17 C 0.3834(4) 0.7915(4) 0.6255(3) 0.0610(17) Uani 1 1 d . . .
H17A H 0.3514 0.7367 0.6364 0.092 Uiso 1 1 calc R . .
H17B H 0.3594 0.8310 0.6439 0.092 Uiso 1 1 calc R . .
H17C H 0.4645 0.8183 0.6511 0.092 Uiso 1 1 calc R . .
C21 C -0.2434(3) 0.6427(2) 0.2051(2) 0.0203(8) Uani 1 1 d . . .
C22 C -0.3998(4) 0.5179(3) 0.1537(2) 0.0336(11) Uani 1 1 d . . .
H22A H -0.4521 0.4599 0.1450 0.040 Uiso 1 1 calc R . .
C23 C -0.4172(3) 0.5721(3) 0.1143(2) 0.0311(10) Uani 1 1 d . . .
H23A H -0.4843 0.5592 0.0723 0.037 Uiso 1 1 calc R . .
C24 C -0.3035(3) 0.7291(3) 0.1188(2) 0.0242(9) Uani 1 1 d . . .
C25 C -0.2848(4) 0.8027(3) 0.1790(2) 0.0313(10) Uani 1 1 d . . .
H25A H -0.3487 0.7842 0.1903 0.047 Uiso 1 1 calc R . .
H25B H -0.2758 0.8532 0.1606 0.047 Uiso 1 1 calc R . .
H25C H -0.2176 0.8183 0.2252 0.047 Uiso 1 1 calc R . .
C26 C -0.2056(3) 0.7559(3) 0.0993(2) 0.0270(9) Uani 1 1 d . . .
H26A H -0.1378 0.7715 0.1449 0.040 Uiso 1 1 calc R . .
H26B H -0.1967 0.8060 0.0803 0.040 Uiso 1 1 calc R . .
H26C H -0.2196 0.7073 0.0603 0.040 Uiso 1 1 calc R . .
C27 C -0.4088(3) 0.7050(3) 0.0479(3) 0.0372(11) Uani 1 1 d . . .
H27A H -0.4716 0.6882 0.0604 0.056 Uiso 1 1 calc R . .
H27B H -0.4231 0.6562 0.0090 0.056 Uiso 1 1 calc R . .
H27C H -0.3995 0.7550 0.0287 0.056 Uiso 1 1 calc R . .
C31 C 0.0162(3) 0.4957(3) 0.2642(2) 0.0247(9) Uani 1 1 d . . .
C32 C 0.0679(4) 0.4760(3) 0.3780(3) 0.0370(11) Uani 1 1 d . . .
H32A H 0.0684 0.4688 0.4249 0.044 Uiso 1 1 calc R . .
C33 C 0.1430(4) 0.4775(3) 0.3534(3) 0.0344(11) Uani 1 1 d . . .
H33A H 0.2067 0.4712 0.3799 0.041 Uiso 1 1 calc R . .
C34 C 0.1704(4) 0.4905(3) 0.2341(3) 0.0309(10) Uani 1 1 d . . .
C35 C 0.0988(4) 0.4069(3) 0.1689(3) 0.0442(13) Uani 1 1 d . . .
H35A H 0.0274 0.4042 0.1384 0.066 Uiso 1 1 calc R . .
H35B H 0.0861 0.3572 0.1888 0.066 Uiso 1 1 calc R . .
H35C H 0.1364 0.4051 0.1371 0.066 Uiso 1 1 calc R . .
C36 C 0.2813(4) 0.4943(4) 0.2825(3) 0.0550(15) Uani 1 1 d . . .
H36A H 0.2676 0.4422 0.2989 0.082 Uiso 1 1 calc R . .
H36B H 0.3249 0.5460 0.3271 0.082 Uiso 1 1 calc R . .
H36C H 0.3225 0.4973 0.2525 0.082 Uiso 1 1 calc R . .
C37 C 0.1945(4) 0.5711(3) 0.2082(3) 0.0399(12) Uani 1 1 d . . .
H37A H 0.1245 0.5702 0.1774 0.060 Uiso 1 1 calc R . .
H37B H 0.2348 0.5721 0.1778 0.060 Uiso 1 1 calc R . .
H37C H 0.2399 0.6231 0.2526 0.060 Uiso 1 1 calc R . .
C41 C 0.1211(3) 0.7102(3) 0.1080(2) 0.0236(9) Uani 1 1 d . . .
C42 C 0.1031(4) 0.6067(3) 0.0204(2) 0.0322(10) Uani 1 1 d . . .
H42A H 0.0703 0.5561 -0.0211 0.039 Uiso 1 1 calc R . .
C43 C 0.2105(3) 0.6604(3) 0.0613(2) 0.0266(9) Uani 1 1 d . . .
H43A H 0.2686 0.6550 0.0540 0.032 Uiso 1 1 calc R . .
C44 C 0.3340(3) 0.8038(3) 0.1715(2) 0.0261(9) Uani 1 1 d . . .
C45 C 0.3524(3) 0.8100(3) 0.2532(2) 0.0309(10) Uani 1 1 d . . .
H45A H 0.3515 0.7567 0.2637 0.046 Uiso 1 1 calc R . .
H45B H 0.2933 0.8173 0.2603 0.046 Uiso 1 1 calc R . .
H45C H 0.4244 0.8600 0.2879 0.046 Uiso 1 1 calc R . .
C46 C 0.4266(3) 0.7915(3) 0.1616(3) 0.0349(11) Uani 1 1 d . . .
H46A H 0.4154 0.7866 0.1091 0.052 Uiso 1 1 calc R . .
H46B H 0.4252 0.7385 0.1730 0.052 Uiso 1 1 calc R . .
H46C H 0.4985 0.8416 0.1962 0.052 Uiso 1 1 calc R . .
C47 C 0.3333(4) 0.8839(3) 0.1507(3) 0.0327(10) Uani 1 1 d . . .
H47A H 0.3213 0.8769 0.0980 0.049 Uiso 1 1 calc R . .
H47B H 0.4046 0.9351 0.1842 0.049 Uiso 1 1 calc R . .
H47C H 0.2734 0.8914 0.1564 0.049 Uiso 1 1 calc R . .
C51 C -0.0233(3) 0.9943(2) 0.7603(2) 0.0250(9) Uani 1 1 d . . .
C52 C -0.0426(4) 1.0122(3) 0.8664(3) 0.0373(11) Uani 1 1 d . . .
H52A H -0.0285 1.0187 0.9179 0.045 Uiso 1 1 calc R . .
C53 C -0.1296(4) 1.0101(3) 0.8113(3) 0.0341(11) Uani 1 1 d . . .
H53A H -0.1892 1.0151 0.8165 0.041 Uiso 1 1 calc R . .
C54 C -0.1966(3) 0.9979(3) 0.6694(2) 0.0292(10) Uani 1 1 d . . .
C55 C -0.2914(4) 1.0068(3) 0.6781(3) 0.0466(13) Uani 1 1 d . . .
H55A H -0.3331 0.9570 0.6915 0.070 Uiso 1 1 calc R . .
H55B H -0.3408 1.0087 0.6302 0.070 Uiso 1 1 calc R . .
H55C H -0.2611 1.0606 0.7182 0.070 Uiso 1 1 calc R . .
C56 C -0.1341(4) 1.0753(3) 0.6481(3) 0.0364(11) Uani 1 1 d . . .
H56A H -0.0733 1.0702 0.6416 0.055 Uiso 1 1 calc R . .
H56B H -0.1037 1.1290 0.6884 0.055 Uiso 1 1 calc R . .
H56C H -0.1848 1.0768 0.6005 0.055 Uiso 1 1 calc R . .
C57 C -0.2445(4) 0.9116(3) 0.6090(3) 0.0383(12) Uani 1 1 d . . .
H57A H -0.2847 0.8633 0.6246 0.058 Uiso 1 1 calc R . .
H57B H -0.1838 0.9052 0.6034 0.058 Uiso 1 1 calc R . .
H57C H -0.2954 0.9111 0.5605 0.058 Uiso 1 1 calc R . .
C61 C -0.1307(4) 0.7880(3) 0.4959(2) 0.0306(10) Uani 1 1 d . . .
C62 C -0.0524(5) 0.8927(3) 0.4521(3) 0.0421(13) Uani 1 1 d . . .
H62A H 0.0027 0.9411 0.4480 0.051 Uiso 1 1 calc R . .
C63 C -0.1604(5) 0.8507(3) 0.4046(3) 0.0430(13) Uani 1 1 d . . .
H63A H -0.1964 0.8637 0.3606 0.052 Uiso 1 1 calc R . .
C64 C -0.3333(4) 0.7175(3) 0.3928(2) 0.0376(11) Uani 1 1 d . . .
C65 C -0.3897(5) 0.7351(4) 0.3200(3) 0.0658(18) Uani 1 1 d . . .
H65A H -0.3859 0.7922 0.3323 0.099 Uiso 1 1 calc R . .
H65B H -0.4675 0.6902 0.2925 0.099 Uiso 1 1 calc R . .
H65C H -0.3519 0.7342 0.2881 0.099 Uiso 1 1 calc R . .
C66 C -0.3412(4) 0.6282(3) 0.3709(3) 0.0418(12) Uani 1 1 d . . .
H66A H -0.3047 0.6153 0.4168 0.063 Uiso 1 1 calc R . .
H66B H -0.3046 0.6277 0.3382 0.063 Uiso 1 1 calc R . .
H66C H -0.4195 0.5840 0.3436 0.063 Uiso 1 1 calc R . .
C67 C -0.3851(4) 0.7265(3) 0.4451(3) 0.0442(13) Uani 1 1 d . . .
H67A H -0.3484 0.7154 0.4920 0.066 Uiso 1 1 calc R . .
H67B H -0.4643 0.6845 0.4200 0.066 Uiso 1 1 calc R . .
H67C H -0.3760 0.7856 0.4570 0.066 Uiso 1 1 calc R . .
C71 C 0.2269(4) 0.8524(3) 0.8015(3) 0.0339(11) Uani 1 1 d . . .
C72 C 0.3678(4) 0.9853(3) 0.8411(3) 0.0465(14) Uani 1 1 d . . .
H72A H 0.4091 1.0448 0.8461 0.056 Uiso 1 1 calc R . .
C73 C 0.4050(4) 0.9380(3) 0.8786(3) 0.0355(11) Uani 1 1 d . . .
H73A H 0.4790 0.9576 0.9154 0.043 Uiso 1 1 calc R . .
C74 C 0.3245(4) 0.7805(3) 0.8821(3) 0.0351(11) Uani 1 1 d . . .
C75 C 0.4406(4) 0.8159(4) 0.9466(4) 0.077(2) Uani 1 1 d . . .
H75A H 0.4512 0.8590 0.9887 0.116 Uiso 1 1 calc R . .
H75B H 0.4960 0.8432 0.9285 0.116 Uiso 1 1 calc R . .
H75C H 0.4491 0.7681 0.9640 0.116 Uiso 1 1 calc R . .
C76 C 0.3040(4) 0.7111(3) 0.8166(3) 0.0563(15) Uani 1 1 d . . .
H76A H 0.2286 0.6886 0.7763 0.084 Uiso 1 1 calc R . .
H76B H 0.3123 0.6636 0.8346 0.084 Uiso 1 1 calc R . .
H76C H 0.3578 0.7366 0.7969 0.084 Uiso 1 1 calc R . .
C77 C 0.2412(4) 0.7457(3) 0.9140(3) 0.0532(15) Uani 1 1 d . . .
H77A H 0.1657 0.7218 0.8733 0.080 Uiso 1 1 calc R . .
H77B H 0.2547 0.7930 0.9539 0.080 Uiso 1 1 calc R . .
H77C H 0.2495 0.6999 0.9351 0.080 Uiso 1 1 calc R . .
C81 C -0.1458(3) 0.7825(2) 0.8179(2) 0.0226(9) Uani 1 1 d . . .
C82 C -0.0336(4) 0.8129(3) 0.9402(2) 0.0330(10) Uani 1 1 d . . .
H82A H 0.0314 0.8297 0.9855 0.040 Uiso 1 1 calc R . .
C83 C -0.1359(4) 0.7873(3) 0.9330(2) 0.0344(11) Uani 1 1 d . . .
H83A H -0.1570 0.7828 0.9730 0.041 Uiso 1 1 calc R . .
C84 C -0.3313(3) 0.7357(3) 0.8255(2) 0.0300(10) Uani 1 1 d . . .
C85 C -0.3631(4) 0.7319(3) 0.8904(3) 0.0365(11) Uani 1 1 d . . .
H85A H -0.3465 0.6901 0.9141 0.055 Uiso 1 1 calc R . .
H85B H -0.4427 0.7135 0.8708 0.055 Uiso 1 1 calc R . .
H85C H -0.3208 0.7895 0.9280 0.055 Uiso 1 1 calc R . .
C86 C -0.3904(3) 0.6439(3) 0.7711(2) 0.0351(11) Uani 1 1 d . . .
H86A H -0.3702 0.6455 0.7291 0.053 Uiso 1 1 calc R . .
H86B H -0.4709 0.6211 0.7512 0.053 Uiso 1 1 calc R . .
H86C H -0.3680 0.6064 0.7982 0.053 Uiso 1 1 calc R . .
C87 C -0.3593(4) 0.8002(3) 0.7889(3) 0.0476(14) Uani 1 1 d . . .
H87A H -0.3406 0.8026 0.7462 0.071 Uiso 1 1 calc R . .
H87B H -0.3165 0.8580 0.8264 0.071 Uiso 1 1 calc R . .
H87C H -0.4388 0.7814 0.7706 0.071 Uiso 1 1 calc R . .
B1 B 0.2691(3) 0.9914(2) 0.6370(2) 0.0448(15) Uani 1 1 d D . .
F1 F 0.3588(2) 0.9757(2) 0.6580(2) 0.0951(13) Uani 1 1 d D . .
F2 F 0.2507(3) 1.0122(2) 0.57252(15) 0.0848(11) Uani 1 1 d D . .
F3 F 0.2916(2) 1.05566(15) 0.69549(14) 0.0607(9) Uani 1 1 d D . .
F4 F 0.1788(2) 0.91684(15) 0.62906(15) 0.0634(9) Uani 1 1 d D . .
B2 B -0.2874(3) 0.5103(2) -0.0424(2) 0.061(2) Uani 1 1 d D . .
F5 F -0.3209(4) 0.4823(4) -0.11913(19) 0.237(4) Uani 1 1 d D . .
F6 F -0.17667(19) 0.5507(2) -0.0057(2) 0.1205(18) Uani 1 1 d D . .
F7 F -0.3341(3) 0.43920(19) -0.0216(3) 0.1086(16) Uani 1 1 d D . .
F8 F -0.3321(2) 0.56411(17) -0.0312(2) 0.0925(14) Uani 1 1 d D . .
B3 B 0.7639(3) 0.9985(2) 1.0117(2) 0.0429(15) Uani 1 1 d D . .
F9 F 0.8132(2) 1.07682(18) 1.0664(2) 0.128(2) Uani 1 1 d D . .
F10 F 0.8282(2) 1.0003(2) 0.97760(17) 0.0923(13) Uani 1 1 d D . .
F11 F 0.6616(2) 0.9841(2) 0.96278(19) 0.1220(19) Uani 1 1 d D . .
F12 F 0.7486(3) 0.9346(2) 1.04744(19) 0.0939(13) Uani 1 1 d D . .
B4 B 1.7747(3) 1.4666(2) 1.3697(2) 0.0352(13) Uani 1 1 d D . .
F13 F 1.66299(18) 1.42138(19) 1.32121(18) 0.0860(12) Uani 1 1 d D . .
F14 F 1.7899(2) 1.50379(18) 1.43831(13) 0.0645(9) Uani 1 1 d D . .
F15 F 1.8166(2) 1.40985(15) 1.37092(16) 0.0577(9) Uani 1 1 d D . .
F16 F 1.82397(19) 1.52763(14) 1.33842(13) 0.0388(6) Uani 1 1 d D . .
C101 C -0.4022(4) 0.5109(3) 0.4999(3) 0.0392(12) Uani 1 1 d . . .
H10A H -0.3344 0.5185 0.4998 0.047 Uiso 1 1 calc R . .
C102 C -0.4019(4) 0.5674(3) 0.5531(3) 0.0404(12) Uani 1 1 d . . .
H10B H -0.3335 0.6146 0.5902 0.048 Uiso 1 1 calc R . .
C103 C -0.4992(4) 0.5568(3) 0.5535(3) 0.0393(12) Uani 1 1 d . . .
H10C H -0.4984 0.5966 0.5908 0.047 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
S3 Hg1 S4 120.79(4) . . ?
S3 Hg1 S2 115.44(3) . . ?
S4 Hg1 S2 105.60(3) . . ?
S3 Hg1 S1 106.40(4) . . ?
S4 Hg1 S1 101.78(4) . . ?
S2 Hg1 S1 104.91(3) . . ?
C11 S1 Hg1 107.59(14) . . ?
C21 S2 Hg1 102.81(13) . . ?
C31 S3 Hg1 97.33(14) . . ?
C41 S4 Hg1 102.73(14) . . ?
S7 Hg2 S5 122.05(4) . . ?
S7 Hg2 S6 106.64(5) . . ?
S5 Hg2 S6 116.55(4) . . ?
S7 Hg2 S8 106.88(5) . . ?
S5 Hg2 S8 105.92(4) . . ?
S6 Hg2 S8 94.89(4) . . ?
C51 S5 Hg2 96.14(13) . . ?
C61 S6 Hg2 104.29(15) . . ?
C71 S7 Hg2 106.25(15) . . ?
C81 S8 Hg2 111.99(14) . . ?
C11 N11 C12 110.3(4) . . ?
C11 N12 C13 107.8(4) . . ?
C11 N12 C14 126.7(4) . . ?
C13 N12 C14 125.5(4) . . ?
C21 N21 C22 110.5(3) . . ?
C21 N22 C23 107.9(3) . . ?
C21 N22 C24 127.4(3) . . ?
C23 N22 C24 124.6(3) . . ?
C31 N31 C32 111.1(4) . . ?
C31 N32 C33 108.4(4) . . ?
C31 N32 C34 127.5(3) . . ?
C33 N32 C34 124.0(3) . . ?
C41 N41 C42 110.1(3) . . ?
C41 N42 C43 107.4(3) . . ?
C41 N42 C44 126.7(3) . . ?
C43 N42 C44 125.6(3) . . ?
C51 N51 C52 110.9(4) . . ?
C51 N52 C53 108.0(4) . . ?
C51 N52 C54 127.1(4) . . ?
C53 N52 C54 124.8(4) . . ?
C61 N61 C62 109.9(4) . . ?
C61 N62 C63 108.3(4) . . ?
C61 N62 C64 126.3(4) . . ?
C63 N62 C64 125.4(4) . . ?
C71 N71 C72 111.0(4) . . ?
C71 N72 C73 108.0(3) . . ?
C71 N72 C74 126.5(3) . . ?
C73 N72 C74 125.5(3) . . ?
C81 N81 C82 111.2(3) . . ?
C81 N82 C83 107.9(3) . . ?
C81 N82 C84 127.1(3) . . ?
C83 N82 C84 125.1(3) . . ?
N11 C11 N12 107.0(4) . . ?
N11 C11 S1 125.2(3) . . ?
N12 C11 S1 127.8(3) . . ?
C13 C12 N11 106.2(4) . . ?
C12 C13 N12 108.7(4) . . ?
C15 C14 N12 107.7(4) . . ?
C15 C14 C17 109.7(4) . . ?
N12 C14 C17 107.9(4) . . ?
C15 C14 C16 113.7(5) . . ?
N12 C14 C16 108.6(4) . . ?
C17 C14 C16 109.2(4) . . ?
N21 C21 N22 107.0(3) . . ?
N21 C21 S2 124.2(3) . . ?
N22 C21 S2 128.8(3) . . ?
C23 C22 N21 106.9(4) . . ?
C22 C23 N22 107.6(4) . . ?
N22 C24 C25 109.9(3) . . ?
N22 C24 C27 108.4(3) . . ?
C25 C24 C27 108.7(3) . . ?
N22 C24 C26 109.4(3) . . ?
C25 C24 C26 110.9(3) . . ?
C27 C24 C26 109.4(3) . . ?
N31 C31 N32 106.6(4) . . ?
N31 C31 S3 122.5(3) . . ?
N32 C31 S3 130.9(3) . . ?
C33 C32 N31 106.1(4) . . ?
C32 C33 N32 107.8(4) . . ?
N32 C34 C35 107.8(3) . . ?
N32 C34 C37 109.7(3) . . ?
C35 C34 C37 113.0(4) . . ?
N32 C34 C36 108.5(4) . . ?
C35 C34 C36 109.7(4) . . ?
C37 C34 C36 108.1(4) . . ?
N41 C41 N42 106.6(3) . . ?
N41 C41 S4 122.9(3) . . ?
N42 C41 S4 130.5(3) . . ?
C43 C42 N41 106.9(4) . . ?
C42 C43 N42 109.0(4) . . ?
N42 C44 C47 108.0(3) . . ?
N42 C44 C45 110.6(3) . . ?
C47 C44 C45 112.5(4) . . ?
N42 C44 C46 107.8(3) . . ?
C47 C44 C46 109.4(3) . . ?
C45 C44 C46 108.4(3) . . ?
N51 C51 N52 106.4(4) . . ?
N51 C51 S5 123.1(3) . . ?
N52 C51 S5 130.5(3) . . ?
C53 C52 N51 106.6(4) . . ?
C52 C53 N52 108.0(4) . . ?
N52 C54 C56 108.4(3) . . ?
N52 C54 C55 109.1(4) . . ?
C56 C54 C55 108.4(4) . . ?
N52 C54 C57 109.9(3) . . ?
C56 C54 C57 111.9(4) . . ?
C55 C54 C57 109.1(4) . . ?
N61 C61 N62 106.7(4) . . ?
N61 C61 S6 125.3(4) . . ?
N62 C61 S6 128.0(3) . . ?
C63 C62 N61 107.9(4) . . ?
C62 C63 N62 107.2(4) . . ?
C67 C64 C65 109.6(4) . . ?
C67 C64 C66 114.2(4) . . ?
C65 C64 C66 107.7(4) . . ?
C67 C64 N62 109.3(4) . . ?
C65 C64 N62 108.2(4) . . ?
C66 C64 N62 107.6(4) . . ?
N71 C71 N72 106.6(4) . . ?
N71 C71 S7 126.7(3) . . ?
N72 C71 S7 126.7(3) . . ?
C73 C72 N71 106.1(4) . . ?
C72 C73 N72 108.2(4) . . ?
N72 C74 C77 109.4(4) . . ?
N72 C74 C76 108.9(4) . . ?
C77 C74 C76 112.1(4) . . ?
N72 C74 C75 107.6(4) . . ?
C77 C74 C75 107.9(4) . . ?
C76 C74 C75 110.8(4) . . ?
N81 C81 N82 105.9(3) . . ?
N81 C81 S8 126.7(3) . . ?
N82 C81 S8 127.3(3) . . ?
C83 C82 N81 106.2(4) . . ?
C82 C83 N82 108.8(4) . . ?
N82 C84 C85 108.8(3) . . ?
N82 C84 C86 108.2(3) . . ?
C85 C84 C86 108.6(4) . . ?
N82 C84 C87 108.8(3) . . ?
C85 C84 C87 108.5(4) . . ?
C86 C84 C87 113.9(4) . . ?
F2 B1 F3 112.7(3) . . ?
F2 B1 F1 109.8(3) . . ?
F3 B1 F1 107.4(3) . . ?
F2 B1 F4 111.7(3) . . ?
F3 B1 F4 107.5(2) . . ?
F1 B1 F4 107.4(3) . . ?
F6 B2 F7 112.4(3) . . ?
F6 B2 F5 109.5(3) . . ?
F7 B2 F5 107.2(3) . . ?
F6 B2 F8 112.5(3) . . ?
F7 B2 F8 107.7(2) . . ?
F5 B2 F8 107.1(3) . . ?
F10 B3 F11 112.8(3) . . ?
F10 B3 F9 109.6(3) . . ?
F11 B3 F9 107.7(3) . . ?
F10 B3 F12 112.0(3) . . ?
F11 B3 F12 107.3(2) . . ?
F9 B3 F12 107.2(3) . . ?
F14 B4 F15 112.5(3) . . ?
F14 B4 F13 109.7(3) . . ?
F15 B4 F13 107.8(3) . . ?
F14 B4 F16 111.9(3) . . ?
F15 B4 F16 107.4(2) . . ?
F13 B4 F16 107.3(3) . . ?
C102 C101 C103 119.6(4) . 2_466 ?
C101 C102 C103 120.4(4) . . ?
C101 C103 C102 120.0(4) 2_466 . ?
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 S3 2.5129(11) . ?
Hg1 S4 2.5562(11) . ?
Hg1 S2 2.5614(10) . ?
Hg1 S1 2.5812(11) . ?
S1 C11 1.729(4) . ?
S2 C21 1.727(4) . ?
S3 C31 1.737(4) . ?
S4 C41 1.727(4) . ?
Hg2 S7 2.4814(13) . ?
Hg2 S5 2.5142(12) . ?
Hg2 S6 2.5168(12) . ?
Hg2 S8 2.6041(11) . ?
S5 C51 1.730(4) . ?
S6 C61 1.718(4) . ?
S7 C71 1.729(5) . ?
S8 C81 1.709(4) . ?
N11 C11 1.336(5) . ?
N11 C12 1.377(5) . ?
N12 C11 1.343(5) . ?
N12 C13 1.392(6) . ?
N12 C14 1.523(6) . ?
N21 C21 1.334(5) . ?
N21 C22 1.364(5) . ?
N22 C21 1.358(5) . ?
N22 C23 1.392(5) . ?
N22 C24 1.508(5) . ?
N31 C31 1.334(5) . ?
N31 C32 1.365(5) . ?
N32 C31 1.350(5) . ?
N32 C33 1.388(5) . ?
N32 C34 1.511(5) . ?
N41 C41 1.339(5) . ?
N41 C42 1.373(5) . ?
N42 C41 1.368(5) . ?
N42 C43 1.384(5) . ?
N42 C44 1.515(5) . ?
N51 C51 1.339(5) . ?
N51 C52 1.362(6) . ?
N52 C51 1.350(5) . ?
N52 C53 1.395(5) . ?
N52 C54 1.511(5) . ?
N61 C61 1.332(5) . ?
N61 C62 1.369(6) . ?
N62 C61 1.365(5) . ?
N62 C63 1.387(5) . ?
N62 C64 1.526(6) . ?
N71 C71 1.323(5) . ?
N71 C72 1.369(6) . ?
N72 C71 1.346(5) . ?
N72 C73 1.388(5) . ?
N72 C74 1.500(5) . ?
N81 C81 1.345(5) . ?
N81 C82 1.366(5) . ?
N82 C81 1.360(5) . ?
N82 C83 1.391(5) . ?
N82 C84 1.517(5) . ?
C12 C13 1.324(6) . ?
C14 C15 1.521(7) . ?
C14 C17 1.524(6) . ?
C14 C16 1.525(6) . ?
C22 C23 1.346(6) . ?
C24 C25 1.515(6) . ?
C24 C27 1.523(5) . ?
C24 C26 1.528(5) . ?
C32 C33 1.348(6) . ?
C34 C35 1.513(6) . ?
C34 C37 1.519(6) . ?
C34 C36 1.531(6) . ?
C42 C43 1.323(6) . ?
C44 C47 1.517(5) . ?
C44 C45 1.527(6) . ?
C44 C46 1.530(5) . ?
C52 C53 1.331(6) . ?
C54 C56 1.517(6) . ?
C54 C55 1.522(6) . ?
C54 C57 1.535(6) . ?
C62 C63 1.333(7) . ?
C64 C67 1.517(6) . ?
C64 C65 1.522(6) . ?
C64 C66 1.525(6) . ?
C72 C73 1.325(6) . ?
C74 C77 1.523(6) . ?
C74 C76 1.523(7) . ?
C74 C75 1.525(6) . ?
C82 C83 1.330(6) . ?
C84 C85 1.517(6) . ?
C84 C86 1.526(6) . ?
C84 C87 1.527(6) . ?
B1 F2 1.337(3) . ?
B1 F3 1.360(3) . ?
B1 F1 1.377(3) . ?
B1 F4 1.386(3) . ?
B2 F6 1.335(3) . ?
B2 F7 1.360(3) . ?
B2 F5 1.377(3) . ?
B2 F8 1.385(3) . ?
B3 F10 1.336(3) . ?
B3 F11 1.359(3) . ?
B3 F9 1.376(3) . ?
B3 F12 1.385(3) . ?
B4 F14 1.337(3) . ?
B4 F15 1.361(3) . ?
B4 F13 1.376(3) . ?
B4 F16 1.387(3) . ?
C101 C102 1.357(6) . ?
C101 C103 1.366(6) 2_466 ?
C102 C103 1.367(6) . ?
C103 C101 1.366(6) 2_466 ?
