#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/80/4308008.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_4308008
loop_
_publ_author_name
'Abdessamad Grirrane'
'Irene Resa'
'Diego del Río'
'Amor Rodríguez'
'Eleuterio Álvarez'
'Kurt Mereiter'
'Ernesto Carmona'
_publ_contact_author_address
;
 Prof. Dr. Ernesto Carmona
 Instituto de Investigaciones Quimicas - Departamento de Quimica Inorganica, 
 Consejo Superior de Investigaciones Cientificas - Universidad de Sevilla, 
 Avda. Americo Vespucio s/n, 41092, Sevilla, Spain
;
_publ_contact_author_email       guzman@us.es
_publ_contact_author_fax         '+34 954 460565'
_publ_contact_author_name        'Prof. Dr. Ernesto Carmona'
_publ_contact_author_phone       '+34 954 489558'
_publ_section_title
;
Solid-State Structures and Solution Studies of Novel Cyclopentadienyl
Mercury Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4667
_journal_page_last               4676
_journal_paper_doi               10.1021/ic0624672
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H42 Hg Si2, C12 H21 Cl Hg Si '
_chemical_formula_sum            'C36 H63 Cl Hg2 Si3'
_chemical_formula_weight         1016.76
_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                91.692(4)
_cell_angle_beta                 116.356(4)
_cell_angle_gamma                118.452(4)
_cell_formula_units_Z            2
_cell_length_a                   13.603(2)
_cell_length_b                   13.808(2)
_cell_length_c                   14.618(2)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.7
_cell_volume                     2059.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD 3-circle'
_diffrn_measurement_method       'omega and phi 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42868
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.620
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+1.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                9330
_reflns_number_total             11675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624672si20061223_073514_3.cif
_cod_data_source_block           7-695
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2059.4(6)
_cod_database_code               4308008
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 0.168363(11) 0.490385(9) 0.061875(9) 0.02671(4) Uani 1 1 d . . .
Si1 Si 0.25950(10) 0.41167(8) 0.27893(7) 0.0345(2) Uani 1 1 d . . .
Cl Cl 0.11727(9) 0.61074(8) -0.02904(8) 0.0478(2) Uani 1 1 d . . .
C1 C 0.2351(3) 0.3897(2) 0.1400(2) 0.0246(6) Uani 1 1 d . . .
C2 C 0.3582(3) 0.4272(3) 0.1382(2) 0.0283(6) Uani 1 1 d . . .
C3 C 0.3356(3) 0.3382(3) 0.0735(2) 0.0325(7) Uani 1 1 d . . .
C4 C 0.2025(3) 0.2405(3) 0.0290(2) 0.0337(7) Uani 1 1 d . . .
C5 C 0.1407(3) 0.2681(2) 0.0659(2) 0.0284(6) Uani 1 1 d . . .
C6 C 0.4846(3) 0.5446(3) 0.2009(3) 0.0504(9) Uani 1 1 d . . .
H6A H 0.5324 0.5633 0.1632 0.076 Uiso 1 1 calc R . .
H6B H 0.5384 0.5434 0.2724 0.076 Uiso 1 1 calc R . .
H6C H 0.4651 0.6032 0.2079 0.076 Uiso 1 1 calc R . .
C7 C 0.4297(4) 0.3379(4) 0.0460(3) 0.0557(11) Uani 1 1 d . . .
H7A H 0.5130 0.4134 0.0836 0.084 Uiso 1 1 calc R . .
H7B H 0.3926 0.3224 -0.0316 0.084 Uiso 1 1 calc R . .
H7C H 0.4448 0.2775 0.0680 0.084 Uiso 1 1 calc R . .
C8 C 0.1439(4) 0.1272(3) -0.0491(3) 0.0544(11) Uani 1 1 d . . .
H8A H 0.0525 0.0745 -0.0696 0.082 Uiso 1 1 calc R . .
H8B H 0.1936 0.0924 -0.0152 0.082 Uiso 1 1 calc R . .
H8C H 0.1476 0.1413 -0.1132 0.082 Uiso 1 1 calc R . .
C9 C 0.0020(3) 0.1907(3) 0.0396(3) 0.0464(9) Uani 1 1 d . . .
H9A H -0.0498 0.1310 -0.0294 0.070 Uiso 1 1 calc R . .
H9B H -0.0359 0.2368 0.0354 0.070 Uiso 1 1 calc R . .
H9C H 0.0012 0.1538 0.0958 0.070 Uiso 1 1 calc R . .
C10 C 0.1020(5) 0.3546(5) 0.2742(3) 0.0660(13) Uani 1 1 d . . .
H10A H 0.1190 0.3676 0.3474 0.099 Uiso 1 1 calc R . .
H10B H 0.0433 0.2715 0.2358 0.099 Uiso 1 1 calc R . .
H10C H 0.0608 0.3947 0.2368 0.099 Uiso 1 1 calc R . .
C11 C 0.3637(6) 0.5685(4) 0.3569(4) 0.0899(19) Uani 1 1 d . . .
H11A H 0.3743 0.5766 0.4281 0.135 Uiso 1 1 calc R . .
H11B H 0.3216 0.6077 0.3190 0.135 Uiso 1 1 calc R . .
H11C H 0.4499 0.6034 0.3646 0.135 Uiso 1 1 calc R . .
C12 C 0.3330(5) 0.3313(5) 0.3471(4) 0.0763(16) Uani 1 1 d . . .
H12A H 0.3468 0.3409 0.4194 0.115 Uiso 1 1 calc R . .
H12B H 0.4172 0.3616 0.3520 0.115 Uiso 1 1 calc R . .
H12C H 0.2737 0.2489 0.3059 0.115 Uiso 1 1 calc R . .
Hg2 Hg 0.802781(10) 0.147821(9) 0.458381(8) 0.02217(3) Uani 1 1 d . . .
Si2 Si 0.54335(8) 0.16000(7) 0.32006(6) 0.02543(16) Uani 1 1 d . . .
Si3 Si 1.00580(8) 0.32141(7) 0.70413(6) 0.02835(17) Uani 1 1 d . . .
C13 C 0.6370(3) 0.1006(2) 0.3046(2) 0.0211(5) Uani 1 1 d . . .
C14 C 0.5595(3) -0.0289(2) 0.2599(2) 0.0255(6) Uani 1 1 d . . .
C15 C 0.5664(3) -0.0565(3) 0.1744(2) 0.0312(6) Uani 1 1 d . . .
C16 C 0.6486(3) 0.0491(3) 0.1589(2) 0.0304(6) Uani 1 1 d . . .
C17 C 0.6900(3) 0.1412(3) 0.2336(2) 0.0262(6) Uani 1 1 d . . .
C18 C 0.4843(3) -0.1121(3) 0.3032(3) 0.0419(8) Uani 1 1 d . . .
H18A H 0.4758 -0.1858 0.2856 0.063 Uiso 1 1 calc R . .
H18B H 0.3970 -0.1251 0.2710 0.063 Uiso 1 1 calc R . .
H18C H 0.5312 -0.0797 0.3812 0.063 Uiso 1 1 calc R . .
C19 C 0.5030(4) -0.1763(3) 0.1049(3) 0.0539(10) Uani 1 1 d . . .
H19A H 0.4394 -0.2333 0.1208 0.081 Uiso 1 1 calc R . .
H19B H 0.5703 -0.1927 0.1196 0.081 Uiso 1 1 calc R . .
H19C H 0.4580 -0.1809 0.0292 0.081 Uiso 1 1 calc R . .
C20 C 0.6815(4) 0.0501(4) 0.0734(3) 0.0486(10) Uani 1 1 d . . .
H20A H 0.7367 0.1303 0.0771 0.073 Uiso 1 1 calc R . .
H20B H 0.6006 0.0092 0.0028 0.073 Uiso 1 1 calc R . .
H20C H 0.7287 0.0115 0.0845 0.073 Uiso 1 1 calc R . .
C21 C 0.7791(4) 0.2663(3) 0.2464(3) 0.0448(9) Uani 1 1 d . . .
H21A H 0.8372 0.2728 0.2212 0.067 Uiso 1 1 calc R . .
H21B H 0.8317 0.3118 0.3221 0.067 Uiso 1 1 calc R . .
H21C H 0.7263 0.2956 0.2040 0.067 Uiso 1 1 calc R . .
C22 C 0.6272(4) 0.3199(3) 0.3427(3) 0.0472(9) Uani 1 1 d . . .
H22A H 0.5748 0.3460 0.3502 0.071 Uiso 1 1 calc R . .
H22B H 0.6366 0.3376 0.2816 0.071 Uiso 1 1 calc R . .
H22C H 0.7140 0.3598 0.4083 0.071 Uiso 1 1 calc R . .
C23 C 0.5260(4) 0.1371(3) 0.4389(3) 0.0431(8) Uani 1 1 d . . .
H23A H 0.4773 0.1688 0.4447 0.065 Uiso 1 1 calc R . .
H23B H 0.6131 0.1765 0.5041 0.065 Uiso 1 1 calc R . .
H23C H 0.4785 0.0541 0.4303 0.065 Uiso 1 1 calc R . .
C24 C 0.3769(3) 0.0858(3) 0.1960(3) 0.0403(8) Uani 1 1 d . . .
H24A H 0.3278 0.1161 0.2033 0.060 Uiso 1 1 calc R . .
H24B H 0.3301 0.0024 0.1858 0.060 Uiso 1 1 calc R . .
H24C H 0.3857 0.1000 0.1340 0.060 Uiso 1 1 calc R . .
C25 C 0.9729(3) 0.1977(2) 0.6098(2) 0.0243(6) Uani 1 1 d . . .
C26 C 1.0830(3) 0.2315(2) 0.5911(2) 0.0261(6) Uani 1 1 d . . .
C27 C 1.1237(3) 0.1584(3) 0.6160(2) 0.0309(6) Uani 1 1 d . . .
C28 C 1.0428(3) 0.0718(3) 0.6493(2) 0.0312(7) Uani 1 1 d . . .
C29 C 0.9533(3) 0.0929(2) 0.6455(2) 0.0279(6) Uani 1 1 d . . .
C30 C 1.1408(3) 0.3335(3) 0.5537(3) 0.0395(8) Uani 1 1 d . . .
H30A H 1.1951 0.3269 0.5302 0.059 Uiso 1 1 calc R . .
H30B H 1.1949 0.4052 0.6129 0.059 Uiso 1 1 calc R . .
H30C H 1.0701 0.3346 0.4939 0.059 Uiso 1 1 calc R . .
C31 C 1.2304(3) 0.1574(3) 0.6083(3) 0.0455(9) Uani 1 1 d . . .
H31A H 1.2739 0.2236 0.5864 0.068 Uiso 1 1 calc R . .
H31B H 1.1919 0.0855 0.5552 0.068 Uiso 1 1 calc R . .
H31C H 1.2946 0.1624 0.6784 0.068 Uiso 1 1 calc R . .
C32 C 1.0573(4) -0.0260(3) 0.6789(3) 0.0477(9) Uani 1 1 d . . .
H32A H 1.0036 -0.0653 0.7097 0.072 Uiso 1 1 calc R . .
H32B H 1.1494 0.0047 0.7316 0.072 Uiso 1 1 calc R . .
H32C H 1.0283 -0.0810 0.6146 0.072 Uiso 1 1 calc R . .
C33 C 0.8469(3) 0.0194(3) 0.6664(3) 0.0430(8) Uani 1 1 d . . .
H33A H 0.8081 -0.0624 0.6335 0.065 Uiso 1 1 calc R . .
H33B H 0.7794 0.0371 0.6356 0.065 Uiso 1 1 calc R . .
H33C H 0.8836 0.0353 0.7440 0.065 Uiso 1 1 calc R . .
C34 C 0.8953(4) 0.2737(4) 0.7584(3) 0.0557(11) Uani 1 1 d . . .
H34A H 0.9173 0.3412 0.8064 0.084 Uiso 1 1 calc R . .
H34B H 0.9062 0.2202 0.7983 0.084 Uiso 1 1 calc R . .
H34C H 0.8041 0.2345 0.6990 0.084 Uiso 1 1 calc R . .
C35 C 0.9792(4) 0.4250(3) 0.6327(3) 0.0501(9) Uani 1 1 d . . .
H35A H 0.9967 0.4882 0.6825 0.075 Uiso 1 1 calc R . .
H35B H 0.8884 0.3843 0.5725 0.075 Uiso 1 1 calc R . .
H35C H 1.0387 0.4567 0.6056 0.075 Uiso 1 1 calc R . .
C36 C 1.1784(3) 0.3991(3) 0.8196(3) 0.0460(9) Uani 1 1 d . . .
H36A H 1.1957 0.4630 0.8685 0.069 Uiso 1 1 calc R . .
H36B H 1.2385 0.4298 0.7931 0.069 Uiso 1 1 calc R . .
H36C H 1.1916 0.3453 0.8579 0.069 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'
Si Si 0.0817 0.0704 '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'
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
C1 Hg1 Cl 172.33(8) . . ?
C12 Si1 C10 108.4(2) . . ?
C12 Si1 C11 111.8(3) . . ?
C10 Si1 C11 105.3(3) . . ?
C12 Si1 C1 107.49(18) . . ?
C10 Si1 C1 112.15(17) . . ?
C11 Si1 C1 111.67(19) . . ?
C5 C1 C2 103.5(2) . . ?
C5 C1 Si1 116.3(2) . . ?
C2 C1 Si1 114.8(2) . . ?
C5 C1 Hg1 106.70(18) . . ?
C2 C1 Hg1 104.50(18) . . ?
Si1 C1 Hg1 110.14(13) . . ?
C3 C2 C6 126.8(3) . . ?
C3 C2 C1 108.4(3) . . ?
C6 C2 C1 124.8(3) . . ?
C2 C3 C4 109.8(3) . . ?
C2 C3 C7 126.7(3) . . ?
C4 C3 C7 123.4(3) . . ?
C5 C4 C3 109.8(3) . . ?
C5 C4 C8 126.6(3) . . ?
C3 C4 C8 123.6(3) . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 C9 126.6(3) . . ?
C1 C5 C9 124.9(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 Hg2 C13 177.94(10) . . ?
C24 Si2 C23 109.30(16) . . ?
C24 Si2 C22 108.78(17) . . ?
C23 Si2 C22 105.31(18) . . ?
C24 Si2 C13 108.92(14) . . ?
C23 Si2 C13 111.58(14) . . ?
C22 Si2 C13 112.86(15) . . ?
C34 Si3 C36 108.17(18) . . ?
C34 Si3 C35 105.6(2) . . ?
C36 Si3 C35 109.56(18) . . ?
C34 Si3 C25 113.49(16) . . ?
C36 Si3 C25 109.26(15) . . ?
C35 Si3 C25 110.61(15) . . ?
C17 C13 C14 103.1(2) . . ?
C17 C13 Si2 116.84(19) . . ?
C14 C13 Si2 114.49(19) . . ?
C17 C13 Hg2 105.71(17) . . ?
C14 C13 Hg2 106.73(18) . . ?
Si2 C13 Hg2 109.14(12) . . ?
C15 C14 C13 108.9(3) . . ?
C15 C14 C18 126.5(3) . . ?
C13 C14 C18 124.6(3) . . ?
C14 C15 C16 109.3(3) . . ?
C14 C15 C19 127.1(3) . . ?
C16 C15 C19 123.6(3) . . ?
C17 C16 C15 109.1(3) . . ?
C17 C16 C20 127.4(3) . . ?
C15 C16 C20 123.5(3) . . ?
C16 C17 C13 109.5(3) . . ?
C16 C17 C21 125.8(3) . . ?
C13 C17 C21 124.7(3) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 103.5(2) . . ?
C26 C25 Si3 112.70(19) . . ?
C29 C25 Si3 116.2(2) . . ?
C26 C25 Hg2 107.47(18) . . ?
C29 C25 Hg2 108.83(18) . . ?
Si3 C25 Hg2 107.76(13) . . ?
C27 C26 C25 109.3(3) . . ?
C27 C26 C30 126.1(3) . . ?
C25 C26 C30 124.7(3) . . ?
C26 C27 C28 109.0(3) . . ?
C26 C27 C31 128.3(3) . . ?
C28 C27 C31 122.6(3) . . ?
C29 C28 C27 109.2(3) . . ?
C29 C28 C32 127.2(3) . . ?
C27 C28 C32 123.6(3) . . ?
C28 C29 C33 125.8(3) . . ?
C28 C29 C25 108.9(3) . . ?
C33 C29 C25 125.2(3) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 C1 2.106(3) . ?
Hg1 Cl 2.3285(8) . ?
Si1 C12 1.861(4) . ?
Si1 C10 1.864(4) . ?
Si1 C11 1.869(5) . ?
Si1 C1 1.896(3) . ?
C1 C5 1.498(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.346(4) . ?
C2 C6 1.511(5) . ?
C3 C4 1.448(5) . ?
C3 C7 1.505(5) . ?
C4 C5 1.355(5) . ?
C4 C8 1.512(4) . ?
C5 C9 1.504(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Hg2 C25 2.138(3) . ?
Hg2 C13 2.140(3) . ?
Si2 C24 1.870(3) . ?
Si2 C23 1.871(3) . ?
Si2 C22 1.873(4) . ?
Si2 C13 1.893(3) . ?
Si3 C34 1.862(4) . ?
Si3 C36 1.868(3) . ?
Si3 C35 1.874(4) . ?
Si3 C25 1.898(3) . ?
C13 C17 1.492(4) . ?
C13 C14 1.503(4) . ?
C14 C15 1.351(4) . ?
C14 C18 1.505(4) . ?
C15 C16 1.456(5) . ?
C15 C19 1.508(4) . ?
C16 C17 1.348(4) . ?
C16 C20 1.501(4) . ?
C17 C21 1.508(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.496(4) . ?
C25 C29 1.497(4) . ?
C26 C27 1.354(4) . ?
C26 C30 1.507(4) . ?
C27 C28 1.461(5) . ?
C27 C31 1.511(4) . ?
C28 C29 1.359(4) . ?
C28 C32 1.503(4) . ?
C29 C33 1.493(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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
C12 Si1 C1 C5 63.7(3) . . . . ?
C10 Si1 C1 C5 -55.3(3) . . . . ?
C11 Si1 C1 C5 -173.3(3) . . . . ?
C12 Si1 C1 C2 -57.2(3) . . . . ?
C10 Si1 C1 C2 -176.2(2) . . . . ?
C11 Si1 C1 C2 65.8(3) . . . . ?
C12 Si1 C1 Hg1 -174.8(2) . . . . ?
C10 Si1 C1 Hg1 66.2(2) . . . . ?
C11 Si1 C1 Hg1 -51.8(3) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
Si1 C1 C2 C3 126.9(2) . . . . ?
Hg1 C1 C2 C3 -112.4(2) . . . . ?
C5 C1 C2 C6 -179.8(3) . . . . ?
Si1 C1 C2 C6 -52.1(4) . . . . ?
Hg1 C1 C2 C6 68.7(3) . . . . ?
C6 C2 C3 C4 179.5(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C6 C2 C3 C7 -2.7(5) . . . . ?
C1 C2 C3 C7 178.4(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C7 C3 C4 C5 -178.0(3) . . . . ?
C2 C3 C4 C8 178.5(3) . . . . ?
C7 C3 C4 C8 0.6(5) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C8 C4 C5 C1 -179.0(3) . . . . ?
C3 C4 C5 C9 -179.6(3) . . . . ?
C8 C4 C5 C9 2.0(5) . . . . ?
C2 C1 C5 C4 0.8(3) . . . . ?
Si1 C1 C5 C4 -126.0(2) . . . . ?
Hg1 C1 C5 C4 110.7(2) . . . . ?
C2 C1 C5 C9 179.9(3) . . . . ?
Si1 C1 C5 C9 53.1(4) . . . . ?
Hg1 C1 C5 C9 -70.2(3) . . . . ?
C24 Si2 C13 C17 75.9(2) . . . . ?
C23 Si2 C13 C17 -163.4(2) . . . . ?
C22 Si2 C13 C17 -45.0(3) . . . . ?
C24 Si2 C13 C14 -44.8(2) . . . . ?
C23 Si2 C13 C14 75.9(2) . . . . ?
C22 Si2 C13 C14 -165.7(2) . . . . ?
C24 Si2 C13 Hg2 -164.33(14) . . . . ?
C23 Si2 C13 Hg2 -43.59(19) . . . . ?
C22 Si2 C13 Hg2 74.76(18) . . . . ?
C17 C13 C14 C15 -1.1(3) . . . . ?
Si2 C13 C14 C15 126.9(2) . . . . ?
Hg2 C13 C14 C15 -112.2(2) . . . . ?
C17 C13 C14 C18 -179.6(3) . . . . ?
Si2 C13 C14 C18 -51.6(3) . . . . ?
Hg2 C13 C14 C18 69.3(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C18 C14 C15 C16 179.8(3) . . . . ?
C13 C14 C15 C19 -179.8(3) . . . . ?
C18 C14 C15 C19 -1.3(5) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C19 C15 C16 C17 -180.0(3) . . . . ?
C14 C15 C16 C20 177.6(3) . . . . ?
C19 C15 C16 C20 -1.4(5) . . . . ?
C15 C16 C17 C13 0.3(3) . . . . ?
C20 C16 C17 C13 -178.2(3) . . . . ?
C15 C16 C17 C21 178.9(3) . . . . ?
C20 C16 C17 C21 0.3(5) . . . . ?
C14 C13 C17 C16 0.4(3) . . . . ?
Si2 C13 C17 C16 -126.1(2) . . . . ?
Hg2 C13 C17 C16 112.3(2) . . . . ?
C14 C13 C17 C21 -178.1(3) . . . . ?
Si2 C13 C17 C21 55.3(4) . . . . ?
Hg2 C13 C17 C21 -66.3(3) . . . . ?
C34 Si3 C25 C26 -164.1(2) . . . . ?
C36 Si3 C25 C26 -43.3(2) . . . . ?
C35 Si3 C25 C26 77.4(2) . . . . ?
C34 Si3 C25 C29 -44.9(3) . . . . ?
C36 Si3 C25 C29 75.9(2) . . . . ?
C35 Si3 C25 C29 -163.4(2) . . . . ?
C34 Si3 C25 Hg2 77.5(2) . . . . ?
C36 Si3 C25 Hg2 -161.71(15) . . . . ?
C35 Si3 C25 Hg2 -41.0(2) . . . . ?
C29 C25 C26 C27 -1.7(3) . . . . ?
Si3 C25 C26 C27 124.6(2) . . . . ?
Hg2 C25 C26 C27 -116.8(2) . . . . ?
C29 C25 C26 C30 -180.0(3) . . . . ?
Si3 C25 C26 C30 -53.6(3) . . . . ?
Hg2 C25 C26 C30 64.9(3) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C30 C26 C27 C28 179.6(3) . . . . ?
C25 C26 C27 C31 179.0(3) . . . . ?
C30 C26 C27 C31 -2.8(5) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C31 C27 C28 C29 -178.2(3) . . . . ?
C26 C27 C28 C32 177.7(3) . . . . ?
C31 C27 C28 C32 -0.1(4) . . . . ?
C27 C28 C29 C33 175.7(3) . . . . ?
C32 C28 C29 C33 -2.4(5) . . . . ?
C27 C28 C29 C25 -0.7(3) . . . . ?
C32 C28 C29 C25 -178.7(3) . . . . ?
C26 C25 C29 C28 1.4(3) . . . . ?
Si3 C25 C29 C28 -122.7(2) . . . . ?
Hg2 C25 C29 C28 115.5(2) . . . . ?
C26 C25 C29 C33 -174.9(3) . . . . ?
Si3 C25 C29 C33 61.0(3) . . . . ?
Hg2 C25 C29 C33 -60.8(3) . . . . ?
_cod_duplicate_entry 4308003
