#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/80/4308007.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_4308007
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'
_chemical_formula_sum            'C24 H42 Hg Si2'
_chemical_formula_weight         587.35
_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                93.496(2)
_cell_angle_beta                 99.672(2)
_cell_angle_gamma                111.419(2)
_cell_formula_units_Z            3
_cell_length_a                   8.7264(13)
_cell_length_b                   11.3098(16)
_cell_length_c                   22.744(3)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      3.3
_cell_volume                     2041.6(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37050
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.749
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         11630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0240
_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)+(0.0212P)²+0.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                9795
_reflns_number_total             11630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624672si20061223_073514_2.cif
_cod_data_source_block           5-699
_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_database_code               4308007
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 0.0000 0.0000 0.0000 0.02552(4) Uani 1 2 d S . .
Hg2 Hg 0.714985(12) 0.033779(9) 0.330702(4) 0.02411(3) Uani 1 1 d . . .
Si1 Si 0.14225(11) 0.30339(7) -0.01107(4) 0.03824(19) Uani 1 1 d . . .
Si2 Si 0.57627(9) -0.19955(7) 0.41290(3) 0.02937(15) Uani 1 1 d . . .
Si3 Si 0.78819(13) 0.32516(8) 0.39075(4) 0.0438(2) Uani 1 1 d . . .
C1 C 0.1108(3) 0.1452(2) -0.05320(11) 0.0271(5) Uani 1 1 d . . .
C2 C 0.2629(3) 0.1242(2) -0.06461(13) 0.0321(6) Uani 1 1 d . . .
C3 C 0.2319(4) 0.0745(3) -0.12362(14) 0.0383(7) Uani 1 1 d . . .
C4 C 0.0648(4) 0.0599(3) -0.15277(12) 0.0357(6) Uani 1 1 d . . .
C5 C -0.0089(3) 0.1011(2) -0.11234(12) 0.0303(6) Uani 1 1 d . . .
C6 C 0.4223(4) 0.1544(4) -0.01881(18) 0.0558(9) Uani 1 1 d . . .
H6A H 0.4845 0.1043 -0.0317 0.084 Uiso 1 1 calc R . .
H6B H 0.3946 0.1327 0.0202 0.084 Uiso 1 1 calc R . .
H6C H 0.4917 0.2460 -0.0150 0.084 Uiso 1 1 calc R . .
C7 C 0.3487(5) 0.0374(4) -0.15586(19) 0.0634(11) Uani 1 1 d . . .
H7A H 0.4480 0.0426 -0.1266 0.095 Uiso 1 1 calc R . .
H7B H 0.3838 0.0960 -0.1854 0.095 Uiso 1 1 calc R . .
H7C H 0.2902 -0.0505 -0.1765 0.095 Uiso 1 1 calc R . .
C8 C -0.0114(5) 0.0044(3) -0.21769(14) 0.0612(10) Uani 1 1 d . . .
H8A H -0.1110 0.0243 -0.2308 0.092 Uiso 1 1 calc R . .
H8B H -0.0439 -0.0888 -0.2219 0.092 Uiso 1 1 calc R . .
H8C H 0.0711 0.0415 -0.2426 0.092 Uiso 1 1 calc R . .
C9 C -0.1831(4) 0.1023(4) -0.12458(16) 0.0541(9) Uani 1 1 d . . .
H9A H -0.2493 0.0445 -0.1615 0.081 Uiso 1 1 calc R . .
H9B H -0.1762 0.1895 -0.1294 0.081 Uiso 1 1 calc R . .
H9C H -0.2373 0.0736 -0.0908 0.081 Uiso 1 1 calc R . .
C10 C -0.0599(5) 0.3108(4) 0.0020(2) 0.0695(12) Uani 1 1 d . . .
H10A H -0.1365 0.2976 -0.0368 0.104 Uiso 1 1 calc R . .
H10B H -0.0379 0.3949 0.0235 0.104 Uiso 1 1 calc R . .
H10C H -0.1112 0.2437 0.0260 0.104 Uiso 1 1 calc R . .
C11 C 0.2779(6) 0.3311(4) 0.06618(17) 0.0761(13) Uani 1 1 d . . .
H11A H 0.2922 0.4140 0.0870 0.114 Uiso 1 1 calc R . .
H11B H 0.3881 0.3310 0.0625 0.114 Uiso 1 1 calc R . .
H11C H 0.2239 0.2627 0.0892 0.114 Uiso 1 1 calc R . .
C12 C 0.2454(6) 0.4316(3) -0.0555(2) 0.0722(13) Uani 1 1 d . . .
H12A H 0.1737 0.4174 -0.0954 0.108 Uiso 1 1 calc R . .
H12B H 0.3544 0.4297 -0.0597 0.108 Uiso 1 1 calc R . .
H12C H 0.2622 0.5152 -0.0347 0.108 Uiso 1 1 calc R . .
C13 C 0.6426(3) -0.1655(2) 0.33897(11) 0.0248(5) Uani 1 1 d . . .
C14 C 0.5089(3) -0.2368(3) 0.28447(12) 0.0301(5) Uani 1 1 d . . .
C15 C 0.5722(4) -0.3018(3) 0.24947(13) 0.0370(6) Uani 1 1 d . . .
C16 C 0.7447(4) -0.2782(3) 0.27688(13) 0.0337(6) Uani 1 1 d . . .
C17 C 0.7900(3) -0.1983(2) 0.32917(12) 0.0276(5) Uani 1 1 d . . .
C18 C 0.3347(4) -0.2368(3) 0.27283(15) 0.0462(8) Uani 1 1 d . . .
H18A H 0.2846 -0.2624 0.2298 0.069 Uiso 1 1 calc R . .
H18B H 0.3397 -0.1507 0.2850 0.069 Uiso 1 1 calc R . .
H18C H 0.2659 -0.2975 0.2961 0.069 Uiso 1 1 calc R . .
C19 C 0.4846(5) -0.3830(3) 0.18916(15) 0.0585(10) Uani 1 1 d . . .
H19A H 0.3712 -0.3827 0.1781 0.088 Uiso 1 1 calc R . .
H19B H 0.4769 -0.4711 0.1918 0.088 Uiso 1 1 calc R . .
H19C H 0.5488 -0.3478 0.1585 0.088 Uiso 1 1 calc R . .
C20 C 0.8524(4) -0.3325(3) 0.24807(16) 0.0513(9) Uani 1 1 d . . .
H20A H 0.9646 -0.3036 0.2739 0.077 Uiso 1 1 calc R . .
H20B H 0.8619 -0.3029 0.2087 0.077 Uiso 1 1 calc R . .
H20C H 0.8007 -0.4263 0.2428 0.077 Uiso 1 1 calc R . .
C21 C 0.9606(3) -0.1452(3) 0.37010(14) 0.0388(7) Uani 1 1 d . . .
H21A H 1.0472 -0.1344 0.3462 0.058 Uiso 1 1 calc R . .
H21B H 0.9673 -0.2047 0.3991 0.058 Uiso 1 1 calc R . .
H21C H 0.9786 -0.0621 0.3917 0.058 Uiso 1 1 calc R . .
C22 C 0.7510(4) -0.1214(4) 0.47925(14) 0.0575(10) Uani 1 1 d . . .
H22A H 0.7094 -0.1425 0.5162 0.086 Uiso 1 1 calc R . .
H22B H 0.7942 -0.0283 0.4794 0.086 Uiso 1 1 calc R . .
H22C H 0.8415 -0.1523 0.4771 0.086 Uiso 1 1 calc R . .
C23 C 0.4087(5) -0.1392(4) 0.42384(16) 0.0590(10) Uani 1 1 d . . .
H23A H 0.3777 -0.1586 0.4626 0.089 Uiso 1 1 calc R . .
H23B H 0.3097 -0.1811 0.3913 0.089 Uiso 1 1 calc R . .
H23C H 0.4509 -0.0463 0.4233 0.089 Uiso 1 1 calc R . .
C24 C 0.4940(6) -0.3762(3) 0.41325(19) 0.0711(12) Uani 1 1 d . . .
H24A H 0.4588 -0.3962 0.4514 0.107 Uiso 1 1 calc R . .
H24B H 0.5825 -0.4080 0.4088 0.107 Uiso 1 1 calc R . .
H24C H 0.3975 -0.4173 0.3798 0.107 Uiso 1 1 calc R . .
C25 C 0.7940(3) 0.2320(2) 0.32031(11) 0.0274(5) Uani 1 1 d . . .
C26 C 0.9640(4) 0.2735(3) 0.3061(2) 0.0561(10) Uani 1 1 d . . .
C27 C 0.9557(8) 0.3128(4) 0.2517(3) 0.0913(19) Uani 1 1 d . . .
C28 C 0.7862(8) 0.2958(4) 0.22629(17) 0.0819(17) Uani 1 1 d . . .
C29 C 0.6854(5) 0.2464(3) 0.26556(14) 0.0462(8) Uani 1 1 d . . .
C30 C 1.1166(5) 0.2702(4) 0.3477(3) 0.108(2) Uani 1 1 d . . .
H30A H 1.1988 0.2653 0.3240 0.162 Uiso 1 1 calc R . .
H30B H 1.0827 0.1950 0.3689 0.162 Uiso 1 1 calc R . .
H30C H 1.1673 0.3481 0.3769 0.162 Uiso 1 1 calc R . .
C31 C 1.1017(11) 0.3644(6) 0.2193(4) 0.215(5) Uani 1 1 d . . .
H31A H 1.2078 0.3814 0.2475 0.323 Uiso 1 1 calc R . .
H31B H 1.1030 0.4440 0.2042 0.323 Uiso 1 1 calc R . .
H31C H 1.0879 0.3009 0.1855 0.323 Uiso 1 1 calc R . .
C32 C 0.7290(12) 0.3227(6) 0.1632(2) 0.178(4) Uani 1 1 d . . .
H32A H 0.6144 0.3207 0.1587 0.267 Uiso 1 1 calc R . .
H32B H 0.7309 0.2572 0.1334 0.267 Uiso 1 1 calc R . .
H32C H 0.8049 0.4073 0.1570 0.267 Uiso 1 1 calc R . .
C33 C 0.5022(6) 0.2136(4) 0.2553(2) 0.0926(17) Uani 1 1 d . . .
H33A H 0.4510 0.1753 0.2134 0.139 Uiso 1 1 calc R . .
H33B H 0.4804 0.2915 0.2634 0.139 Uiso 1 1 calc R . .
H33C H 0.4535 0.1523 0.2822 0.139 Uiso 1 1 calc R . .
C34 C 0.5697(6) 0.2801(5) 0.4049(2) 0.0873(15) Uani 1 1 d . . .
H34A H 0.5730 0.3310 0.4419 0.131 Uiso 1 1 calc R . .
H34B H 0.5233 0.1889 0.4093 0.131 Uiso 1 1 calc R . .
H34C H 0.4986 0.2970 0.3710 0.131 Uiso 1 1 calc R . .
C35 C 0.9123(7) 0.2961(5) 0.45911(17) 0.0941(17) Uani 1 1 d . . .
H35A H 1.0286 0.3175 0.4544 0.141 Uiso 1 1 calc R . .
H35B H 0.8628 0.2057 0.4647 0.141 Uiso 1 1 calc R . .
H35C H 0.9110 0.3498 0.4943 0.141 Uiso 1 1 calc R . .
C36 C 0.8764(6) 0.4995(3) 0.38200(18) 0.0770(14) Uani 1 1 d . . .
H36A H 0.9908 0.5231 0.3748 0.115 Uiso 1 1 calc R . .
H36B H 0.8791 0.5506 0.4188 0.115 Uiso 1 1 calc R . .
H36C H 0.8054 0.5158 0.3479 0.115 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'
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 C1 180.00(14) 2 . ?
C25 Hg2 C13 177.71(9) . . ?
C12 Si1 C10 110.63(19) . . ?
C12 Si1 C1 107.77(15) . . ?
C10 Si1 C1 112.19(15) . . ?
C12 Si1 C11 109.8(2) . . ?
C10 Si1 C11 105.3(2) . . ?
C1 Si1 C11 111.24(17) . . ?
C24 Si2 C22 109.2(2) . . ?
C24 Si2 C23 109.1(2) . . ?
C22 Si2 C23 105.47(17) . . ?
C24 Si2 C13 107.99(15) . . ?
C22 Si2 C13 113.10(14) . . ?
C23 Si2 C13 111.89(14) . . ?
C35 Si3 C36 109.6(2) . . ?
C35 Si3 C34 105.5(2) . . ?
C36 Si3 C34 109.5(2) . . ?
C35 Si3 C25 112.19(18) . . ?
C36 Si3 C25 107.68(16) . . ?
C34 Si3 C25 112.45(18) . . ?
C5 C1 C2 104.1(2) . . ?
C5 C1 Si1 118.37(19) . . ?
C2 C1 Si1 117.89(18) . . ?
C5 C1 Hg1 102.82(16) . . ?
C2 C1 Hg1 104.80(17) . . ?
Si1 C1 Hg1 107.13(12) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 C6 126.6(3) . . ?
C1 C2 C6 125.4(3) . . ?
C2 C3 C4 109.8(2) . . ?
C2 C3 C7 127.3(3) . . ?
C4 C3 C7 122.9(3) . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 C8 127.2(3) . . ?
C3 C4 C8 123.6(3) . . ?
C4 C5 C1 108.9(2) . . ?
C4 C5 C9 126.1(3) . . ?
C1 C5 C9 125.0(2) . . ?
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 . . ?
C14 C13 C17 103.3(2) . . ?
C14 C13 Si2 114.42(18) . . ?
C17 C13 Si2 115.56(17) . . ?
C14 C13 Hg2 106.64(16) . . ?
C17 C13 Hg2 105.53(16) . . ?
Si2 C13 Hg2 110.58(11) . . ?
C15 C14 C18 127.0(3) . . ?
C15 C14 C13 108.5(2) . . ?
C18 C14 C13 124.5(2) . . ?
C14 C15 C16 110.0(2) . . ?
C14 C15 C19 127.1(3) . . ?
C16 C15 C19 122.8(3) . . ?
C17 C16 C15 109.2(2) . . ?
C17 C16 C20 127.7(3) . . ?
C15 C16 C20 123.0(3) . . ?
C16 C17 C21 126.3(2) . . ?
C16 C17 C13 109.0(2) . . ?
C21 C17 C13 124.7(2) . . ?
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 104.6(3) . . ?
C26 C25 Si3 113.0(2) . . ?
C29 C25 Si3 113.12(19) . . ?
C26 C25 Hg2 107.80(19) . . ?
C29 C25 Hg2 108.72(18) . . ?
Si3 C25 Hg2 109.40(12) . . ?
C27 C26 C25 108.3(4) . . ?
C27 C26 C30 127.7(4) . . ?
C25 C26 C30 124.0(4) . . ?
C26 C27 C28 110.0(3) . . ?
C26 C27 C31 126.1(7) . . ?
C28 C27 C31 123.8(6) . . ?
C29 C28 C27 109.7(4) . . ?
C29 C28 C32 126.0(6) . . ?
C27 C28 C32 124.2(6) . . ?
C28 C29 C33 125.9(4) . . ?
C28 C29 C25 107.3(4) . . ?
C33 C29 C25 126.8(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 2.138(2) 2 ?
Hg1 C1 2.138(2) . ?
Hg2 C25 2.133(2) . ?
Hg2 C13 2.137(2) . ?
Si1 C12 1.861(4) . ?
Si1 C10 1.867(4) . ?
Si1 C1 1.881(3) . ?
Si1 C11 1.884(4) . ?
Si2 C24 1.861(4) . ?
Si2 C22 1.861(3) . ?
Si2 C23 1.870(3) . ?
Si2 C13 1.885(3) . ?
Si3 C35 1.859(4) . ?
Si3 C36 1.873(4) . ?
Si3 C34 1.876(5) . ?
Si3 C25 1.881(3) . ?
C1 C5 1.488(4) . ?
C1 C2 1.492(4) . ?
C2 C3 1.366(4) . ?
C2 C6 1.503(4) . ?
C3 C4 1.442(4) . ?
C3 C7 1.509(4) . ?
C4 C5 1.357(4) . ?
C4 C8 1.506(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 . ?
C13 C14 1.501(3) . ?
C13 C17 1.508(3) . ?
C14 C15 1.361(4) . ?
C14 C18 1.498(4) . ?
C15 C16 1.448(4) . ?
C15 C19 1.514(4) . ?
C16 C17 1.356(4) . ?
C16 C20 1.506(4) . ?
C17 C21 1.502(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 1.482(4) . ?
C25 C29 1.489(4) . ?
C26 C27 1.340(6) . ?
C26 C30 1.513(6) . ?
C27 C28 1.431(7) . ?
C27 C31 1.526(6) . ?
C28 C29 1.360(6) . ?
C28 C32 1.523(6) . ?
C29 C33 1.476(6) . ?
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 -66.4(3) . . . . ?
C10 Si1 C1 C5 55.6(3) . . . . ?
C11 Si1 C1 C5 173.2(2) . . . . ?
C12 Si1 C1 C2 60.4(3) . . . . ?
C10 Si1 C1 C2 -177.6(2) . . . . ?
C11 Si1 C1 C2 -60.0(3) . . . . ?
C12 Si1 C1 Hg1 178.10(18) . . . . ?
C10 Si1 C1 Hg1 -59.9(2) . . . . ?
C11 Si1 C1 Hg1 57.74(19) . . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
Si1 C1 C2 C3 -133.1(2) . . . . ?
Hg1 C1 C2 C3 107.9(2) . . . . ?
C5 C1 C2 C6 179.6(3) . . . . ?
Si1 C1 C2 C6 46.2(3) . . . . ?
Hg1 C1 C2 C6 -72.8(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C6 C2 C3 C4 -179.7(3) . . . . ?
C1 C2 C3 C7 -179.9(3) . . . . ?
C6 C2 C3 C7 0.8(5) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C7 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 C8 -178.4(3) . . . . ?
C7 C3 C4 C8 1.1(4) . . . . ?
C3 C4 C5 C1 -0.3(3) . . . . ?
C8 C4 C5 C1 178.5(3) . . . . ?
C3 C4 C5 C9 179.9(3) . . . . ?
C8 C4 C5 C9 -1.3(5) . . . . ?
C2 C1 C5 C4 0.0(3) . . . . ?
Si1 C1 C5 C4 133.1(2) . . . . ?
Hg1 C1 C5 C4 -109.1(2) . . . . ?
C2 C1 C5 C9 179.8(3) . . . . ?
Si1 C1 C5 C9 -47.1(3) . . . . ?
Hg1 C1 C5 C9 70.7(3) . . . . ?
C24 Si2 C13 C14 53.7(2) . . . . ?
C22 Si2 C13 C14 174.7(2) . . . . ?
C23 Si2 C13 C14 -66.4(2) . . . . ?
C24 Si2 C13 C17 -66.1(2) . . . . ?
C22 Si2 C13 C17 54.9(2) . . . . ?
C23 Si2 C13 C17 173.8(2) . . . . ?
C24 Si2 C13 Hg2 174.09(18) . . . . ?
C22 Si2 C13 Hg2 -64.92(18) . . . . ?
C23 Si2 C13 Hg2 54.02(19) . . . . ?
C17 C13 C14 C15 0.7(3) . . . . ?
Si2 C13 C14 C15 -125.7(2) . . . . ?
Hg2 C13 C14 C15 111.7(2) . . . . ?
C17 C13 C14 C18 179.3(3) . . . . ?
Si2 C13 C14 C18 52.8(3) . . . . ?
Hg2 C13 C14 C18 -69.8(3) . . . . ?
C18 C14 C15 C16 -179.0(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C18 C14 C15 C19 3.7(5) . . . . ?
C13 C14 C15 C19 -177.8(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C19 C15 C16 C17 177.4(3) . . . . ?
C14 C15 C16 C20 -177.7(3) . . . . ?
C19 C15 C16 C20 -0.2(5) . . . . ?
C15 C16 C17 C21 -177.1(3) . . . . ?
C20 C16 C17 C21 0.4(5) . . . . ?
C15 C16 C17 C13 0.5(3) . . . . ?
C20 C16 C17 C13 178.0(3) . . . . ?
C14 C13 C17 C16 -0.7(3) . . . . ?
Si2 C13 C17 C16 125.0(2) . . . . ?
Hg2 C13 C17 C16 -112.5(2) . . . . ?
C14 C13 C17 C21 176.9(2) . . . . ?
Si2 C13 C17 C21 -57.3(3) . . . . ?
Hg2 C13 C17 C21 65.2(3) . . . . ?
C35 Si3 C25 C26 -65.7(3) . . . . ?
C36 Si3 C25 C26 55.0(3) . . . . ?
C34 Si3 C25 C26 175.7(3) . . . . ?
C35 Si3 C25 C29 175.8(3) . . . . ?
C36 Si3 C25 C29 -63.5(3) . . . . ?
C34 Si3 C25 C29 57.1(3) . . . . ?
C35 Si3 C25 Hg2 54.4(2) . . . . ?
C36 Si3 C25 Hg2 175.11(18) . . . . ?
C34 Si3 C25 Hg2 -64.2(2) . . . . ?
C29 C25 C26 C27 2.8(3) . . . . ?
Si3 C25 C26 C27 -120.6(3) . . . . ?
Hg2 C25 C26 C27 118.4(3) . . . . ?
C29 C25 C26 C30 -177.3(3) . . . . ?
Si3 C25 C26 C30 59.3(4) . . . . ?
Hg2 C25 C26 C30 -61.7(4) . . . . ?
C25 C26 C27 C28 -2.3(4) . . . . ?
C30 C26 C27 C28 177.8(4) . . . . ?
C25 C26 C27 C31 179.6(4) . . . . ?
C30 C26 C27 C31 -0.3(7) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C31 C27 C28 C29 178.9(4) . . . . ?
C26 C27 C28 C32 -176.0(4) . . . . ?
C31 C27 C28 C32 2.1(7) . . . . ?
C27 C28 C29 C33 -179.1(3) . . . . ?
C32 C28 C29 C33 -2.3(6) . . . . ?
C27 C28 C29 C25 1.1(4) . . . . ?
C32 C28 C29 C25 177.8(3) . . . . ?
C26 C25 C29 C28 -2.3(3) . . . . ?
Si3 C25 C29 C28 121.0(3) . . . . ?
Hg2 C25 C29 C28 -117.3(2) . . . . ?
C26 C25 C29 C33 177.8(3) . . . . ?
Si3 C25 C29 C33 -58.9(4) . . . . ?
Hg2 C25 C29 C33 62.8(4) . . . . ?
_cod_duplicate_entry 4308001
