#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:51:10 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568210.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_1568210
loop_
_publ_author_name
'Rupf, Susanne Margot'
'Moshtaha, Amina Leoni'
'Malischewski, Moritz'
_publ_section_title
;
 A decacationic ferrocene-based metallostar.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1132
_journal_page_last               1137
_journal_paper_doi               10.1039/d2sc06151a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C50 H78 Fe Hg10 S10, 8(F6 Sb), 20(C2 H3 N), 1[Sb2F16N4C8H12]'
_chemical_formula_sum            'C98 H150 F60 Fe Hg10 N24 S10 Sb10'
_chemical_formula_weight         6404.26
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.377(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7149(8)
_cell_length_b                   36.9102(16)
_cell_length_c                   32.7166(14)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.17
_cell_volume                     22533.8(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            325039
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.164
_diffrn_reflns_theta_max         25.164
_diffrn_reflns_theta_min         1.983
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.197
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.5651.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       block
_exptl_crystal_F_000             11768
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN at -30°C'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         20131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+442.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18394
_reflns_number_total             20131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06151a2.cif
_cod_data_source_block           c2_c_final
_cod_depositor_comments
'Adding full bibliography for 1568209--1568211.cif.'
_cod_database_code               1568210
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.173
_shelx_estimated_absorpt_t_min   0.105
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Sb10, Sb5}
{Sb3, Sb1}
{F31, F10}
3. Uiso/Uaniso restraints and constraints
Uanis(F30) = Uanis(F15) = Uanis(F33) = Uanis(F13) = Uanis(F11) = Uanis(F32) =
Uanis(F12) = Uanis(F34) = Uanis(F14) = Uanis(F35) = Uanis(F31) = Uanis(F10)
Uanis(C51) = Uanis(C52) = Uanis(C54) = Uanis(C53) = Uanis(C50)
Uanis(C23) = Uanis(C22)
Uanis(F73) = Uanis(F70)
Uanis(F61) = Uanis(F62) = Uanis(F64) = Uanis(F63) = Uanis(F60) = Uanis(F91) =
Uanis(F90) = Uanis(F95) = Uanis(F94) = Uanis(F93) = Uanis(F92)
Uanis(F85) = Uanis(F82) = Uanis(F80) = Uanis(F81) = Uanis(F83) = Uanis(F40) =
Uanis(F42) = Uanis(F41) = Uanis(F84) = Uanis(F43)
Uanis(F105) = Uanis(F104) = Uanis(F103) = Uanis(F102) = Uanis(F100) =
Uanis(F101)
Uanis(Sb10) = Uanis(Sb5)
Uanis(C21) = Uanis(C22) = Uanis(C23)
Uanis(Sb3) = Uanis(Sb1)
Uanis(F31) = Uanis(F10)
4. Others
 Fixed Sof: Sb1(0.5) F10(0.5) H55A(0.5) H55B(0.5) H55C(0.5) H55D(0.5)
 H50C(0.5) H50D(0.5) H50A(0.5) H50B(0.5) F21(0.5) F23(0.5) H24A(0.5) H24B(0.5)
 C302(0.5) H30C(0.5) H30D(0.5) H30E(0.5) C22(0.5) H22A(0.5) H22B(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) Sb2(0.5) F25(0.5) C51(0.5) H51A(0.5) H51B(0.5) Sb3(0.5)
 F30(0.5) F14(0.5) F34(0.5) F15(0.5) F33(0.5) F13(0.5) F11(0.5) F31(0.5)
 F74(0.5) F40(0.5) Sb4(0.5) Sb5(0.25) Sb6(0.25) F62(0.25) F64(0.25) F32(0.5)
 C301(0.5) H30F(0.5) H30G(0.5) H30H(0.5) F35(0.5) F12(0.5) C54(0.5) H54A(0.5)
 H54B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C23(0.5) H23A(0.5) H23B(0.5) F90(0.25)
 F61(0.25) F95(0.25) F94(0.25) F63(0.25) F22(0.5) F24(0.5) F70(0.5) F71(0.5)
 F72(0.5) F75(0.5) Sb7(0.5) Sb8(0.5) F85(0.5) F80(0.5) F81(0.5) F82(0.5)
 F42(0.5) F41(0.5) F73(0.5) F103(0.5) F101(0.5) F105(0.5) F60(0.25) F93(0.25)
 F91(0.5) F92(0.25) Sb9(0.25) F43(0.5) F102(0.5) F104(0.5) F100(0.5) Sb10(0.25)
 H21C(0.5) H21D(0.5) H21A(0.5) H21B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C55(H55A,H55B), C55(H55C,H55D), C50(H50C,H50D), C50(H50A,
 H50B), C30(H30A,H30B), C24(H24A,H24B), C20(H20A,H20B), C13(H13A,H13B),
 C12(H12A,H12B), C11(H11A,H11B), C42(H42A,H42B), C41(H41A,H41B), C40(H40A,H40B),
  C33(H33A,H33B), C32(H32A,H32B), C43(H43A,H43B), C31(H31A,H31B), C22(H22A,
 H22B), C53(H53A,H53B), C51(H51A,H51B), C54(H54A,H54B), C52(H52A,H52B),
 C23(H23A,H23B), C21(H21C,H21D), C21(H21A,H21B)
5.b Idealised Me refined as rotating group:
 C101(H10C,H10D,H10E), C601(H60A,H60B,H60C), C501(H50E,H50F,H50G), C302(H30C,
 H30D,H30E), C401(H40C,H40D,H40E), C701(H70A,H70B,H70C), C801(H80A,H80B,H80C),
 C201(H20C,H20D,H20E), C900(H90A,H90B,H90C), C111(H11C,H11D,H11E), C301(H30F,
 H30G,H30H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.65805(2) 0.78443(2) 0.59120(2) 0.02751(7) Uani 1 1 d . . . . .
Hg5 Hg 0.69803(2) 0.68355(2) 0.58151(2) 0.02730(7) Uani 1 1 d . . . . .
Hg2 Hg 0.81662(2) 0.83691(2) 0.55062(2) 0.02932(7) Uani 1 1 d . . . . .
Sb1 Sb 1.24689(4) 0.64859(3) 0.55552(3) 0.0847(3) Uani 0.5 1 d . . P A 2
Fe08 Fe 0.750000 0.750000 0.500000 0.0195(2) Uani 1 2 d S . P . .
S1 S 0.56024(11) 0.80661(6) 0.62771(6) 0.0404(4) Uani 1 1 d . . . . .
S5 S 0.63676(12) 0.63360(6) 0.61035(7) 0.0428(5) Uani 1 1 d . . . . .
S2 S 0.84654(14) 0.89962(6) 0.55978(7) 0.0496(5) Uani 1 1 d . . . . .
C5 C 0.7541(3) 0.72495(19) 0.55678(19) 0.0260(14) Uani 1 1 d . . . . .
C1 C 0.7401(4) 0.76313(18) 0.56067(19) 0.0253(14) Uani 1 1 d . . . . .
C2 C 0.7981(4) 0.78186(17) 0.5454(2) 0.0245(13) Uani 1 1 d . . . . .
F84 F 1.4049(5) 0.8219(3) 0.6680(3) 0.1131(14) Uani 1 1 d . . . . .
F10 F 1.1590(5) 0.6712(3) 0.5519(4) 0.139(2) Uani 0.5 1 d . . P A 2
C10 C 0.5599(5) 0.7785(3) 0.6734(3) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.510434 0.774427 0.681144 0.065 Uiso 1 1 calc R U . . .
H10B H 0.582853 0.754797 0.669126 0.065 Uiso 1 1 calc R U . . .
F20 F 0.500000 0.6475(3) 0.750000 0.106(4) Uani 1 2 d S T P . .
C55 C 0.7066(7) 0.6041(3) 0.6344(3) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.690486 0.578512 0.634833 0.087 Uiso 0.5 1 calc R U P B 1
H55B H 0.751327 0.605586 0.620184 0.087 Uiso 0.5 1 calc R U P B 1
H55C H 0.701248 0.579141 0.623344 0.087 Uiso 0.5 1 calc R U P C 2
H55D H 0.754651 0.613204 0.628949 0.087 Uiso 0.5 1 calc R U P C 2
C50 C 0.6063(6) 0.6489(3) 0.6587(3) 0.067(2) Uani 1 1 d . . . . .
H50C H 0.606718 0.675671 0.660374 0.080 Uiso 0.5 1 calc R U P D 2
H50D H 0.557211 0.640079 0.662278 0.080 Uiso 0.5 1 calc R U P D 2
H50A H 0.627570 0.672752 0.666258 0.080 Uiso 0.5 1 calc R U P E 1
H50B H 0.553464 0.651261 0.656662 0.080 Uiso 0.5 1 calc R U P E 1
F21 F 0.4988(10) 0.6996(5) 0.6998(5) 0.076(4) Uani 0.5 1 d . . P F -1
F23 F 0.6149(9) 0.6893(6) 0.7493(6) 0.098(6) Uani 0.5 1 d . . P F -1
Hg3 Hg 0.94985(2) 0.76712(2) 0.51543(2) 0.02799(7) Uani 1 1 d . . . . .
Hg4 Hg 0.87352(2) 0.67246(2) 0.53367(2) 0.02720(7) Uani 1 1 d . . . . .
S3 S 1.06812(10) 0.78444(6) 0.49972(7) 0.0425(5) Uani 1 1 d . . . . .
S4 S 0.93548(12) 0.61580(6) 0.52869(7) 0.0423(5) Uani 1 1 d . . . . .
C4 C 0.8207(3) 0.72081(18) 0.5389(2) 0.0232(13) Uani 1 1 d . . . . .
N1 N 0.9836(4) 0.69670(19) 0.4765(2) 0.0423(16) Uani 1 1 d . . . . .
N2 N 0.6670(4) 0.8609(2) 0.5614(2) 0.0455(17) Uani 1 1 d . . . . .
N3 N 0.5597(4) 0.7201(2) 0.5879(2) 0.0439(16) Uani 1 1 d . . . . .
C30 C 1.0991(5) 0.8161(3) 0.5403(3) 0.053(2) Uani 1 1 d . . . . .
H30A H 1.128609 0.835573 0.529305 0.063 Uiso 1 1 calc R U . . .
H30B H 1.057944 0.827292 0.552882 0.063 Uiso 1 1 calc R U . . .
N4 N 0.7504(4) 0.6211(2) 0.5323(2) 0.0434(16) Uani 1 1 d . . . . .
N5 N 0.9308(4) 0.8465(2) 0.4922(2) 0.0475(17) Uani 1 1 d . . . . .
C3 C 0.8488(4) 0.75633(19) 0.5317(2) 0.0269(14) Uani 1 1 d . . . . .
C24 C 0.9396(6) 0.9003(3) 0.5811(4) 0.067(3) Uani 1 1 d . . . . .
H24A H 0.966439 0.878469 0.573768 0.080 Uiso 0.5 1 calc R U P G 2
H24B H 0.965383 0.922391 0.573239 0.080 Uiso 0.5 1 calc R U P G 2
C20 C 0.8113(7) 0.9143(3) 0.6071(4) 0.087(4) Uani 1 1 d . . . . .
H20A H 0.778725 0.935226 0.602136 0.104 Uiso 1 1 calc R U . . .
H20B H 0.784554 0.894403 0.619349 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5923(6) 0.8471(3) 0.6556(3) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.642235 0.852787 0.649792 0.071 Uiso 1 1 calc R U . . .
H13B H 0.561575 0.868264 0.647884 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5880(9) 0.8378(4) 0.6993(3) 0.094(5) Uani 1 1 d . . . . .
H12A H 0.622811 0.852688 0.716368 0.112 Uiso 1 1 calc R U . . .
H12B H 0.539399 0.843401 0.707579 0.112 Uiso 1 1 calc R U . . .
C11 C 0.6031(9) 0.8005(4) 0.7062(3) 0.089(4) Uani 1 1 d . . . . .
H11A H 0.589823 0.793314 0.733774 0.107 Uiso 1 1 calc R U . . .
H11B H 0.654947 0.795874 0.704671 0.107 Uiso 1 1 calc R U . . .
N6 N 0.8482(5) 0.6609(2) 0.6244(3) 0.062(2) Uani 1 1 d . . . . .
C100 C 1.0291(4) 0.6809(2) 0.4634(3) 0.0404(18) Uani 1 1 d . . . . .
C600 C 0.8741(6) 0.6604(3) 0.6570(4) 0.062(3) Uani 1 1 d . . . . .
C101 C 1.0860(6) 0.6598(3) 0.4472(4) 0.064(3) Uani 1 1 d . . . . .
H10C H 1.068924 0.635077 0.441404 0.095 Uiso 1 1 calc R U . . .
H10D H 1.127385 0.659026 0.467425 0.095 Uiso 1 1 calc R U . . .
H10E H 1.099975 0.671013 0.421896 0.095 Uiso 1 1 calc R U . . .
C500 C 0.9674(5) 0.8673(3) 0.4817(3) 0.052(2) Uani 1 1 d . . . . .
C601 C 0.9072(9) 0.6579(6) 0.6985(5) 0.130(7) Uani 1 1 d . . . . .
H60A H 0.875894 0.669229 0.717487 0.195 Uiso 1 1 calc R U . . .
H60B H 0.953512 0.670362 0.700111 0.195 Uiso 1 1 calc R U . . .
H60C H 0.914456 0.632335 0.705886 0.195 Uiso 1 1 calc R U . . .
C400 C 0.7383(6) 0.5918(3) 0.5342(3) 0.065(3) Uani 1 1 d . . . . .
C501 C 1.0157(9) 0.8944(5) 0.4694(6) 0.125(7) Uani 1 1 d . . . . .
H50E H 1.029824 0.888801 0.441869 0.188 Uiso 1 1 calc R U . . .
H50F H 1.058345 0.894884 0.488732 0.188 Uiso 1 1 calc R U . . .
H50G H 0.992036 0.918071 0.469163 0.188 Uiso 1 1 calc R U . . .
C302 C 0.4481(12) 0.6812(7) 0.5988(8) 0.069(7) Uani 0.5 1 d . . P H 1
H30C H 0.452388 0.662455 0.577949 0.104 Uiso 0.5 1 calc R U P H 1
H30D H 0.401306 0.693082 0.594423 0.104 Uiso 0.5 1 calc R U P H 1
H30E H 0.452572 0.670123 0.626101 0.104 Uiso 0.5 1 calc R U P H 1
C401 C 0.7158(14) 0.5541(4) 0.5377(6) 0.171(12) Uani 1 1 d . . . . .
H40C H 0.728440 0.545455 0.565676 0.256 Uiso 1 1 calc R U . . .
H40D H 0.740076 0.539191 0.518240 0.256 Uiso 1 1 calc R U . . .
H40E H 0.663838 0.552388 0.531650 0.256 Uiso 1 1 calc R U . . .
C701 C 0.8900(5) 0.7579(3) 0.6376(3) 0.050(2) Uani 1 1 d . . . . .
H70A H 0.838661 0.760664 0.629786 0.075 Uiso 1 1 calc R U . . .
H70B H 0.898346 0.759086 0.667472 0.075 Uiso 1 1 calc R U . . .
H70C H 0.906333 0.734380 0.627882 0.075 Uiso 1 1 calc R U . . .
N7 N 0.9592(4) 0.8104(2) 0.6024(2) 0.0511(19) Uani 1 1 d . . . . .
C800 C 0.7916(6) 0.8369(3) 0.6788(3) 0.061(3) Uani 1 1 d . . . . .
C700 C 0.9304(5) 0.7875(2) 0.6186(3) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.9824(6) 0.5822(3) 0.5978(4) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.972948 0.577869 0.626755 0.083 Uiso 1 1 calc R U . . .
H42B H 1.006936 0.560607 0.587577 0.083 Uiso 1 1 calc R U . . .
N8 N 0.7740(5) 0.8279(2) 0.6468(3) 0.064(2) Uani 1 1 d . . . . .
C41 C 1.0272(6) 0.6140(3) 0.5947(4) 0.070(3) Uani 1 1 d . . . . .
H41A H 1.076636 0.608605 0.606018 0.084 Uiso 1 1 calc R U . . .
H41B H 1.008319 0.634150 0.610708 0.084 Uiso 1 1 calc R U . . .
C801 C 0.8166(7) 0.8492(4) 0.7201(3) 0.082(4) Uani 1 1 d . . . . .
H80A H 0.869069 0.848421 0.723256 0.123 Uiso 1 1 calc R U . . .
H80B H 0.797037 0.833374 0.740522 0.123 Uiso 1 1 calc R U . . .
H80C H 0.800364 0.874143 0.724128 0.123 Uiso 1 1 calc R U . . .
C40 C 1.0273(5) 0.6247(3) 0.5496(3) 0.055(2) Uani 1 1 d . . . . .
H40A H 1.062000 0.609885 0.535518 0.066 Uiso 1 1 calc R U . . .
H40B H 1.039593 0.650612 0.546840 0.066 Uiso 1 1 calc R U . . .
C33 C 1.1301(5) 0.7483(3) 0.5171(4) 0.061(3) Uani 1 1 d . . . . .
H33A H 1.104174 0.727985 0.529125 0.074 Uiso 1 1 calc R U . . .
H33B H 1.156331 0.738950 0.494167 0.074 Uiso 1 1 calc R U . . .
C32 C 1.1809(6) 0.7660(3) 0.5491(5) 0.082(4) Uani 1 1 d . . . . .
H32A H 1.200341 0.747630 0.569025 0.099 Uiso 1 1 calc R U . . .
H32B H 1.221450 0.777078 0.535925 0.099 Uiso 1 1 calc R U . . .
C43 C 0.9123(5) 0.5885(2) 0.5722(3) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.877807 0.601583 0.588392 0.065 Uiso 1 1 calc R U . . .
H43B H 0.890689 0.565222 0.562814 0.065 Uiso 1 1 calc R U . . .
C31 C 1.1420(7) 0.7940(3) 0.5704(4) 0.079(4) Uani 1 1 d . . . . .
H31A H 1.176547 0.809633 0.586686 0.094 Uiso 1 1 calc R U . . .
H31B H 1.110237 0.782446 0.589477 0.094 Uiso 1 1 calc R U . . .
C22 C 0.922(2) 0.9007(15) 0.6319(12) 0.117(6) Uani 0.5 1 d . . P I 2
H22A H 0.904811 0.876635 0.640442 0.140 Uiso 0.5 1 calc R U P I 2
H22B H 0.965050 0.907362 0.649606 0.140 Uiso 0.5 1 calc R U P I 2
C201 C 0.6067(10) 0.9211(4) 0.5785(4) 0.122(7) Uani 1 1 d . . . . .
H20C H 0.559567 0.923217 0.563467 0.184 Uiso 1 1 calc R U . . .
H20D H 0.637398 0.941073 0.570898 0.184 Uiso 1 1 calc R U . . .
H20E H 0.601119 0.921977 0.608048 0.184 Uiso 1 1 calc R U . . .
C200 C 0.6391(6) 0.8870(3) 0.5685(3) 0.055(2) Uani 1 1 d . . . . .
C53 C 0.7174(13) 0.6217(7) 0.6824(7) 0.067(2) Uani 0.5 1 d . . P J 1
H53A H 0.747213 0.606106 0.701512 0.080 Uiso 0.5 1 calc R U P J 1
H53B H 0.736814 0.646630 0.682708 0.080 Uiso 0.5 1 calc R U P J 1
Sb2 Sb 0.51736(8) 0.69669(4) 0.75711(5) 0.0582(4) Uani 0.5 1 d . . P F -1
F25 F 0.5291(10) 0.7462(4) 0.7580(6) 0.113(9) Uani 0.5 1 d . . P F -1
N9 N 0.7137(5) 0.7264(3) 0.6628(3) 0.059(2) Uani 1 1 d . . . . .
C51 C 0.6623(14) 0.6318(7) 0.6922(7) 0.067(2) Uani 0.5 1 d . . P J 2
H51A H 0.696783 0.650649 0.702373 0.080 Uiso 0.5 1 calc R U P J 2
H51B H 0.636661 0.623104 0.715694 0.080 Uiso 0.5 1 calc R U P J 2
N10 N 1.0098(4) 0.7127(2) 0.5844(3) 0.061(2) Uani 1 1 d . . . . .
C901 C 0.7305(5) 0.7297(3) 0.6956(3) 0.058(2) Uani 1 1 d . . . . .
C900 C 0.7526(8) 0.7337(5) 0.7404(4) 0.114(6) Uani 1 1 d . . . . .
H90A H 0.758701 0.759477 0.747034 0.170 Uiso 1 1 calc R U . . .
H90B H 0.797916 0.720955 0.746839 0.170 Uiso 1 1 calc R U . . .
H90C H 0.715485 0.723393 0.756456 0.170 Uiso 1 1 calc R U . . .
Sb3 Sb 1.24689(4) 0.64859(3) 0.55552(3) 0.0847(3) Uani 0.5 1 d . . P K 1
C111 C 1.1067(8) 0.7022(4) 0.6440(5) 0.098(5) Uani 1 1 d . . . . .
H11C H 1.094310 0.681042 0.660119 0.147 Uiso 1 1 calc R U . . .
H11D H 1.110613 0.723602 0.661698 0.147 Uiso 1 1 calc R U . . .
H11E H 1.152622 0.697905 0.632258 0.147 Uiso 1 1 calc R U . . .
C110 C 1.0514(5) 0.7081(3) 0.6112(3) 0.060(3) Uani 1 1 d . . . . .
F30 F 1.2042(10) 0.6215(6) 0.6009(9) 0.139(2) Uani 0.5 1 d . . P K 1
F14 F 1.2208(10) 0.6228(6) 0.5181(9) 0.139(2) Uani 0.5 1 d . . P A 2
F34 F 1.2490(9) 0.6504(6) 0.4936(8) 0.139(2) Uani 0.5 1 d . . P K 1
F15 F 1.2299(10) 0.6114(6) 0.5854(9) 0.139(2) Uani 0.5 1 d . . P A 2
F33 F 1.3279(10) 0.6230(6) 0.5714(9) 0.139(2) Uani 0.5 1 d . . P K 1
F13 F 1.3409(10) 0.6314(6) 0.5469(9) 0.139(2) Uani 0.5 1 d . . P A 2
F11 F 1.2760(9) 0.6767(6) 0.6033(8) 0.139(2) Uani 0.5 1 d . . P A 2
F31 F 1.1590(5) 0.6712(3) 0.5519(4) 0.139(2) Uani 0.5 1 d . . P K 1
F74 F 1.0361(17) 0.5132(5) 0.4319(6) 0.176(12) Uani 0.5 1 d . . P L -1
F40 F 1.3036(10) 0.8457(6) 0.7124(5) 0.1131(14) Uani 0.5 1 d . . P M 1
Sb4 Sb 1.35733(12) 0.86837(5) 0.67392(5) 0.0815(5) Uani 0.5 1 d . . P M 1
Sb5 Sb 1.0113(2) 0.76735(4) 0.7471(2) 0.0625(9) Uani 0.25 1 d . . P N -2
Sb6 Sb 0.4802(2) 0.54374(12) 0.64209(13) 0.0944(12) Uani 0.25 1 d . . P O -2
F62 F 0.463(3) 0.5939(13) 0.641(2) 0.187(7) Uani 0.25 1 d . . P O -2
F64 F 0.570(4) 0.5474(18) 0.622(2) 0.187(7) Uani 0.25 1 d . . P O -2
F32 F 1.2941(10) 0.6945(7) 0.5519(9) 0.139(2) Uani 0.5 1 d . . P K 1
C301 C 0.4341(12) 0.7049(9) 0.6129(7) 0.080(9) Uani 0.5 1 d . . P H 2
H30F H 0.408536 0.684515 0.599342 0.120 Uiso 0.5 1 calc R U P H 2
H30G H 0.406150 0.727172 0.607888 0.120 Uiso 0.5 1 calc R U P H 2
H30H H 0.440621 0.700366 0.642432 0.120 Uiso 0.5 1 calc R U P H 2
C300 C 0.5074(5) 0.7092(3) 0.5956(3) 0.061(3) Uani 1 1 d . . . . .
F35 F 1.1995(10) 0.6051(6) 0.5406(9) 0.139(2) Uani 0.5 1 d . . P K 1
F12 F 1.2805(11) 0.6859(7) 0.5287(9) 0.139(2) Uani 0.5 1 d . . P A 2
C54 C 0.6980(13) 0.6043(7) 0.6770(7) 0.067(2) Uani 0.5 1 d . . P J 2
H54A H 0.673242 0.581560 0.683742 0.080 Uiso 0.5 1 calc R U P J 2
H54B H 0.746280 0.603530 0.691555 0.080 Uiso 0.5 1 calc R U P J 2
C52 C 0.6305(13) 0.6204(7) 0.6909(7) 0.067(2) Uani 0.5 1 d . . P J 1
H52A H 0.608680 0.596319 0.684894 0.080 Uiso 0.5 1 calc R U P J 1
H52B H 0.621512 0.627961 0.719095 0.080 Uiso 0.5 1 calc R U P J 1
C23 C 0.942(2) 0.9118(14) 0.6206(12) 0.117(6) Uani 0.5 1 d . . P I 1
H23A H 0.977073 0.931780 0.624297 0.140 Uiso 0.5 1 calc R U P I 1
H23B H 0.959332 0.891636 0.638702 0.140 Uiso 0.5 1 calc R U P I 1
F90 F 0.520(3) 0.4790(13) 0.590(2) 0.187(7) Uani 0.25 1 d . . P O -1
F61 F 0.393(3) 0.5371(13) 0.652(2) 0.187(7) Uani 0.25 1 d . . P O -2
F95 F 0.661(3) 0.4939(13) 0.608(2) 0.187(7) Uani 0.25 1 d . . P O -1
F94 F 0.598(3) 0.4550(13) 0.647(2) 0.187(7) Uani 0.25 1 d . . P O -1
F63 F 0.477(3) 0.5636(13) 0.715(2) 0.187(7) Uani 0.25 1 d . . P O -2
F22 F 0.4632(9) 0.6945(7) 0.6860(5) 0.090(6) Uani 0.5 1 d . . P F -1
F24 F 0.5811(9) 0.7029(5) 0.7356(5) 0.079(5) Uani 0.5 1 d . . P F -1
F70 F 0.9871(14) 0.5327(5) 0.5043(8) 0.130(7) Uani 0.5 1 d . . P L -1
F71 F 1.0738(7) 0.5698(4) 0.4666(5) 0.086(4) Uani 0.5 1 d . . P L -1
F72 F 1.1548(19) 0.5144(7) 0.4572(18) 0.37(4) Uani 0.5 1 d . . P L -1
F75 F 1.1250(16) 0.5323(9) 0.5365(12) 0.243(19) Uani 0.5 1 d . . P L -1
Sb7 Sb 1.07466(10) 0.52268(4) 0.48155(6) 0.0771(5) Uani 0.5 1 d . . P L -1
F83 F 1.2802(5) 0.8384(3) 0.6335(3) 0.1131(14) Uani 1 1 d . . . . .
Sb8 Sb 1.31704(6) 0.79486(3) 0.66097(3) 0.0460(3) Uani 0.5 1 d . . P M 2
F85 F 1.3471(10) 0.7737(6) 0.6108(5) 0.1131(14) Uani 0.5 1 d . . P M 2
F80 F 1.2327(10) 0.7705(5) 0.6562(6) 0.1131(14) Uani 0.5 1 d . . P M 2
F81 F 1.2934(10) 0.8133(6) 0.7109(5) 0.1131(14) Uani 0.5 1 d . . P M 2
F82 F 1.3626(10) 0.7552(6) 0.6866(5) 0.1131(14) Uani 0.5 1 d . . P M 2
F42 F 1.4138(10) 0.8900(6) 0.7149(5) 0.1131(14) Uani 0.5 1 d . . P M 1
F41 F 1.3157(10) 0.9102(5) 0.6722(5) 0.1131(14) Uani 0.5 1 d . . P M 1
F73 F 1.0743(14) 0.4754(5) 0.4973(8) 0.130(7) Uani 0.5 1 d . . P L -1
F103 F 1.0919(13) 0.7804(8) 0.7631(7) 0.151(5) Uani 0.5 1 d . . P N -2
F101 F 0.9766(14) 0.7437(10) 0.7986(7) 0.151(5) Uani 0.5 1 d . . P P -1
F105 F 0.9763(13) 0.8057(8) 0.7165(6) 0.151(5) Uani 0.5 1 d . . P N -2
F60 F 0.462(3) 0.5262(13) 0.580(2) 0.187(7) Uani 0.25 1 d . . P O -2
F93 F 0.647(3) 0.5133(13) 0.676(2) 0.187(7) Uani 0.25 1 d . . P O -1
F91 F 0.4879(14) 0.4993(6) 0.6472(11) 0.187(7) Uani 0.5 1 d . . P . .
F92 F 0.569(4) 0.5419(18) 0.602(2) 0.187(7) Uani 0.25 1 d . . P O -1
Sb9 Sb 0.5768(3) 0.49895(12) 0.62525(18) 0.1105(15) Uani 0.25 1 d . . P O -1
F43 F 1.4311(10) 0.8932(6) 0.6375(5) 0.1131(14) Uani 0.5 1 d . . P . .
F102 F 1.0925(13) 0.7489(8) 0.7633(7) 0.151(5) Uani 0.5 1 d . . P P -1
F104 F 1.0283(13) 0.7890(8) 0.7016(6) 0.151(5) Uani 0.5 1 d . . P P -1
F100 F 1.0016(14) 0.7277(9) 0.7828(7) 0.151(5) Uani 0.5 1 d . . P N -2
Sb10 Sb 1.0113(2) 0.76735(4) 0.7471(2) 0.0625(9) Uani 0.25 1 d . . P P -1
C21 C 0.8730(9) 0.9244(5) 0.6339(5) 0.117(6) Uani 1 1 d . . . . .
H21C H 0.891109 0.948317 0.625654 0.140 Uiso 0.5 1 calc R U P I 2
H21D H 0.859295 0.926352 0.662487 0.140 Uiso 0.5 1 calc R U P I 2
H21A H 0.866999 0.914591 0.661621 0.140 Uiso 0.5 1 calc R U P I 1
H21B H 0.874474 0.951160 0.636186 0.140 Uiso 0.5 1 calc R U P I 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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 S1 177.4(2) . . ?
C5 Hg5 S5 177.6(2) . . ?
C2 Hg2 S2 175.58(19) . . ?
F10 Sb1 F13 165.8(9) . . ?
F10 Sb1 F11 90.3(7) . . ?
F14 Sb1 F10 90.0(7) . . ?
F14 Sb1 F15 84.4(13) . . ?
F14 Sb1 F13 85.4(10) . . ?
F14 Sb1 F11 175.5(12) . . ?
F14 Sb1 F12 100.6(13) . . ?
F15 Sb1 F10 101.2(7) . . ?
F15 Sb1 F13 91.8(10) . . ?
F15 Sb1 F11 91.2(12) . . ?
F15 Sb1 F12 169.6(10) . . ?
F13 Sb1 F11 95.4(10) . . ?
F12 Sb1 F10 88.0(7) . . ?
F12 Sb1 F13 79.6(10) . . ?
F12 Sb1 F11 83.9(11) . . ?
C5 Fe08 C5 180.0(4) 7_666 . ?
C1 Fe08 C5 139.2(3) . 7_666 ?
C1 Fe08 C5 40.8(3) 7_666 7_666 ?
C1 Fe08 C5 40.8(3) . . ?
C1 Fe08 C5 139.2(3) 7_666 . ?
C1 Fe08 C1 180.0(4) 7_666 . ?
C1 Fe08 C4 68.3(3) . . ?
C1 Fe08 C4 111.7(3) . 7_666 ?
C1 Fe08 C4 111.7(3) 7_666 . ?
C1 Fe08 C4 68.3(3) 7_666 7_666 ?
C2 Fe08 C5 67.8(3) 7_666 7_666 ?
C2 Fe08 C5 112.2(3) . 7_666 ?
C2 Fe08 C5 112.2(3) 7_666 . ?
C2 Fe08 C5 67.8(3) . . ?
C2 Fe08 C1 40.1(3) 7_666 7_666 ?
C2 Fe08 C1 139.9(3) 7_666 . ?
C2 Fe08 C1 40.1(3) . . ?
C2 Fe08 C1 139.9(3) . 7_666 ?
C2 Fe08 C2 180.0 7_666 . ?
C2 Fe08 C4 68.1(3) . . ?
C2 Fe08 C4 111.9(3) . 7_666 ?
C2 Fe08 C4 68.1(3) 7_666 7_666 ?
C2 Fe08 C4 111.9(3) 7_666 . ?
C2 Fe08 C3 40.8(3) 7_666 7_666 ?
C2 Fe08 C3 139.2(3) . 7_666 ?
C2 Fe08 C3 139.2(3) 7_666 . ?
C2 Fe08 C3 40.8(3) . . ?
C4 Fe08 C5 40.3(3) 7_666 7_666 ?
C4 Fe08 C5 139.7(3) 7_666 . ?
C4 Fe08 C5 40.3(3) . . ?
C4 Fe08 C5 139.7(3) . 7_666 ?
C4 Fe08 C4 180.0 . 7_666 ?
C3 Fe08 C5 111.8(3) . 7_666 ?
C3 Fe08 C5 68.2(3) . . ?
C3 Fe08 C5 68.2(3) 7_666 7_666 ?
C3 Fe08 C5 111.8(3) 7_666 . ?
C3 Fe08 C1 68.5(3) 7_666 7_666 ?
C3 Fe08 C1 68.5(3) . . ?
C3 Fe08 C1 111.5(3) . 7_666 ?
C3 Fe08 C1 111.5(3) 7_666 . ?
C3 Fe08 C4 40.8(3) . . ?
C3 Fe08 C4 139.2(3) 7_666 . ?
C3 Fe08 C4 40.8(3) 7_666 7_666 ?
C3 Fe08 C4 139.2(3) . 7_666 ?
C3 Fe08 C3 180.0 7_666 . ?
C10 S1 Hg1 105.3(3) . . ?
C10 S1 C13 94.4(5) . . ?
C13 S1 Hg1 107.0(3) . . ?
C55 S5 Hg5 106.2(4) . . ?
C50 S5 Hg5 107.2(4) . . ?
C50 S5 C55 94.1(5) . . ?
C24 S2 Hg2 105.6(4) . . ?
C20 S2 Hg2 107.4(4) . . ?
C20 S2 C24 93.9(6) . . ?
Hg5 C5 Fe08 134.4(3) . . ?
C1 C5 Hg5 126.2(5) . . ?
C1 C5 Fe08 69.4(4) . . ?
C4 C5 Hg5 124.8(5) . . ?
C4 C5 Fe08 69.7(4) . . ?
C4 C5 C1 108.2(6) . . ?
Hg1 C1 Fe08 133.1(3) . . ?
C5 C1 Hg1 124.5(5) . . ?
C5 C1 Fe08 69.8(4) . . ?
C2 C1 Hg1 127.6(5) . . ?
C2 C1 Fe08 69.3(4) . . ?
C2 C1 C5 107.3(6) . . ?
Fe08 C2 Hg2 133.4(3) . . ?
C1 C2 Hg2 125.5(5) . . ?
C1 C2 Fe08 70.6(4) . . ?
C1 C2 C3 109.5(6) . . ?
C3 C2 Hg2 124.2(5) . . ?
C3 C2 Fe08 70.2(4) . . ?
S1 C10 H10A 111.0 . . ?
S1 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 S1 103.9(8) . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
S5 C55 H55A 111.5 . . ?
S5 C55 H55B 111.5 . . ?
S5 C55 H55C 110.4 . . ?
S5 C55 H55D 110.4 . . ?
H55A C55 H55B 109.3 . . ?
H55C C55 H55D 108.6 . . ?
C53 C55 S5 101.5(10) . . ?
C53 C55 H55A 111.5 . . ?
C53 C55 H55B 111.5 . . ?
C54 C55 S5 106.8(12) . . ?
C54 C55 H55C 110.4 . . ?
C54 C55 H55D 110.4 . . ?
S5 C50 H50C 110.9 . . ?
S5 C50 H50D 110.9 . . ?
S5 C50 H50A 110.3 . . ?
S5 C50 H50B 110.3 . . ?
H50C C50 H50D 109.0 . . ?
H50A C50 H50B 108.6 . . ?
C51 C50 S5 104.1(11) . . ?
C51 C50 H50C 110.9 . . ?
C51 C50 H50D 110.9 . . ?
C52 C50 S5 106.9(12) . . ?
C52 C50 H50A 110.3 . . ?
C52 C50 H50B 110.3 . . ?
F22 F21 Sb2 129(3) . . ?
F24 F23 Sb2 48.4(15) . . ?
C3 Hg3 S3 175.1(2) . . ?
C4 Hg4 S4 179.09(19) . . ?
C30 S3 Hg3 105.2(3) . . ?
C30 S3 C33 94.7(5) . . ?
C33 S3 Hg3 108.2(4) . . ?
C40 S4 Hg4 105.2(3) . . ?
C43 S4 Hg4 106.4(3) . . ?
C43 S4 C40 94.5(5) . . ?
C5 C4 Fe08 70.0(4) . . ?
C5 C4 Hg4 124.7(5) . . ?
C5 C4 C3 108.1(6) . . ?
Hg4 C4 Fe08 133.7(3) . . ?
C3 C4 Fe08 69.4(4) . . ?
C3 C4 Hg4 126.5(5) . . ?
S3 C30 H30A 110.8 . . ?
S3 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 S3 105.0(7) . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C2 C3 Fe08 69.0(4) . . ?
C2 C3 Hg3 127.0(5) . . ?
C2 C3 C4 106.8(6) . . ?
Hg3 C3 Fe08 134.7(3) . . ?
C4 C3 Fe08 69.8(4) . . ?
C4 C3 Hg3 125.3(5) . . ?
S2 C24 H24A 112.4 . . ?
S2 C24 H24B 112.4 . . ?
H24A C24 H24B 109.9 . . ?
C22 C24 S2 96.9(15) . . ?
C22 C24 H24A 112.4 . . ?
C22 C24 H24B 112.4 . . ?
C23 C24 S2 109.1(18) . . ?
S2 C20 H20A 110.6 . . ?
S2 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 S2 105.7(10) . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
S1 C13 H13A 110.8 . . ?
S1 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C12 C13 S1 104.6(8) . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 C13 110.7(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
C12 C11 C10 108.4(10) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N1 C100 C101 178.3(10) . . ?
N6 C600 C601 177.4(14) . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N5 C500 C501 178.2(14) . . ?
C600 C601 H60A 109.5 . . ?
C600 C601 H60B 109.5 . . ?
C600 C601 H60C 109.5 . . ?
H60A C601 H60B 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
N4 C400 C401 174.8(17) . . ?
C500 C501 H50E 109.5 . . ?
C500 C501 H50F 109.5 . . ?
C500 C501 H50G 109.5 . . ?
H50E C501 H50F 109.5 . . ?
H50E C501 H50G 109.5 . . ?
H50F C501 H50G 109.5 . . ?
H30C C302 H30D 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C300 C302 H30C 109.5 . . ?
C300 C302 H30D 109.5 . . ?
C300 C302 H30E 109.5 . . ?
C400 C401 H40C 109.5 . . ?
C400 C401 H40D 109.5 . . ?
C400 C401 H40E 109.5 . . ?
H40C C401 H40D 109.5 . . ?
H40C C401 H40E 109.5 . . ?
H40D C401 H40E 109.5 . . ?
H70A C701 H70B 109.5 . . ?
H70A C701 H70C 109.5 . . ?
H70B C701 H70C 109.5 . . ?
C700 C701 H70A 109.5 . . ?
C700 C701 H70B 109.5 . . ?
C700 C701 H70C 109.5 . . ?
N8 C800 C801 178.2(14) . . ?
N7 C700 C701 176.6(9) . . ?
H42A C42 H42B 108.4 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C41 C42 C43 108.5(8) . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C42 C41 C40 108.6(10) . . ?
H41A C41 H41B 108.3 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
C800 C801 H80A 109.5 . . ?
C800 C801 H80B 109.5 . . ?
C800 C801 H80C 109.5 . . ?
H80A C801 H80B 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?
S4 C40 H40A 110.9 . . ?
S4 C40 H40B 110.9 . . ?
C41 C40 S4 104.2(7) . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
S3 C33 H33A 110.8 . . ?
S3 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C32 C33 S3 104.5(7) . . ?
C32 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 C33 109.0(9) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
S4 C43 H43A 110.6 . . ?
S4 C43 H43B 110.6 . . ?
C42 C43 S4 105.6(7) . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 C30 109.7(11) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C24 C22 H22A 110.9 . . ?
C24 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 C24 104(3) . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H20C C201 H20D 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C200 C201 H20C 109.5 . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
N2 C200 C201 177.2(14) . . ?
C55 C53 H53A 112.7 . . ?
C55 C53 H53B 112.7 . . ?
H53A C53 H53B 110.1 . . ?
C52 C53 C55 95.4(17) . . ?
C52 C53 H53A 112.7 . . ?
C52 C53 H53B 112.7 . . ?
F20 Sb2 F21 85.1(6) . . ?
F20 Sb2 F23 90.2(7) . . ?
F20 Sb2 F22 78.2(6) . . ?
F21 Sb2 F22 14.5(7) . . ?
F23 Sb2 F21 88.8(8) . . ?
F23 Sb2 F22 101.5(7) . . ?
F25 Sb2 F20 173.1(6) . . ?
F25 Sb2 F21 88.4(8) . . ?
F25 Sb2 F23 91.7(9) . . ?
F25 Sb2 F22 95.0(8) . . ?
F24 Sb2 F20 103.7(7) . . ?
F24 Sb2 F21 66.6(9) . . ?
F24 Sb2 F23 27.6(9) . . ?
F24 Sb2 F25 75.4(9) . . ?
F24 Sb2 F22 80.8(9) . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C54 C51 C50 112(2) . . ?
C54 C51 H51A 109.3 . . ?
C54 C51 H51B 109.3 . . ?
N9 C901 C900 179.1(14) . . ?
C901 C900 H90A 109.5 . . ?
C901 C900 H90B 109.5 . . ?
C901 C900 H90C 109.5 . . ?
H90A C900 H90B 109.5 . . ?
H90A C900 H90C 109.5 . . ?
H90B C900 H90C 109.5 . . ?
F30 Sb3 F34 142.5(10) . . ?
F33 Sb3 F30 84.3(9) . . ?
F33 Sb3 F34 102.8(10) . . ?
F33 Sb3 F31 166.1(9) . . ?
F33 Sb3 F32 95.7(10) . . ?
F33 Sb3 F35 89.8(10) . . ?
F31 Sb3 F30 82.5(7) . . ?
F31 Sb3 F34 90.3(6) . . ?
F31 Sb3 F32 90.5(7) . . ?
F31 Sb3 F35 88.2(6) . . ?
F32 Sb3 F30 134.2(11) . . ?
F32 Sb3 F34 82.3(10) . . ?
F35 Sb3 F30 63.9(11) . . ?
F35 Sb3 F34 79.2(11) . . ?
F35 Sb3 F32 161.5(12) . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
N10 C110 C111 177.4(13) . . ?
F84 Sb4 F83 77.3(4) . . ?
F84 Sb4 F43 90.1(6) . . ?
F40 Sb4 F84 87.0(7) . . ?
F40 Sb4 F83 79.4(7) . . ?
F40 Sb4 F43 171.2(7) . . ?
F42 Sb4 F84 102.4(7) . . ?
F42 Sb4 F40 90.7(8) . . ?
F42 Sb4 F83 170.1(7) . . ?
F42 Sb4 F43 81.8(8) . . ?
F41 Sb4 F84 172.3(7) . . ?
F41 Sb4 F40 99.0(9) . . ?
F41 Sb4 F83 99.1(7) . . ?
F41 Sb4 F42 82.3(9) . . ?
F41 Sb4 F43 84.6(8) . . ?
F43 Sb4 F83 108.1(6) . . ?
F103 Sb5 F105 103.3(12) . . ?
F103 Sb5 F100 99.2(12) . . ?
F105 Sb5 F100 153.1(12) . . ?
F62 Sb6 F63 74(2) . . ?
F62 Sb6 F60 105(3) . . ?
F64 Sb6 F62 95(3) . . ?
F64 Sb6 F63 114(3) . . ?
F64 Sb6 F60 77(3) . . ?
F61 Sb6 F62 89(2) . . ?
F61 Sb6 F64 170(3) . . ?
F61 Sb6 F63 76(3) . . ?
F61 Sb6 F60 93(3) . . ?
F60 Sb6 F63 169.5(18) . . ?
F91 Sb6 F62 173(2) . . ?
F91 Sb6 F64 92(2) . . ?
F91 Sb6 F61 85.1(19) . . ?
F91 Sb6 F63 101.6(17) . . ?
F91 Sb6 F60 78.5(18) . . ?
H30F C301 H30G 109.5 . . ?
H30F C301 H30H 109.5 . . ?
H30G C301 H30H 109.5 . . ?
C300 C301 H30F 109.5 . . ?
C300 C301 H30G 109.5 . . ?
C300 C301 H30H 109.5 . . ?
N3 C300 C302 157.3(17) . . ?
N3 C300 C301 163.1(16) . . ?
C55 C54 H54A 107.8 . . ?
C55 C54 H54B 107.8 . . ?
C51 C54 C55 118(2) . . ?
C51 C54 H54A 107.8 . . ?
C51 C54 H54B 107.8 . . ?
H54A C54 H54B 107.1 . . ?
C50 C52 C53 96.0(16) . . ?
C50 C52 H52A 112.5 . . ?
C50 C52 H52B 112.5 . . ?
C53 C52 H52A 112.5 . . ?
C53 C52 H52B 112.5 . . ?
H52A C52 H52B 110.1 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C24 C23 C21 115(3) . . ?
H23A C23 H23B 107.6 . . ?
C21 C23 H23A 108.6 . . ?
C21 C23 H23B 108.6 . . ?
F21 F22 Sb2 36.2(19) . . ?
F23 F24 Sb2 104(2) . . ?
F74 Sb7 F70 95.5(13) . . ?
F74 Sb7 F71 87.0(8) . . ?
F74 Sb7 F72 82(2) . . ?
F74 Sb7 F75 175.9(13) . . ?
F74 Sb7 F73 93.4(11) . . ?
F70 Sb7 F75 88.6(12) . . ?
F71 Sb7 F70 85.8(7) . . ?
F71 Sb7 F75 93.8(12) . . ?
F71 Sb7 F73 178.9(9) . . ?
F72 Sb7 F70 176.4(19) . . ?
F72 Sb7 F71 92.0(9) . . ?
F72 Sb7 F75 94(2) . . ?
F72 Sb7 F73 89.0(10) . . ?
F73 Sb7 F70 93.1(8) . . ?
F73 Sb7 F75 85.9(14) . . ?
F84 Sb8 F83 84.0(4) . . ?
F84 Sb8 F85 90.5(7) . . ?
F85 Sb8 F83 93.3(6) . . ?
F80 Sb8 F84 177.5(7) . . ?
F80 Sb8 F83 95.4(7) . . ?
F80 Sb8 F85 92.0(8) . . ?
F80 Sb8 F81 89.6(9) . . ?
F80 Sb8 F82 90.9(8) . . ?
F81 Sb8 F84 87.9(7) . . ?
F81 Sb8 F83 90.2(7) . . ?
F81 Sb8 F85 176.0(8) . . ?
F81 Sb8 F82 91.3(8) . . ?
F82 Sb8 F84 89.8(7) . . ?
F82 Sb8 F83 173.6(7) . . ?
F82 Sb8 F85 85.0(8) . . ?
F90 Sb9 F95 106(3) . . ?
F90 Sb9 F94 89(3) . . ?
F90 Sb9 F93 167(2) . . ?
F90 Sb9 F91 74(2) . . ?
F90 Sb9 F92 94(3) . . ?
F95 Sb9 F94 82(2) . . ?
F95 Sb9 F93 76(3) . . ?
F95 Sb9 F91 173(2) . . ?
F95 Sb9 F92 90(3) . . ?
F94 Sb9 F93 79(2) . . ?
F94 Sb9 F91 91.8(19) . . ?
F91 Sb9 F93 102.2(19) . . ?
F92 Sb9 F94 171(3) . . ?
F92 Sb9 F93 99(3) . . ?
F92 Sb9 F91 97(3) . . ?
F102 Sb10 F101 84.5(11) . . ?
F102 Sb10 F104 103.4(12) . . ?
F104 Sb10 F101 172.0(12) . . ?
C20 C21 C23 114.7(17) . . ?
C20 C21 H21C 109.8 . . ?
C20 C21 H21D 109.8 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 C20 110(2) . . ?
C22 C21 H21C 109.8 . . ?
C22 C21 H21D 109.8 . . ?
C23 C21 H21A 108.6 . . ?
C23 C21 H21B 108.6 . . ?
H21C C21 H21D 108.2 . . ?
H21A C21 H21B 107.6 . . ?
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 S1 2.4044(19) . ?
Hg1 C1 2.052(6) . ?
Hg5 S5 2.402(2) . ?
Hg5 C5 2.055(7) . ?
Hg2 S2 2.395(2) . ?
Hg2 C2 2.066(6) . ?
Sb1 F10 1.839(9) . ?
Sb1 F14 1.60(3) . ?
Sb1 F15 1.73(2) . ?
Sb1 F13 1.912(19) . ?
Sb1 F11 1.92(3) . ?
Sb1 F12 1.77(3) . ?
Fe08 C5 2.071(6) . ?
Fe08 C5 2.071(6) 7_666 ?
Fe08 C1 2.065(6) 7_666 ?
Fe08 C1 2.065(6) . ?
Fe08 C2 2.047(6) 7_666 ?
Fe08 C2 2.047(6) . ?
Fe08 C4 2.068(6) . ?
Fe08 C4 2.068(6) 7_666 ?
Fe08 C3 2.063(7) . ?
Fe08 C3 2.063(7) 7_666 ?
S1 C10 1.820(9) . ?
S1 C13 1.829(10) . ?
S5 C55 1.832(11) . ?
S5 C50 1.812(11) . ?
S2 C24 1.827(11) . ?
S2 C20 1.812(11) . ?
C5 C1 1.441(10) . ?
C5 C4 1.425(9) . ?
C1 C2 1.411(10) . ?
C2 C3 1.433(10) . ?
F84 Sb4 1.949(10) . ?
F84 Sb8 1.923(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(16) . ?
F20 Sb2 1.857(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C53 1.70(3) . ?
C55 C54 1.42(3) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.59(2) . ?
C50 C52 1.53(2) . ?
F21 Sb2 1.883(16) . ?
F21 F22 0.800(18) . ?
F23 Sb2 1.882(17) . ?
F23 F24 0.90(2) . ?
Hg3 S3 2.3969(19) . ?
Hg3 C3 2.043(7) . ?
Hg4 S4 2.4029(19) . ?
Hg4 C4 2.053(6) . ?
S3 C30 1.830(9) . ?
S3 C33 1.831(10) . ?
S4 C40 1.830(9) . ?
S4 C43 1.824(10) . ?
C4 C3 1.438(10) . ?
N1 C100 1.143(11) . ?
N2 C200 1.130(11) . ?
N3 C300 1.106(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.471(15) . ?
N4 C400 1.107(13) . ?
N5 C500 1.100(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C22 1.72(4) . ?
C24 C23 1.36(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.445(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.480(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.422(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N6 C600 1.138(14) . ?
C100 C101 1.450(12) . ?
C600 C601 1.450(18) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C500 C501 1.427(16) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
C400 C401 1.459(17) . ?
C501 H50E 0.9800 . ?
C501 H50F 0.9800 . ?
C501 H50G 0.9800 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 C300 1.53(2) . ?
C401 H40C 0.9800 . ?
C401 H40D 0.9800 . ?
C401 H40E 0.9800 . ?
C701 H70A 0.9800 . ?
C701 H70B 0.9800 . ?
C701 H70C 0.9800 . ?
C701 C700 1.491(13) . ?
N7 C700 1.154(12) . ?
C800 N8 1.126(13) . ?
C800 C801 1.468(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.450(16) . ?
C42 C43 1.519(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.528(14) . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.507(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.471(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.27(5) . ?
C201 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 C200 1.443(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.67(3) . ?
Sb2 F25 1.842(14) . ?
Sb2 F22 2.468(18) . ?
Sb2 F24 1.450(14) . ?
N9 C901 1.104(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C54 1.33(4) . ?
N10 C110 1.141(13) . ?
C901 C900 1.497(16) . ?
C900 H90A 0.9800 . ?
C900 H90B 0.9800 . ?
C900 H90C 0.9800 . ?
Sb3 F30 2.00(3) . ?
Sb3 F34 2.03(3) . ?
Sb3 F33 1.83(2) . ?
Sb3 F31 1.839(9) . ?
Sb3 F32 1.92(3) . ?
Sb3 F35 1.88(2) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 C110 1.448(15) . ?
F74 Sb7 1.762(17) . ?
F40 Sb4 1.87(2) . ?
Sb4 F83 2.184(10) . ?
Sb4 F42 1.827(19) . ?
Sb4 F41 1.729(19) . ?
Sb4 F43 2.10(2) . ?
Sb5 F103 1.63(2) . ?
Sb5 F105 1.83(2) . ?
Sb5 F100 1.89(3) . ?
Sb6 F62 1.88(5) . ?
Sb6 F64 1.87(7) . ?
Sb6 F61 1.70(5) . ?
Sb6 F63 2.51(7) . ?
Sb6 F60 2.13(7) . ?
Sb6 F91 1.65(2) . ?
C301 H30F 0.9800 . ?
C301 H30G 0.9800 . ?
C301 H30H 0.9800 . ?
C301 C300 1.53(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C21 1.47(4) . ?
F90 Sb9 1.67(6) . ?
F95 Sb9 1.73(5) . ?
F94 Sb9 1.80(5) . ?
F70 Sb7 1.89(2) . ?
F71 Sb7 1.806(14) . ?
F72 Sb7 1.78(2) . ?
F75 Sb7 2.00(4) . ?
Sb7 F73 1.82(2) . ?
F83 Sb8 1.941(9) . ?
Sb8 F85 1.938(19) . ?
Sb8 F80 1.81(2) . ?
Sb8 F81 1.853(19) . ?
Sb8 F82 1.861(19) . ?
F101 Sb10 2.05(3) . ?
F93 Sb9 2.11(6) . ?
F91 Sb9 1.86(3) . ?
F92 Sb9 1.77(8) . ?
F102 Sb10 1.71(2) . ?
F104 Sb10 1.74(2) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
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
Hg1 S1 C10 C11 95.1(8) . . . . ?
Hg1 S1 C13 C12 -117.5(9) . . . . ?
Hg1 C1 C2 Hg2 1.0(9) . . . . ?
Hg1 C1 C2 Fe08 -129.1(5) . . . . ?
Hg1 C1 C2 C3 171.3(5) . . . . ?
Hg5 S5 C55 C53 89.2(10) . . . . ?
Hg5 S5 C55 C54 115.5(13) . . . . ?
Hg5 S5 C50 C51 -102.1(12) . . . . ?
Hg5 S5 C50 C52 -129.9(12) . . . . ?
Hg5 C5 C1 Hg1 -1.6(8) . . . . ?
Hg5 C5 C1 Fe08 -130.7(5) . . . . ?
Hg5 C5 C1 C2 170.0(5) . . . . ?
Hg5 C5 C4 Fe08 130.7(5) . . . . ?
Hg5 C5 C4 Hg4 0.8(8) . . . . ?
Hg5 C5 C4 C3 -170.1(5) . . . . ?
Hg2 S2 C24 C22 -92.1(19) . . . . ?
Hg2 S2 C24 C23 -111(2) . . . . ?
Hg2 S2 C20 C21 116.7(11) . . . . ?
Hg2 C2 C3 Fe08 -129.7(5) . . . . ?
Hg2 C2 C3 Hg3 1.2(8) . . . . ?
Hg2 C2 C3 C4 170.5(5) . . . . ?
Fe08 C5 C1 Hg1 129.1(5) . . . . ?
Fe08 C5 C1 C2 -59.3(4) . . . . ?
Fe08 C5 C4 Hg4 -129.9(5) . . . . ?
Fe08 C5 C4 C3 59.1(4) . . . . ?
Fe08 C1 C2 Hg2 130.1(5) . . . . ?
Fe08 C1 C2 C3 -59.6(5) . . . . ?
Fe08 C2 C3 Hg3 130.8(5) . . . . ?
Fe08 C2 C3 C4 -59.9(4) . . . . ?
Fe08 C4 C3 C2 59.3(4) . . . . ?
Fe08 C4 C3 Hg3 -131.1(5) . . . . ?
S1 C10 C11 C12 36.0(13) . . . . ?
S1 C13 C12 C11 34.1(15) . . . . ?
S5 C55 C53 C52 52.0(15) . . . . ?
S5 C55 C54 C51 -21(3) . . . . ?
S5 C50 C51 C54 -19(2) . . . . ?
S5 C50 C52 C53 55.3(18) . . . . ?
S2 C24 C22 C21 -46(3) . . . . ?
S2 C24 C23 C21 -7(4) . . . . ?
S2 C20 C21 C22 -44(3) . . . . ?
S2 C20 C21 C23 -15(3) . . . . ?
C5 C1 C2 Hg2 -170.2(5) . . . . ?
C5 C1 C2 Fe08 59.7(4) . . . . ?
C5 C1 C2 C3 0.1(7) . . . . ?
C5 C4 C3 Fe08 -59.5(4) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C5 C4 C3 Hg3 169.4(5) . . . . ?
C1 C5 C4 Fe08 -58.9(4) . . . . ?
C1 C5 C4 Hg4 171.1(4) . . . . ?
C1 C5 C4 C3 0.2(7) . . . . ?
C1 C2 C3 Fe08 59.9(5) . . . . ?
C1 C2 C3 Hg3 -169.3(5) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C10 S1 C13 C12 -9.9(10) . . . . ?
F20 Sb2 F24 F23 -63(2) . . . . ?
C55 S5 C50 C51 6.3(13) . . . . ?
C55 S5 C50 C52 -21.5(13) . . . . ?
C55 C53 C52 C50 -66.8(17) . . . . ?
C50 S5 C55 C53 -20.1(11) . . . . ?
C50 S5 C55 C54 6.3(14) . . . . ?
C50 C51 C54 C55 27(3) . . . . ?
F21 Sb2 F24 F23 -141(3) . . . . ?
Hg3 S3 C30 C31 96.6(8) . . . . ?
Hg3 S3 C33 C32 -118.0(8) . . . . ?
Hg4 S4 C40 C41 93.6(7) . . . . ?
Hg4 S4 C43 C42 -117.2(7) . . . . ?
Hg4 C4 C3 Fe08 129.8(5) . . . . ?
Hg4 C4 C3 C2 -170.9(5) . . . . ?
Hg4 C4 C3 Hg3 -1.3(8) . . . . ?
S3 C30 C31 C32 35.6(12) . . . . ?
S3 C33 C32 C31 32.5(13) . . . . ?
C4 C5 C1 Hg1 -171.7(4) . . . . ?
C4 C5 C1 Fe08 59.2(4) . . . . ?
C4 C5 C1 C2 -0.2(7) . . . . ?
C30 S3 C33 C32 -10.3(9) . . . . ?
C24 S2 C20 C21 9.1(12) . . . . ?
C24 C22 C21 C20 59(3) . . . . ?
C24 C23 C21 C20 15(5) . . . . ?
C20 S2 C24 C22 17.2(19) . . . . ?
C20 S2 C24 C23 -1(2) . . . . ?
C13 S1 C10 C11 -13.9(8) . . . . ?
C13 C12 C11 C10 -47.2(16) . . . . ?
C42 C41 C40 S4 37.5(11) . . . . ?
C41 C42 C43 S4 33.9(12) . . . . ?
C40 S4 C43 C42 -9.9(8) . . . . ?
C33 S3 C30 C31 -13.8(9) . . . . ?
C33 C32 C31 C30 -46.1(15) . . . . ?
C43 S4 C40 C41 -14.7(8) . . . . ?
C43 C42 C41 C40 -47.4(13) . . . . ?
F25 Sb2 F24 F23 124(2) . . . . ?
F22 F21 Sb2 F20 61(4) . . . . ?
F22 F21 Sb2 F23 151(4) . . . . ?
F22 F21 Sb2 F25 -117(4) . . . . ?
F22 F21 Sb2 F24 168(4) . . . . ?
F22 Sb2 F24 F23 -138(2) . . . . ?
F24 F23 Sb2 F20 120(2) . . . . ?
F24 F23 Sb2 F21 35(2) . . . . ?
F24 F23 Sb2 F25 -53(2) . . . . ?
F24 F23 Sb2 F22 42(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.654 0.000 -0.862 3192.5 561.6 '2 Sb2F12N4C8H12'
2 -0.510 0.500 -0.343 3192.5 561.6 '2 Sb2F12N4C8H12'
