# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_p-1
_database_code_depnum_ccdc_archive 'CCDC 2213956'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT434_p-1                 
;
PROBLEM: Short Inter HL..HL Contact F1       ..F104     .       2.48 Ang.
RESPONSE: Hydrogen bonding of a HF (104) and a hexafluorometalate (F1) moiety
;
_vrf_PLAT971_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Hg3             2.65 eA-3
RESPONSE: most likely caused by insufficient absorption correction
;
# Added during the CSD deposition process: Wednesday 19 October 2022 10:11 AM
# end Validation Reply Form

_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H30 Fe Hg10 N10, 8(F6 Sb), F6 Mo0.5 Sb0.5, 4(F1.5 Sb0.375), 4(F1.5 Mo0.125), 2(O2 S), 10(F)'
_chemical_formula_sum            'C30 H30 F76 Fe Hg10 Mo N10 O4 S2 Sb10'
_chemical_formula_weight         5477.95
_chemical_melting_point          ?
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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5091(7)
_cell_length_b                   16.0047(12)
_cell_length_c                   16.9690(11)
_cell_angle_alpha                78.893(3)
_cell_angle_beta                 83.202(2)
_cell_angle_gamma                80.190(3)
_cell_volume                     3010.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.208
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    15.292
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.5475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66569
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13680
_reflns_number_total             14855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.691
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+54.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Sb61, Mo5}
{Sb5, Mo6}
{F60, F5}
{F55, F6}
{F16, F53}
{F7, F51}
{F8, F65}
{F9, F63}
{F17, F64}
{F18, F50}
{F66, F62}
{F54, F26}
{F94, F52}
{F19, F4}
{Sb7, Mo7}
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Sb5) = Uanis(Mo6)
Uanis(Sb61) = Uanis(Mo5)
Uiso(F60) = Uiso(F5)
Uiso(F8) = Uiso(F65)
Uiso(F7) = Uiso(F51)
Uiso(F55) = Uiso(F6)
Uiso(F16) = Uiso(F53)
Uiso(F9) = Uiso(F63)
Uiso(F17) = Uiso(F64)
Uiso(F18) = Uiso(F50)
Uiso(F66) = Uiso(F62)
Uiso(F54) = Uiso(F26)
Uiso(F94) = Uiso(F52)
Uiso(F19) = Uiso(F4)
Uanis(Sb7) = Uanis(Mo7)
4. Others
 Fixed Sof: Sb7(0.25) Sb61(0.375) Sb5(0.375) Mo5(0.125) Mo6(0.125) Mo7(0.25)
 F7(0.25) F50(0.25) F52(0.25) F53(0.25) F54(0.25) F55(0.25) F4(0.25) F60(0.25)
 F63(0.25) F64(0.25) F65(0.25) F66(0.25) F6(0.25) F16(0.25) F18(0.25) F26(0.25)
 F51(0.25) F94(0.25) F5(0.25) F8(0.25) F9(0.25) F17(0.25) F19(0.25) F62(0.25)
5.a Idealised Me refined with everything fixed:
 C41(H41A,H41B,H41C)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C51(H51A,H51B,
 H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30174(2) 0.33114(2) 0.51368(2) 0.01519(5) Uani 1 1 d . . . . .
Hg2 Hg 0.29608(2) 0.52520(2) 0.33449(2) 0.01681(5) Uani 1 1 d . . . . .
Hg3 Hg 0.33175(2) 0.71998(2) 0.41762(2) 0.01603(5) Uani 1 1 d . . . . .
Hg4 Hg 0.36617(2) 0.65000(2) 0.64505(2) 0.01552(5) Uani 1 1 d . . . . .
Hg5 Hg 0.34238(2) 0.41308(2) 0.69999(2) 0.01697(5) Uani 1 1 d . . . . .
Sb1 Sb -0.01414(4) 0.69753(3) 0.31703(3) 0.01937(8) Uani 1 1 d . . . . .
Sb2 Sb 0.09336(4) 0.83065(3) 0.57408(3) 0.02021(9) Uani 1 1 d . . . . .
Sb3 Sb 0.52150(4) 0.95111(3) 0.65324(3) 0.02487(9) Uani 1 1 d . . . . .
Sb4 Sb 0.09299(4) 0.57004(3) 0.84652(3) 0.02614(10) Uani 1 1 d . . . . .
Sb7 Sb 0.500000 0.500000 1.000000 0.02579(15) Uani 0.5 2 d S . P A 3
Sb61 Sb 0.36536(19) 0.85340(16) 0.07993(13) 0.0573(5) Uani 0.375 1 d . . P B 3
Sb5 Sb 0.3052(3) 0.84112(14) 0.08893(12) 0.0712(7) Uani 0.375 1 d . . P C 4
Mo5 Mo 0.36536(19) 0.85340(16) 0.07993(13) 0.0573(5) Uani 0.125 1 d . . P D 1
Mo6 Mo 0.3052(3) 0.84112(14) 0.08893(12) 0.0712(7) Uani 0.125 1 d . . P E 2
Mo7 Mo 0.500000 0.500000 1.000000 0.02579(15) Uani 0.5 2 d S . P A 3
Fe0B Fe 0.500000 0.500000 0.500000 0.0127(2) Uani 1 2 d S . P . .
S01 S -0.00477(16) 0.59703(14) 0.59846(12) 0.0323(4) Uani 1 1 d . . . . .
F1 F 0.4880(5) 0.4526(4) 0.9070(3) 0.0494(13) Uani 1 1 d . . . . .
F2 F 0.6356(5) 0.5433(4) 0.9497(3) 0.0471(13) Uani 1 1 d . . . . .
F3 F 0.4090(5) 0.6028(4) 0.9558(3) 0.0513(14) Uani 1 1 d . . . . .
F10 F -0.0482(4) 0.6663(3) 0.4283(2) 0.0323(10) Uani 1 1 d . . . . .
F11 F 0.1481(4) 0.6920(3) 0.3300(3) 0.0306(9) Uani 1 1 d . . . . .
F12 F 0.0185(5) 0.5808(3) 0.3088(3) 0.0441(12) Uani 1 1 d . . . . .
F13 F 0.0138(4) 0.7262(3) 0.2060(3) 0.0398(11) Uani 1 1 d . . . . .
F14 F -0.1755(4) 0.6974(4) 0.3078(3) 0.0412(12) Uani 1 1 d . . . . .
F15 F -0.0420(4) 0.8130(3) 0.3259(3) 0.0363(10) Uani 1 1 d . . . . .
F20 F -0.0695(4) 0.8318(4) 0.5894(3) 0.0430(12) Uani 1 1 d . . . . .
F21 F 0.0792(4) 0.9217(3) 0.4866(3) 0.0369(10) Uani 1 1 d . . . . .
F22 F 0.1068(5) 0.7534(3) 0.5016(3) 0.0406(11) Uani 1 1 d . . . . .
F23 F 0.2590(4) 0.8234(3) 0.5566(3) 0.0373(11) Uani 1 1 d . . . . .
F24 F 0.1167(4) 0.7361(3) 0.6578(3) 0.0344(10) Uani 1 1 d . . . . .
F25 F 0.0867(4) 0.9058(3) 0.6455(3) 0.0379(11) Uani 1 1 d . . . . .
F30 F 0.6692(4) 0.9606(3) 0.5967(3) 0.0422(12) Uani 1 1 d . . . . .
F31 F 0.5733(5) 0.8357(3) 0.6947(4) 0.0551(15) Uani 1 1 d . . . . .
F32 F 0.3730(4) 0.9414(3) 0.7090(3) 0.0374(11) Uani 1 1 d . . . . .
F33 F 0.5727(5) 0.9855(4) 0.7415(3) 0.0440(12) Uani 1 1 d . . . . .
F34 F 0.4701(4) 0.9145(3) 0.5650(3) 0.0360(10) Uani 1 1 d . . . . .
F35 F 0.4662(4) 1.0651(3) 0.6093(3) 0.0356(10) Uani 1 1 d . . . . .
F40 F 0.0596(6) 0.4608(4) 0.8416(4) 0.0606(17) Uani 1 1 d . . . . .
F41 F 0.2028(4) 0.5604(3) 0.7558(3) 0.0326(10) Uani 1 1 d . . . . .
F42 F -0.0244(5) 0.6189(5) 0.7783(4) 0.077(2) Uani 1 1 d . . . . .
F43 F 0.1271(7) 0.6785(4) 0.8460(5) 0.086(3) Uani 1 1 d . . . . .
F44 F -0.0175(5) 0.5814(4) 0.9332(3) 0.0484(13) Uani 1 1 d . . . . .
F45 F 0.2110(6) 0.5176(5) 0.9127(3) 0.0688(19) Uani 1 1 d . . . . .
F100 F 0.4317(4) 0.2498(3) 0.6548(3) 0.0277(9) Uani 1 1 d . . . . .
F101 F 0.3846(4) 0.3459(3) 0.3463(3) 0.0287(9) Uani 1 1 d . . . . .
F102 F 0.4177(4) 0.6643(3) 0.2666(3) 0.0299(9) Uani 1 1 d . . . . .
F103 F 0.4847(3) 0.7710(3) 0.5204(3) 0.0265(8) Uani 1 1 d . . . . .
F104 F 0.4786(4) 0.5162(3) 0.7623(2) 0.0277(9) Uani 1 1 d . . . . .
F7 F 0.478(2) 0.8377(18) 0.0119(16) 0.144(9) Uiso 0.25 1 d . . P D 1
F50 F 0.319(3) 0.7547(18) 0.0706(17) 0.156(9) Uiso 0.25 1 d . . P D 1
F52 F 0.269(2) 0.9142(15) -0.0064(13) 0.116(7) Uiso 0.25 1 d . . P D 1
F53 F 0.4134(18) 0.9625(13) 0.0783(12) 0.105(6) Uiso 0.25 1 d . . P D 1
F54 F 0.2410(14) 0.8907(10) 0.1521(9) 0.071(4) Uiso 0.25 1 d . . P D 1
F55 F 0.4543(13) 0.8110(10) 0.1684(9) 0.071(4) Uiso 0.25 1 d . . P D 1
F4 F 0.322(4) 0.955(3) 0.029(3) 0.258(19) Uiso 0.25 1 d . . P E 2
F60 F 0.212(2) 0.8148(15) 0.0271(14) 0.126(7) Uiso 0.25 1 d . . P E 2
F63 F 0.386(3) 0.866(2) 0.1627(18) 0.160(10) Uiso 0.25 1 d . . P E 2
F64 F 0.3068(13) 0.7310(10) 0.1537(9) 0.075(4) Uiso 0.25 1 d . . P E 2
F65 F 0.4549(17) 0.7754(13) 0.0351(11) 0.096(5) Uiso 0.25 1 d . . P E 2
F66 F 0.167(2) 0.8792(15) 0.1503(14) 0.126(7) Uiso 0.25 1 d . . P E 2
F6 F 0.4543(13) 0.8110(10) 0.1684(9) 0.071(4) Uiso 0.25 1 d . . P B 3
F16 F 0.4134(18) 0.9625(13) 0.0783(12) 0.105(6) Uiso 0.25 1 d . . P B 3
F18 F 0.319(3) 0.7547(18) 0.0706(17) 0.156(9) Uiso 0.25 1 d . . P B 3
F26 F 0.2410(14) 0.8907(10) 0.1521(9) 0.071(4) Uiso 0.25 1 d . . P B 3
F51 F 0.478(2) 0.8377(18) 0.0119(16) 0.144(9) Uiso 0.25 1 d . . P B 3
F94 F 0.269(2) 0.9142(15) -0.0064(13) 0.116(7) Uiso 0.25 1 d . . P B 3
F5 F 0.212(2) 0.8148(15) 0.0271(14) 0.126(7) Uiso 0.25 1 d . . P C 4
F8 F 0.4549(17) 0.7754(13) 0.0351(11) 0.096(5) Uiso 0.25 1 d . . P C 4
F9 F 0.386(3) 0.866(2) 0.1627(18) 0.160(10) Uiso 0.25 1 d . . P C 4
F17 F 0.3068(13) 0.7310(10) 0.1537(9) 0.075(4) Uiso 0.25 1 d . . P C 4
F19 F 0.322(4) 0.955(3) 0.029(3) 0.258(19) Uiso 0.25 1 d . . P C 4
F62 F 0.167(2) 0.8792(15) 0.1503(14) 0.126(7) Uiso 0.25 1 d . . P C 4
O1 O 0.0858(5) 0.5430(4) 0.5625(5) 0.058(2) Uani 1 1 d . . . . .
O2 O -0.1248(4) 0.5879(4) 0.5974(3) 0.0337(12) Uani 1 1 d . . . . .
N1 N 0.2597(5) 0.2092(4) 0.5239(4) 0.0229(11) Uani 1 1 d . . . . .
N2 N 0.2495(5) 0.5401(4) 0.2183(3) 0.0262(13) Uani 1 1 d . . . . .
N3 N 0.2852(5) 0.8427(4) 0.3570(4) 0.0235(11) Uani 1 1 d . . . . .
N4 N 0.3615(5) 0.7233(4) 0.7324(3) 0.0238(12) Uani 1 1 d . . . . .
N5 N 0.3195(6) 0.3519(4) 0.8177(3) 0.0270(12) Uani 1 1 d . . . . .
C1 C 0.3364(5) 0.4511(4) 0.5147(3) 0.0146(11) Uani 1 1 d . . . . .
C2 C 0.3348(5) 0.5226(4) 0.4486(3) 0.0139(11) Uani 1 1 d . . . . .
C3 C 0.3509(5) 0.5968(4) 0.4799(4) 0.0158(11) Uani 1 1 d . . . . .
C4 C 0.3617(5) 0.5715(4) 0.5644(4) 0.0159(11) Uani 1 1 d . . . . .
C5 C 0.3533(5) 0.4813(4) 0.5863(3) 0.0146(11) Uani 1 1 d . . . . .
C10 C 0.2339(6) 0.1426(4) 0.5444(4) 0.0222(13) Uani 1 1 d . . . . .
C11 C 0.1993(7) 0.0583(4) 0.5702(5) 0.0279(15) Uani 1 1 d . . . . .
H11A H 0.251824 0.016827 0.541552 0.042 Uiso 1 1 calc R U . . .
H11B H 0.117515 0.060351 0.558334 0.042 Uiso 1 1 calc R U . . .
H11C H 0.205162 0.040438 0.628399 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2101(6) 0.5662(5) 0.1578(4) 0.0286(15) Uani 1 1 d . . . . .
C21 C 0.1638(8) 0.6013(6) 0.0802(4) 0.0392(19) Uani 1 1 d . . . . .
H21A H 0.224553 0.628080 0.043301 0.059 Uiso 1 1 calc R U . . .
H21B H 0.094013 0.644711 0.087338 0.059 Uiso 1 1 calc R U . . .
H21C H 0.141464 0.554919 0.057758 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2282(6) 0.9049(5) 0.3287(4) 0.0244(14) Uani 1 1 d . . . . .
C31 C 0.1572(7) 0.9849(5) 0.2946(5) 0.0351(17) Uani 1 1 d . . . . .
H31A H 0.199233 1.011305 0.244806 0.053 Uiso 1 1 calc R U . . .
H31B H 0.143452 1.024438 0.333348 0.053 Uiso 1 1 calc R U . . .
H31C H 0.081156 0.972901 0.282500 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3502(8) 0.7561(5) 0.7863(5) 0.0360(18) Uani 1 1 d . . . . .
C41 C 0.3339(15) 0.7962(7) 0.8567(5) 0.075(4) Uani 1 1 d . . . . .
H41A H 0.328118 0.858832 0.840013 0.112 Uiso 1 1 calc . U . . .
H41B H 0.401386 0.774783 0.889040 0.112 Uiso 1 1 calc . U . . .
H41C H 0.260934 0.782439 0.888938 0.112 Uiso 1 1 calc . U . . .
C50 C 0.2941(8) 0.3312(5) 0.8838(5) 0.0363(18) Uani 1 1 d . . . . .
C51 C 0.2578(12) 0.3054(7) 0.9688(5) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.264530 0.242522 0.981925 0.091 Uiso 1 1 calc R U . . .
H51B H 0.175448 0.331164 0.980430 0.091 Uiso 1 1 calc R U . . .
H51C H 0.308871 0.325219 1.001449 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.060(6) . ?
Hg1 C1 2.030(6) . ?
Hg2 N2 2.063(6) . ?
Hg2 C2 2.029(6) . ?
Hg3 N3 2.049(6) . ?
Hg3 C3 2.039(6) . ?
Hg4 N4 2.050(5) . ?
Hg4 C4 2.038(6) . ?
Hg5 N5 2.056(6) . ?
Hg5 C5 2.027(6) . ?
Sb1 F10 1.870(4) . ?
Sb1 F11 1.891(4) . ?
Sb1 F12 1.871(5) . ?
Sb1 F13 1.855(4) . ?
Sb1 F14 1.883(4) . ?
Sb1 F15 1.854(4) . ?
Sb2 F20 1.859(4) . ?
Sb2 F21 1.870(4) . ?
Sb2 F22 1.883(4) . ?
Sb2 F23 1.882(4) . ?
Sb2 F24 1.872(4) . ?
Sb2 F25 1.853(4) . ?
Sb3 F30 1.865(5) . ?
Sb3 F31 1.867(5) . ?
Sb3 F32 1.868(4) . ?
Sb3 F33 1.879(5) . ?
Sb3 F34 1.897(4) . ?
Sb3 F35 1.866(4) . ?
Sb4 F40 1.871(5) . ?
Sb4 F41 1.885(4) . ?
Sb4 F42 1.855(6) . ?
Sb4 F43 1.842(6) . ?
Sb4 F44 1.843(5) . ?
Sb4 F45 1.850(6) . ?
Sb7 F1 1.906(5) 2_667 ?
Sb7 F1 1.906(5) . ?
Sb7 F2 1.863(5) 2_667 ?
Sb7 F2 1.863(5) . ?
Sb7 F3 1.868(5) . ?
Sb7 F3 1.868(5) 2_667 ?
Sb61 F6 1.870(15) . ?
Sb61 F16 1.91(2) . ?
Sb61 F18 1.79(3) . ?
Sb61 F26 1.866(15) . ?
Sb61 F51 1.65(3) . ?
Sb61 F94 1.95(2) . ?
Sb5 F5 1.74(2) . ?
Sb5 F8 2.071(19) . ?
Sb5 F9 1.78(3) . ?
Sb5 F17 1.888(15) . ?
Sb5 F19 1.94(5) . ?
Sb5 F62 1.88(2) . ?
Mo5 F7 1.65(3) . ?
Mo5 F50 1.79(3) . ?
Mo5 F52 1.95(2) . ?
Mo5 F53 1.91(2) . ?
Mo5 F54 1.866(15) . ?
Mo5 F55 1.870(15) . ?
Mo6 F4 1.94(5) . ?
Mo6 F60 1.74(2) . ?
Mo6 F63 1.78(3) . ?
Mo6 F64 1.888(15) . ?
Mo6 F65 2.071(19) . ?
Mo6 F66 1.88(2) . ?
Fe0B C1 2.129(6) . ?
Fe0B C1 2.129(6) 2_666 ?
Fe0B C2 2.131(6) 2_666 ?
Fe0B C2 2.131(6) . ?
Fe0B C3 2.119(6) . ?
Fe0B C3 2.119(6) 2_666 ?
Fe0B C4 2.119(6) 2_666 ?
Fe0B C4 2.119(6) . ?
Fe0B C5 2.123(6) 2_666 ?
Fe0B C5 2.122(6) . ?
S01 O1 1.398(7) . ?
S01 O2 1.416(5) . ?
N1 C10 1.134(9) . ?
N2 C20 1.147(9) . ?
N3 C30 1.148(9) . ?
N4 C40 1.124(9) . ?
N5 C50 1.125(10) . ?
C1 C2 1.439(8) . ?
C1 C5 1.436(8) . ?
C2 C3 1.438(8) . ?
C3 C4 1.427(8) . ?
C4 C5 1.437(9) . ?
C10 C11 1.445(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 C21 1.453(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 C31 1.453(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 C41 1.441(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 C51 1.453(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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 N1 174.5(2) . . ?
C2 Hg2 N2 174.5(2) . . ?
C3 Hg3 N3 171.2(2) . . ?
C4 Hg4 N4 175.4(2) . . ?
C5 Hg5 N5 175.0(2) . . ?
F10 Sb1 F11 91.1(2) . . ?
F10 Sb1 F12 89.3(2) . . ?
F10 Sb1 F14 86.8(2) . . ?
F12 Sb1 F11 87.8(2) . . ?
F12 Sb1 F14 90.0(2) . . ?
F13 Sb1 F10 177.4(2) . . ?
F13 Sb1 F11 91.2(2) . . ?
F13 Sb1 F12 89.5(2) . . ?
F13 Sb1 F14 90.9(2) . . ?
F14 Sb1 F11 177.0(2) . . ?
F15 Sb1 F10 90.5(2) . . ?
F15 Sb1 F11 90.6(2) . . ?
F15 Sb1 F12 178.3(2) . . ?
F15 Sb1 F13 90.7(2) . . ?
F15 Sb1 F14 91.7(2) . . ?
F20 Sb2 F21 92.1(2) . . ?
F20 Sb2 F22 90.4(2) . . ?
F20 Sb2 F23 176.7(2) . . ?
F20 Sb2 F24 90.9(2) . . ?
F21 Sb2 F22 88.7(2) . . ?
F21 Sb2 F23 89.1(2) . . ?
F21 Sb2 F24 176.1(2) . . ?
F23 Sb2 F22 86.5(2) . . ?
F24 Sb2 F22 88.8(2) . . ?
F24 Sb2 F23 87.8(2) . . ?
F25 Sb2 F20 91.9(2) . . ?
F25 Sb2 F21 91.7(2) . . ?
F25 Sb2 F22 177.7(2) . . ?
F25 Sb2 F23 91.2(2) . . ?
F25 Sb2 F24 90.7(2) . . ?
F30 Sb3 F31 90.4(3) . . ?
F30 Sb3 F32 179.4(2) . . ?
F30 Sb3 F33 90.0(2) . . ?
F30 Sb3 F34 90.2(2) . . ?
F30 Sb3 F35 90.2(2) . . ?
F31 Sb3 F32 89.7(2) . . ?
F31 Sb3 F33 90.7(3) . . ?
F31 Sb3 F34 88.4(2) . . ?
F32 Sb3 F33 90.6(2) . . ?
F32 Sb3 F34 89.2(2) . . ?
F33 Sb3 F34 179.1(2) . . ?
F35 Sb3 F31 177.9(2) . . ?
F35 Sb3 F32 89.7(2) . . ?
F35 Sb3 F33 91.3(2) . . ?
F35 Sb3 F34 89.6(2) . . ?
F40 Sb4 F41 88.0(2) . . ?
F42 Sb4 F40 89.3(4) . . ?
F42 Sb4 F41 89.4(2) . . ?
F43 Sb4 F40 177.2(3) . . ?
F43 Sb4 F41 89.7(2) . . ?
F43 Sb4 F42 89.2(4) . . ?
F43 Sb4 F44 90.0(3) . . ?
F43 Sb4 F45 92.7(4) . . ?
F44 Sb4 F40 92.3(3) . . ?
F44 Sb4 F41 178.3(2) . . ?
F44 Sb4 F42 88.9(3) . . ?
F44 Sb4 F45 92.3(3) . . ?
F45 Sb4 F40 88.8(3) . . ?
F45 Sb4 F41 89.4(2) . . ?
F45 Sb4 F42 177.8(3) . . ?
F1 Sb7 F1 180.0(3) . 2_667 ?
F2 Sb7 F1 89.6(2) . . ?
F2 Sb7 F1 89.6(2) 2_667 2_667 ?
F2 Sb7 F1 90.4(2) 2_667 . ?
F2 Sb7 F1 90.4(2) . 2_667 ?
F2 Sb7 F2 180.0 2_667 . ?
F2 Sb7 F3 90.9(2) . 2_667 ?
F2 Sb7 F3 89.1(2) . . ?
F2 Sb7 F3 89.1(2) 2_667 2_667 ?
F2 Sb7 F3 90.9(2) 2_667 . ?
F3 Sb7 F1 89.9(3) . 2_667 ?
F3 Sb7 F1 89.9(3) 2_667 . ?
F3 Sb7 F1 90.1(3) 2_667 2_667 ?
F3 Sb7 F1 90.1(3) . . ?
F3 Sb7 F3 180.0 . 2_667 ?
F6 Sb61 F16 87.1(8) . . ?
F6 Sb61 F94 171.3(8) . . ?
F16 Sb61 F94 85.4(9) . . ?
F18 Sb61 F6 98.2(10) . . ?
F18 Sb61 F16 174.1(11) . . ?
F18 Sb61 F26 98.2(10) . . ?
F18 Sb61 F94 89.5(12) . . ?
F26 Sb61 F6 87.6(7) . . ?
F26 Sb61 F16 84.5(8) . . ?
F26 Sb61 F94 87.3(8) . . ?
F51 Sb61 F6 94.7(10) . . ?
F51 Sb61 F16 86.2(12) . . ?
F51 Sb61 F18 90.7(13) . . ?
F51 Sb61 F26 170.3(11) . . ?
F51 Sb61 F94 89.1(11) . . ?
F5 Sb5 F8 92.9(9) . . ?
F5 Sb5 F9 172.7(12) . . ?
F5 Sb5 F17 89.7(9) . . ?
F5 Sb5 F19 97.3(17) . . ?
F5 Sb5 F62 86.2(11) . . ?
F9 Sb5 F8 92.7(11) . . ?
F9 Sb5 F17 86.6(11) . . ?
F9 Sb5 F19 86.6(18) . . ?
F9 Sb5 F62 87.4(12) . . ?
F17 Sb5 F8 80.1(7) . . ?
F17 Sb5 F19 172.6(16) . . ?
F19 Sb5 F8 97.1(15) . . ?
F62 Sb5 F8 168.6(9) . . ?
F62 Sb5 F17 88.5(9) . . ?
F62 Sb5 F19 94.3(15) . . ?
F7 Mo5 F50 90.7(13) . . ?
F7 Mo5 F52 89.1(11) . . ?
F7 Mo5 F53 86.2(12) . . ?
F7 Mo5 F54 170.3(11) . . ?
F7 Mo5 F55 94.7(10) . . ?
F50 Mo5 F52 89.5(12) . . ?
F50 Mo5 F53 174.1(11) . . ?
F50 Mo5 F54 98.2(10) . . ?
F50 Mo5 F55 98.2(10) . . ?
F53 Mo5 F52 85.4(9) . . ?
F54 Mo5 F52 87.3(8) . . ?
F54 Mo5 F53 84.5(8) . . ?
F54 Mo5 F55 87.6(7) . . ?
F55 Mo5 F52 171.3(8) . . ?
F55 Mo5 F53 87.1(8) . . ?
F4 Mo6 F65 97.1(15) . . ?
F60 Mo6 F4 97.3(17) . . ?
F60 Mo6 F63 172.7(12) . . ?
F60 Mo6 F64 89.7(9) . . ?
F60 Mo6 F65 92.9(9) . . ?
F60 Mo6 F66 86.2(11) . . ?
F63 Mo6 F4 86.6(18) . . ?
F63 Mo6 F64 86.6(11) . . ?
F63 Mo6 F65 92.7(11) . . ?
F63 Mo6 F66 87.4(12) . . ?
F64 Mo6 F4 172.6(16) . . ?
F64 Mo6 F65 80.1(7) . . ?
F66 Mo6 F4 94.3(15) . . ?
F66 Mo6 F64 88.5(9) . . ?
F66 Mo6 F65 168.6(9) . . ?
C1 Fe0B C1 180.0 . 2_666 ?
C1 Fe0B C2 140.5(2) . 2_666 ?
C1 Fe0B C2 140.5(2) 2_666 . ?
C1 Fe0B C2 39.5(2) . . ?
C1 Fe0B C2 39.5(2) 2_666 2_666 ?
C2 Fe0B C2 180.0 2_666 . ?
C3 Fe0B C1 113.7(2) 2_666 . ?
C3 Fe0B C1 66.3(2) . . ?
C3 Fe0B C1 113.7(2) . 2_666 ?
C3 Fe0B C1 66.3(2) 2_666 2_666 ?
C3 Fe0B C2 39.6(2) 2_666 2_666 ?
C3 Fe0B C2 140.4(2) 2_666 . ?
C3 Fe0B C2 39.6(2) . . ?
C3 Fe0B C2 140.4(2) . 2_666 ?
C3 Fe0B C3 180.0(3) . 2_666 ?
C3 Fe0B C5 113.7(2) 2_666 . ?
C3 Fe0B C5 66.3(2) . . ?
C3 Fe0B C5 113.7(2) . 2_666 ?
C3 Fe0B C5 66.3(2) 2_666 2_666 ?
C4 Fe0B C1 113.8(2) 2_666 . ?
C4 Fe0B C1 66.2(2) 2_666 2_666 ?
C4 Fe0B C1 66.2(2) . . ?
C4 Fe0B C1 113.8(2) . 2_666 ?
C4 Fe0B C2 66.2(2) 2_666 2_666 ?
C4 Fe0B C2 113.8(2) 2_666 . ?
C4 Fe0B C2 66.2(2) . . ?
C4 Fe0B C2 113.8(2) . 2_666 ?
C4 Fe0B C3 39.4(2) 2_666 2_666 ?
C4 Fe0B C3 39.4(2) . . ?
C4 Fe0B C3 140.6(2) . 2_666 ?
C4 Fe0B C3 140.6(2) 2_666 . ?
C4 Fe0B C4 180.0 2_666 . ?
C4 Fe0B C5 140.4(2) 2_666 . ?
C4 Fe0B C5 39.6(2) . . ?
C4 Fe0B C5 140.4(2) . 2_666 ?
C4 Fe0B C5 39.6(2) 2_666 2_666 ?
C5 Fe0B C1 140.5(2) . 2_666 ?
C5 Fe0B C1 39.5(2) 2_666 2_666 ?
C5 Fe0B C1 140.5(2) 2_666 . ?
C5 Fe0B C1 39.5(2) . . ?
C5 Fe0B C2 113.7(2) 2_666 . ?
C5 Fe0B C2 66.3(2) 2_666 2_666 ?
C5 Fe0B C2 66.3(2) . . ?
C5 Fe0B C2 113.7(2) . 2_666 ?
C5 Fe0B C5 180.0(3) . 2_666 ?
O1 S01 O2 120.6(4) . . ?
C10 N1 Hg1 167.3(6) . . ?
C20 N2 Hg2 164.2(6) . . ?
C30 N3 Hg3 160.8(6) . . ?
C40 N4 Hg4 171.0(6) . . ?
C50 N5 Hg5 168.0(7) . . ?
Hg1 C1 Fe0B 130.7(3) . . ?
C2 C1 Hg1 127.5(4) . . ?
C2 C1 Fe0B 70.3(3) . . ?
C5 C1 Hg1 124.0(4) . . ?
C5 C1 Fe0B 70.0(3) . . ?
C5 C1 C2 108.1(5) . . ?
Hg2 C2 Fe0B 131.2(3) . . ?
C1 C2 Hg2 127.3(4) . . ?
C1 C2 Fe0B 70.2(3) . . ?
C1 C2 C3 107.6(5) . . ?
C3 C2 Hg2 124.7(4) . . ?
C3 C2 Fe0B 69.8(3) . . ?
Hg3 C3 Fe0B 132.8(3) . . ?
C2 C3 Hg3 124.9(4) . . ?
C2 C3 Fe0B 70.7(3) . . ?
C4 C3 Hg3 126.0(4) . . ?
C4 C3 Fe0B 70.3(3) . . ?
C4 C3 C2 108.2(5) . . ?
Hg4 C4 Fe0B 131.1(3) . . ?
C3 C4 Hg4 127.1(5) . . ?
C3 C4 Fe0B 70.3(3) . . ?
C3 C4 C5 108.3(5) . . ?
C5 C4 Hg4 124.2(4) . . ?
C5 C4 Fe0B 70.3(3) . . ?
Hg5 C5 Fe0B 131.6(3) . . ?
C1 C5 Hg5 125.6(4) . . ?
C1 C5 Fe0B 70.5(3) . . ?
C1 C5 C4 107.8(5) . . ?
C4 C5 Hg5 126.0(4) . . ?
C4 C5 Fe0B 70.1(3) . . ?
N1 C10 C11 179.1(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C20 C21 177.8(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C30 C31 178.4(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C40 C41 178.3(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C50 C51 178.3(11) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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 C1 C2 Hg2 0.5(8) . . . . ?
Hg1 C1 C2 Fe0B -126.8(4) . . . . ?
Hg1 C1 C2 C3 173.2(4) . . . . ?
Hg1 C1 C5 Hg5 -1.5(7) . . . . ?
Hg1 C1 C5 Fe0B 126.3(4) . . . . ?
Hg1 C1 C5 C4 -173.2(4) . . . . ?
Hg2 C2 C3 Hg3 2.5(7) . . . . ?
Hg2 C2 C3 Fe0B -126.8(4) . . . . ?
Hg2 C2 C3 C4 172.7(4) . . . . ?
Hg3 C3 C4 Hg4 -2.0(8) . . . . ?
Hg3 C3 C4 Fe0B -129.2(4) . . . . ?
Hg3 C3 C4 C5 170.4(4) . . . . ?
Hg4 C4 C5 Hg5 0.7(7) . . . . ?
Hg4 C4 C5 Fe0B -126.9(4) . . . . ?
Hg4 C4 C5 C1 172.4(4) . . . . ?
Fe0B C1 C2 Hg2 127.3(4) . . . . ?
Fe0B C1 C2 C3 -60.0(4) . . . . ?
Fe0B C1 C5 Hg5 -127.8(4) . . . . ?
Fe0B C1 C5 C4 60.4(4) . . . . ?
Fe0B C2 C3 Hg3 129.3(4) . . . . ?
Fe0B C2 C3 C4 -60.6(4) . . . . ?
Fe0B C3 C4 Hg4 127.2(5) . . . . ?
Fe0B C3 C4 C5 -60.4(4) . . . . ?
Fe0B C4 C5 Hg5 127.6(4) . . . . ?
Fe0B C4 C5 C1 -60.7(4) . . . . ?
C1 C2 C3 Hg3 -170.4(4) . . . . ?
C1 C2 C3 Fe0B 60.2(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C1 C5 Hg5 171.9(4) . . . . ?
C2 C1 C5 Fe0B -60.3(4) . . . . ?
C2 C1 C5 C4 0.1(6) . . . . ?
C2 C3 C4 Hg4 -172.0(4) . . . . ?
C2 C3 C4 Fe0B 60.8(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 Hg5 -172.0(4) . . . . ?
C3 C4 C5 Fe0B 60.4(4) . . . . ?
C3 C4 C5 C1 -0.3(6) . . . . ?
C5 C1 C2 Hg2 -172.6(4) . . . . ?
C5 C1 C2 Fe0B 60.1(4) . . . . ?
C5 C1 C2 C3 0.1(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 554.0 225.6 '2 H6F6S2O4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: HF and SO2 at -80°C'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2_c_final
_database_code_depnum_ccdc_archive 'CCDC 2213962'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_c2_c_final          
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Sb7             2.53 eA-3
RESPONSE: disordered hexafluoroantimonate
;
# Added during the CSD deposition process: Wednesday 19 October 2022 10:21 AM
# end Validation Reply Form

_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   18.7149(8)
_cell_length_b                   36.9102(16)
_cell_length_c                   32.7166(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.377(2)
_cell_angle_gamma                90
_cell_volume                     22533.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.173
_shelx_estimated_absorpt_T_min   0.105
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18394
_reflns_number_total             20131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.040
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN at -30°C'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21_n_final
_database_code_depnum_ccdc_archive 'CCDC 2214089'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_p21_n_final         
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Hg2             3.73 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_2       
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Hg5             3.54 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_3       
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Hg8             3.12 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_4       
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Hg6             3.06 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_5       
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From Hg1             3.06 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_6       
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Hg9             2.98 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_7       
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Hg10            2.67 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
_vrf_PLAT971_p21_n_final_8       
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Hg4             2.65 eA-3
RESPONSE: electron desity close to mercury atoms without chemical meaning
;
# Added during the CSD deposition process: Wednesday 19 October 2022 05:25 PM
# end Validation Reply Form

_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85.333 H100 F8 Fe Hg10 N20 O5.333, 6.333(C2 F3 O2), 1[O2C2F3]'
_chemical_formula_sum            'C100 H100 F30 Fe Hg10 N20 O20'
_chemical_formula_weight         4533.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8907(4)
_cell_length_b                   40.5278(10)
_cell_length_c                   23.0130(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.0010(10)
_cell_angle_gamma                90
_cell_volume                     14895.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.049
_shelx_estimated_absorpt_T_min   0.037
_exptl_absorpt_coefficient_mu    19.591
_exptl_absorpt_correction_T_max  0.7412
_exptl_absorpt_correction_T_min  0.0370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1431 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.0499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            416111
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.182
_diffrn_reflns_theta_max         67.182
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24072
_reflns_number_total             26601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         3.378
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         26601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.052
_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)+(0.0667P)²+228.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C68 \\sim C29-C105
 with sigma of 0.02
 F18-C68 \\sim F18-C105
 with sigma of 0.02
 F19-C68 \\sim F19-C105
 with sigma of 0.02
 C68-F22 \\sim C105-F22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C93) = Uanis(C45) = Uanis(C94)
Uanis(C58) = Uanis(C74) = Uanis(C99) = Uanis(N20) = Uanis(C79) = Uanis(C101)
Uanis(C83) = Uanis(N21) = Uanis(C100) = Uanis(C111) = Uanis(C110) = Uanis(C109)
Uanis(C60) = Uanis(N16) = Uanis(C70)
Uanis(C85) = Uanis(N22) = Uanis(C86)
Uanis(C90) = Uanis(N23) = Uanis(C89)
Uanis(C72) = Uanis(N18) = Uanis(C73)
Uanis(O22) = Uanis(O16)
Uanis(O21) = Uanis(O14)
Uanis(C92) = Uanis(C91) = Uanis(C78) = Uanis(C75)
Uanis(C105) = Uanis(C68) = Uanis(C29)
Uanis(C63A) = Uanis(C63) = Uanis(C54) = Uanis(C40)
4. Others
 Fixed Sof: F4(0.5) F8(0.66667) F10(0.5) F11(0.5) F13(0.5) F15(0.5)
 F17(0.66667) F18(0.6) F19(0.6) F20(0.4) F22(0.6) F24(0.5) F26(0.66667)
 F27(0.33333) F28(0.33333) F29(0.33333) F30(0.5) F31(0.5) F32(0.5) F33(0.4)
 F34(0.4) F35(0.5) F38(0.5) O12(0.5) O13(0.66667) O14(0.66667) O16(0.33333)
 O18(0.33333) O20(0.5) O21(0.66667) O22(0.33333) N16(0.5) N18(0.6) N20(0.5)
 N21(0.5) N22(0.5) N23(0.4) C45(0.5) C58(0.5) H58(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C68(0.6) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C72(0.6) H72A(0.6) H72B(0.6) H72C(0.6) C73(0.6)
 H73A(0.6) H73B(0.6) H73C(0.6) C74(0.5) C75(0.66667) C78(0.66667) C79(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) C89(0.4)
 H89A(0.4) H89B(0.4) H89C(0.4) C90(0.4) H90A(0.4) H90B(0.4) H90C(0.4)
 C91(0.33333) C92(0.33333) C93(0.5) H98(0.5) H98A(0.5) C99(0.5) H99(0.5)
 C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C101(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C105(0.4) H108(0.5) H10G(0.5) C109(0.5) H109(0.5) C110(0.5)
 H110(0.5) C111(0.5) C63A(0.5) H63D(0.5) H63E(0.5) H63F(0.5) F4A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C43(H43),
 C48(H48), C51(H51), C54(H54), C57(H57), C58(H58), C64(H64), C65(H65), C66(H66),
  C76(H76), C84(H84), C87(H87), C88(H88), C96(H96), C98(H98), C98(H98A),
 C99(H99), C106(H106), C107(H107), C108(H108), C108(H10G), C109(H109),
 C110(H110)
5.b Idealised Me refined with everything fixed:
 C100(H10A,H10B,H10C)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C),
 C97(H97A,H97B,H97C), C101(H10D,H10E,H10F), C63A(H63D,H63E,H63F), C69A(H69A,
 H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56470(3) 0.74040(2) 0.40379(2) 0.03533(10) Uani 1 1 d . . . . .
Hg2 Hg 0.57949(3) 0.69072(2) 0.26926(2) 0.03894(10) Uani 1 1 d . . . . .
Hg3 Hg 0.57852(3) 0.67946(2) 0.53688(2) 0.03972(11) Uani 1 1 d . . . . .
Hg4 Hg 0.80926(3) 0.69204(2) 0.59742(2) 0.03848(10) Uani 1 1 d . . . . .
Hg5 Hg 0.80816(3) 0.74741(2) 0.46955(2) 0.03810(10) Uani 1 1 d . . . . .
Hg6 Hg 0.81148(3) 0.69428(2) 0.32867(2) 0.04069(11) Uani 1 1 d . . . . .
Hg7 Hg 0.81229(3) 0.59958(2) 0.53810(2) 0.04201(11) Uani 1 1 d . . . . .
Hg8 Hg 0.60926(3) 0.60167(2) 0.31276(2) 0.04277(11) Uani 1 1 d . . . . .
Hg9 Hg 0.59736(3) 0.59458(2) 0.48170(2) 0.04619(12) Uani 1 1 d . . . . .
Hg10 Hg 0.84471(3) 0.60712(2) 0.38239(2) 0.04505(11) Uani 1 1 d . . . . .
Fe01 Fe 0.70140(9) 0.66507(4) 0.43247(6) 0.0312(3) Uani 1 1 d . . . . .
F1 F 0.5536(5) 0.8009(2) 0.5862(4) 0.086(3) Uani 1 1 d . . . . .
F2 F 0.6765(6) 0.7930(2) 0.6434(4) 0.091(3) Uani 1 1 d . . . . .
F3 F 0.6538(7) 0.82188(19) 0.5630(5) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.782(2) 0.6124(14) 0.1566(13) 0.15(2) Uani 0.5 1 d . . P A 2
F5 F 0.7028(8) 0.8295(2) 0.3356(6) 0.116(4) Uani 1 1 d . . . . .
F6 F 0.6356(9) 0.4894(3) 0.3497(6) 0.138(5) Uani 1 1 d . . . . .
F7 F 0.7056(8) 0.4816(2) 0.4409(6) 0.116(4) Uani 1 1 d . . . . .
F8 F 0.6964(10) 0.6371(3) 0.7442(5) 0.089(4) Uani 0.6667 1 d . . P . .
F9 F 0.6556(9) 0.8094(3) 0.2484(5) 0.141(5) Uani 1 1 d . . . . .
F10 F 0.293(3) 0.6082(12) 0.242(2) 0.135(18) Uani 0.5 1 d . . P B 2
F11 F 1.035(2) 0.5921(9) 0.6492(19) 0.130(15) Uani 0.5 1 d . . P C 2
F12 F 0.7680(10) 0.4900(3) 0.3801(8) 0.154(6) Uani 1 1 d . . . . .
F13 F 0.2833(19) 0.5956(7) 0.1767(14) 0.085(8) Uani 0.5 1 d . . P B 1
F14 F 0.7858(8) 0.8195(3) 0.2932(8) 0.159(6) Uani 1 1 d . . . . .
F15 F 0.685(3) 0.5911(7) 0.1408(12) 0.131(10) Uani 0.5 1 d . . P D 1
F16 F 0.2696(7) 0.6323(4) 0.4914(7) 0.144(5) Uani 1 1 d . . . . .
F17 F 0.5900(13) 0.6122(6) 0.6842(9) 0.141(7) Uani 0.6667 1 d . . P . .
F18 F 1.1196(10) 0.6622(7) 0.3270(8) 0.092(6) Uani 0.6 1 d . . P E 1
F19 F 1.142(2) 0.6799(8) 0.4161(16) 0.095(9) Uani 0.6 1 d . . P E 1
F20 F 1.139(2) 0.6386(7) 0.356(3) 0.163(19) Uani 0.4 1 d . . P F 2
F21 F 0.2680(6) 0.6477(3) 0.1885(7) 0.135(5) Uani 1 1 d . . . . .
F22 F 1.1094(14) 0.6295(4) 0.3965(12) 0.122(7) Uani 0.6 1 d . . P E 1
F23 F 0.3330(9) 0.5898(3) 0.4843(6) 0.134(5) Uani 1 1 d . . . . .
F24 F 0.2860(17) 0.6145(6) 0.2624(13) 0.062(5) Uani 0.5 1 d . . P B 1
F25 F 0.3051(7) 0.6238(2) 0.4109(4) 0.109(4) Uani 1 1 d . . . . .
F26 F 0.7044(13) 0.5877(4) 0.7209(8) 0.125(6) Uani 0.6667 1 d . . P . .
F27 F 0.6321(19) 0.6731(6) 0.9597(14) 0.093(9) Uani 0.3333 1 d . . P . .
F28 F 0.757(2) 0.6640(8) 0.9841(12) 0.101(10) Uani 0.3333 1 d . . P . .
F29 F 0.728(2) 0.7058(8) 0.9460(12) 0.108(11) Uani 0.3333 1 d . . P . .
F30 F 0.729(3) 0.6587(10) 0.1296(12) 0.141(13) Uani 0.5 1 d . . P A 2
F31 F 0.651(3) 0.6207(15) 0.1114(17) 0.13(2) Uani 0.5 1 d . . P A 2
F32 F 0.677(3) 0.6392(12) 0.1122(19) 0.118(18) Uani 0.5 1 d . . P D 1
F33 F 1.090(3) 0.6820(10) 0.293(2) 0.156(17) Uani 0.4 1 d . . P F 2
F34 F 1.143(5) 0.6883(18) 0.397(4) 0.18(4) Uani 0.4 1 d . . P F 2
F35 F 1.0822(18) 0.5940(7) 0.6579(11) 0.083(8) Uani 0.5 1 d . . P C 1
F36 F 1.0927(7) 0.6193(2) 0.7388(4) 0.098(3) Uani 1 1 d . . . . .
F37 F 1.1065(7) 0.6431(3) 0.6579(4) 0.099(3) Uani 1 1 d . . . . .
F38 F 0.290(3) 0.6023(14) 0.1524(17) 0.17(2) Uani 0.5 1 d . . P B 2
O1 O 0.5689(5) 0.74964(18) 0.5221(3) 0.0419(16) Uani 1 1 d . . . . .
O2 O 0.8005(6) 0.7634(2) 0.3525(4) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.4046(5) 0.66950(19) 0.4952(4) 0.0537(19) Uani 1 1 d . . . . .
O4 O 0.4319(5) 0.65344(19) 0.2162(4) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.4487(6) 0.6014(2) 0.2500(4) 0.058(2) Uani 1 1 d . . . . .
O6 O 0.6334(7) 0.6417(2) 0.2143(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.6601(5) 0.7592(2) 0.3243(4) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.4750(5) 0.6231(2) 0.5277(4) 0.058(2) Uani 1 1 d . . . . .
O9 O 0.7092(5) 0.7571(2) 0.5488(4) 0.0539(19) Uani 1 1 d . . . . .
O10 O 0.7661(8) 0.5512(3) 0.4238(5) 0.086(3) Uani 1 1 d . . . . .
O11 O 0.9599(6) 0.6643(3) 0.6604(5) 0.084(3) Uani 1 1 d . . . . .
O12 O 0.9232(18) 0.6079(6) 0.6479(10) 0.081(9) Uani 0.5 1 d . . P G 1
O13 O 0.9522(11) 0.6435(4) 0.3359(9) 0.074(5) Uani 0.6667 1 d . . P H 1
O14 O 0.6798(13) 0.6128(5) 0.5988(8) 0.111(5) Uani 0.6667 1 d . . P . .
O15 O 0.6274(8) 0.5477(2) 0.3978(5) 0.079(3) Uani 1 1 d . . . . .
O16 O 0.640(2) 0.6375(9) 0.868(2) 0.109(10) Uani 0.3333 1 d . . P I .
O17 O 0.7687(9) 0.6313(3) 0.2623(4) 0.111(5) Uani 1 1 d . . . . .
O18 O 0.997(2) 0.6349(7) 0.3672(18) 0.070(9) Uani 0.3333 1 d . . P H 2
O19 O 0.9785(5) 0.6940(2) 0.3570(4) 0.059(2) Uani 1 1 d . . . . .
O20 O 0.898(3) 0.6235(9) 0.6636(14) 0.120(14) Uani 0.5 1 d . . P G 2
O21 O 0.7426(13) 0.6477(5) 0.6470(8) 0.111(5) Uani 0.6667 1 d . . P . .
O22 O 0.719(2) 0.6764(9) 0.853(2) 0.109(10) Uani 0.3333 1 d . . P I 2
N1 N 0.6182(6) 0.5626(2) 0.2544(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.8279(5) 0.7192(2) 0.6805(4) 0.0411(19) Uani 1 1 d . . . . .
N3 N 0.5541(5) 0.7161(2) 0.1845(4) 0.0416(19) Uani 1 1 d . . . . .
N4 N 0.5661(7) 0.6914(3) 0.6226(4) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.8102(6) 0.7122(3) 0.2420(4) 0.052(2) Uani 1 1 d . . . . .
N6 N 0.8895(6) 0.5701(2) 0.3380(4) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.8146(7) 0.5546(2) 0.5836(5) 0.055(2) Uani 1 1 d . . . . .
N8 N 0.8386(6) 0.7975(2) 0.4862(4) 0.052(2) Uani 1 1 d . . . . .
N9 N 0.5210(6) 0.7892(2) 0.3915(4) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.5869(8) 0.5538(3) 0.5343(6) 0.071(3) Uani 1 1 d . . . . .
N11 N 0.5236(6) 0.7692(2) 0.0239(4) 0.047(2) Uani 1 1 d . . . . .
N12 N 0.4048(7) 0.8810(3) 0.3540(6) 0.067(3) Uani 1 1 d . . . . .
N13 N 0.8583(7) 0.7773(3) 0.8368(4) 0.061(3) Uani 1 1 d . . . . .
N14 N 0.8329(6) 0.7601(3) 0.0872(4) 0.057(3) Uani 1 1 d . . . . .
N15 N 0.9629(9) 0.4957(3) 0.2421(7) 0.088(4) Uani 1 1 d . . . . .
N16 N 0.5822(19) 0.4722(7) 0.6405(12) 0.055(4) Uani 0.5 1 d . . P J 1
N17 N 0.9530(12) 0.8884(3) 0.5391(6) 0.108(6) Uani 1 1 d . . . . .
N18 N 0.819(2) 0.4667(9) 0.6828(17) 0.067(5) Uani 0.6 1 d . . P K 1
N19 N 0.5282(9) 0.7247(4) 0.7816(5) 0.090(5) Uani 1 1 d . . . . .
N20 N 0.657(2) 0.4859(10) 0.149(2) 0.144(11) Uani 0.5 1 d . . P L 1
N21 N 0.624(2) 0.4725(9) 0.1689(15) 0.113(7) Uani 0.5 1 d . . P L 2
N22 N 0.588(4) 0.4765(16) 0.660(3) 0.17(2) Uani 0.5 1 d . . P J 2
N23 N 0.840(5) 0.4640(17) 0.672(4) 0.114(19) Uani 0.4 1 d . . P K 2
C1 C 0.7997(6) 0.6757(2) 0.5105(4) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5965(6) 0.6726(2) 0.3560(4) 0.0327(19) Uani 1 1 d . . . . .
C3 C 0.6004(6) 0.6356(3) 0.4335(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.5931(6) 0.6686(3) 0.4542(4) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.7993(6) 0.6973(2) 0.4618(4) 0.0312(19) Uani 1 1 d . . . . .
C6 C 0.8137(6) 0.6443(2) 0.4307(4) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.5909(7) 0.6917(2) 0.4058(4) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.8070(6) 0.6782(3) 0.4118(4) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.6040(6) 0.6384(2) 0.3716(4) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.8471(6) 0.7512(3) 0.6822(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.853080 0.760755 0.646180 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8078(6) 0.6423(3) 0.4914(4) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.5308(6) 0.7676(2) 0.1304(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.522203 0.790707 0.131211 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5191(7) 0.8072(3) 0.3410(5) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.544059 0.798021 0.313205 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4841(8) 0.8371(3) 0.3284(6) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.487962 0.848859 0.293664 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5181(7) 0.8048(3) 0.0240(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.471513 0.811486 0.037879 0.070 Uiso 1 1 calc R U . . .
H15B H 0.508695 0.813147 -0.017746 0.070 Uiso 1 1 calc R U . . .
H15C H 0.570519 0.813967 0.051736 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8588(6) 0.7715(3) 0.7324(4) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.873664 0.793962 0.730683 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5320(6) 0.7519(2) 0.0758(4) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.5549(7) 0.7008(3) 0.1326(5) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.562757 0.677563 0.133631 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8197(8) 0.7064(3) 0.7321(5) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.807421 0.683554 0.732511 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9025(8) 0.5385(3) 0.3600(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.893284 0.533602 0.397645 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8029(8) 0.5529(3) 0.6392(5) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.791144 0.572753 0.656718 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6368(7) 0.7639(3) 0.5474(5) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.5448(7) 0.7170(3) 0.0789(4) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.546341 0.705207 0.043596 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8281(8) 0.7243(3) 0.7836(5) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.820160 0.713943 0.818305 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6125(8) 0.7152(3) 0.6570(5) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.653853 0.725488 0.643431 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7585(7) 0.7363(3) 0.2129(5) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.716323 0.743048 0.229417 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7618(7) 0.7519(3) 0.1609(5) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.721402 0.768216 0.141798 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8328(10) 0.5260(3) 0.5615(7) 0.073(4) Uani 1 1 d . . . . .
H28 H 0.842840 0.526043 0.523202 0.088 Uiso 1 1 calc R U . . .
C29 C 1.0047(9) 0.6663(3) 0.3555(5) 0.056(2) Uani 1 1 d D . . . .
C30 C 0.5422(6) 0.7489(3) 0.1819(4) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.541706 0.759888 0.218256 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4080(7) 0.6266(3) 0.2273(5) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.8486(7) 0.7585(3) 0.7862(5) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.7259(9) 0.7738(3) 0.3305(5) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.8768(9) 0.8140(3) 0.4510(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.879001 0.803733 0.414396 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4421(8) 0.8330(3) 0.4183(5) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.416021 0.841500 0.445952 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8699(8) 0.7027(4) 0.2175(5) 0.064(4) Uani 1 1 d . . . . .
H36 H 0.906798 0.685171 0.236052 0.077 Uiso 1 1 calc R U . . .
C37 C 0.9283(9) 0.5136(3) 0.3299(7) 0.068(4) Uani 1 1 d . . . . .
H37 H 0.937353 0.492091 0.347394 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4112(7) 0.6392(3) 0.5008(5) 0.047(3) Uani 1 1 d . . . . .
C39 C 0.6306(9) 0.7954(3) 0.5851(6) 0.061(3) Uani 1 1 d . . . . .
C40 C 0.9050(9) 0.5762(3) 0.2851(6) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.897833 0.598125 0.269686 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9415(10) 0.5195(3) 0.2732(7) 0.068(4) Uani 1 1 d . . . . .
C42 C 0.5337(9) 0.7529(3) -0.0297(5) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.519096 0.768389 -0.064333 0.091 Uiso 1 1 calc R U . . .
H42B H 0.496779 0.733656 -0.040434 0.091 Uiso 1 1 calc R U . . .
H42C H 0.591994 0.745866 -0.020395 0.091 Uiso 1 1 calc R U . . .
C43 C 0.4807(7) 0.8027(3) 0.4287(5) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.479421 0.790432 0.463590 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4416(8) 0.8515(3) 0.3654(6) 0.056(3) Uani 1 1 d . . . . .
C45 C 0.711(3) 0.6293(11) 0.1571(16) 0.076(4) Uani 0.5 1 d . . P A 2
C46 C 0.8244(6) 0.7438(3) 0.1360(5) 0.048(3) Uani 1 1 d . . . . .
C47 C 0.5389(8) 0.7127(4) 0.7292(6) 0.070(4) Uani 1 1 d . . . . .
C48 C 0.6034(9) 0.7253(4) 0.7103(5) 0.063(3) Uani 1 1 d . . . . .
H48 H 0.641173 0.741004 0.735142 0.076 Uiso 1 1 calc R U . . .
C49 C 0.8352(10) 0.7655(4) 0.8883(5) 0.068(4) Uani 1 1 d . . . . .
H49A H 0.774163 0.763635 0.876230 0.102 Uiso 1 1 calc R U . . .
H49B H 0.855322 0.780996 0.922622 0.102 Uiso 1 1 calc R U . . .
H49C H 0.860577 0.743776 0.900940 0.102 Uiso 1 1 calc R U . . .
C50 C 0.5821(10) 0.4994(4) 0.6083(9) 0.092(6) Uani 1 1 d . . . . .
C51 C 0.5611(11) 0.5562(4) 0.5819(8) 0.101(7) Uani 1 1 d . . . . .
H51 H 0.541299 0.577097 0.589725 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3616(14) 0.8952(4) 0.3933(10) 0.119(8) Uani 1 1 d . . . . .
H52A H 0.318726 0.879808 0.396864 0.178 Uiso 1 1 calc R U . . .
H52B H 0.334995 0.916025 0.375448 0.178 Uiso 1 1 calc R U . . .
H52C H 0.401932 0.899459 0.434185 0.178 Uiso 1 1 calc R U . . .
C53 C 0.4063(12) 0.9002(4) 0.2990(9) 0.102(6) Uani 1 1 d . . . . .
H53A H 0.461185 0.910770 0.307503 0.153 Uiso 1 1 calc R U . . .
H53B H 0.362653 0.917211 0.289581 0.153 Uiso 1 1 calc R U . . .
H53C H 0.396184 0.885345 0.263753 0.153 Uiso 1 1 calc R U . . .
C54 C 0.9310(9) 0.5522(3) 0.2516(6) 0.064(2) Uani 1 1 d . . . . .
H54 H 0.941545 0.557909 0.214777 0.077 Uiso 1 1 calc R U . . .
C55 C 0.3129(9) 0.6212(3) 0.2073(8) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.7175(10) 0.8079(4) 0.2997(7) 0.069(4) Uani 1 1 d . . . . .
C57 C 0.6054(9) 0.4957(4) 0.5571(8) 0.079(5) Uani 1 1 d . . . . .
H57 H 0.622846 0.474769 0.546935 0.095 Uiso 1 1 calc R U . . .
C58 C 0.568(4) 0.5199(19) 0.179(4) 0.144(11) Uani 0.5 1 d . . P L 1
H58 H 0.520300 0.508366 0.153039 0.173 Uiso 0.5 1 calc R U P L 1
C59 C 0.7758(8) 0.7867(4) 0.0573(6) 0.073(4) Uani 1 1 d . . . . .
H59A H 0.720413 0.777443 0.035587 0.109 Uiso 1 1 calc R U . . .
H59B H 0.797364 0.797901 0.027782 0.109 Uiso 1 1 calc R U . . .
H59C H 0.771431 0.802470 0.088272 0.109 Uiso 1 1 calc R U . . .
C60 C 0.6057(18) 0.4391(7) 0.6244(13) 0.055(4) Uani 0.5 1 d . . P J 1
H60A H 0.577503 0.434981 0.580529 0.083 Uiso 0.5 1 calc R U P J 1
H60B H 0.588671 0.422345 0.648624 0.083 Uiso 0.5 1 calc R U P J 1
H60C H 0.666472 0.438111 0.633308 0.083 Uiso 0.5 1 calc R U P J 1
C61 C 0.7022(13) 0.4988(4) 0.3916(9) 0.090(5) Uani 1 1 d . . . . .
C62 C 0.9003(9) 0.7516(4) 0.0630(6) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.954491 0.754887 0.095052 0.108 Uiso 1 1 calc R U . . .
H62B H 0.896754 0.765690 0.027697 0.108 Uiso 1 1 calc R U . . .
H62C H 0.894791 0.728401 0.050066 0.108 Uiso 1 1 calc R U . . .
C63 C 0.982(2) 0.4976(7) 0.1923(13) 0.064(2) Uani 0.5 1 d . . P M 1
H63A H 0.933307 0.492153 0.156911 0.096 Uiso 0.5 1 calc R U P M 1
H63B H 1.027678 0.482053 0.194643 0.096 Uiso 0.5 1 calc R U P M 1
H63C H 1.000857 0.520099 0.187758 0.096 Uiso 0.5 1 calc R U P M 1
C64 C 0.8780(9) 0.7184(4) 0.1654(5) 0.068(4) Uani 1 1 d . . . . .
H64 H 0.921007 0.711599 0.149908 0.081 Uiso 1 1 calc R U . . .
C65 C 0.4923(10) 0.6889(6) 0.6942(7) 0.099(7) Uani 1 1 d . . . . .
H65 H 0.448016 0.679390 0.705625 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5070(12) 0.6775(5) 0.6414(6) 0.099(7) Uani 1 1 d . . . . .
H66 H 0.474664 0.659804 0.618616 0.119 Uiso 1 1 calc R U . . .
C67 C 0.3302(11) 0.6203(4) 0.4720(8) 0.082(4) Uani 1 1 d . . . . .
C68 C 1.0956(12) 0.6600(6) 0.3782(10) 0.056(2) Uani 0.6 1 d D . P E 1
C70 C 0.5532(17) 0.4753(6) 0.6946(12) 0.055(4) Uani 0.5 1 d . . P J 1
H70A H 0.568856 0.497077 0.713486 0.083 Uiso 0.5 1 calc R U P J 1
H70B H 0.579357 0.458114 0.724625 0.083 Uiso 0.5 1 calc R U P J 1
H70C H 0.492167 0.472879 0.681462 0.083 Uiso 0.5 1 calc R U P J 1
C71 C 0.4564(12) 0.7147(9) 0.7986(9) 0.171(14) Uani 1 1 d . . . . .
H71A H 0.407564 0.712288 0.761453 0.256 Uiso 1 1 calc R U . . .
H71B H 0.444674 0.731525 0.825320 0.256 Uiso 1 1 calc R U . . .
H71C H 0.468221 0.693608 0.820464 0.256 Uiso 1 1 calc R U . . .
C72 C 0.8374(19) 0.4355(7) 0.6596(13) 0.067(5) Uani 0.6 1 d . . P K 1
H72A H 0.837004 0.417924 0.688737 0.100 Uiso 0.6 1 calc R U P K 1
H72B H 0.892794 0.436639 0.654630 0.100 Uiso 0.6 1 calc R U P K 1
H72C H 0.795051 0.430863 0.619814 0.100 Uiso 0.6 1 calc R U P K 1
C73 C 0.8034(19) 0.4671(7) 0.7427(14) 0.067(5) Uani 0.6 1 d . . P K 1
H73A H 0.746980 0.475566 0.736878 0.100 Uiso 0.6 1 calc R U P K 1
H73B H 0.844741 0.481404 0.771528 0.100 Uiso 0.6 1 calc R U P K 1
H73C H 0.808341 0.444667 0.759378 0.100 Uiso 0.6 1 calc R U P K 1
C74 C 0.641(4) 0.5104(19) 0.181(4) 0.144(11) Uani 0.5 1 d . . P L 1
C75 C 0.6732(14) 0.6174(5) 0.7015(10) 0.068(3) Uani 0.6667 1 d . . P . .
C76 C 0.5603(13) 0.5307(5) 0.6220(11) 0.121(9) Uani 1 1 d . . . . .
H76 H 0.545227 0.534635 0.657751 0.146 Uiso 1 1 calc R U . . .
C77 C 0.5854(15) 0.7490(6) 0.8205(8) 0.127(9) Uani 1 1 d . . . . .
H77A H 0.642142 0.739831 0.835268 0.191 Uiso 1 1 calc R U . . .
H77B H 0.567161 0.754409 0.855679 0.191 Uiso 1 1 calc R U . . .
H77C H 0.585170 0.769038 0.796611 0.191 Uiso 1 1 calc R U . . .
C78 C 0.7031(15) 0.6293(5) 0.6424(10) 0.068(3) Uani 0.6667 1 d . . P . .
C79 C 0.747(3) 0.4735(12) 0.164(3) 0.144(11) Uani 0.5 1 d . . P L 1
H79A H 0.753319 0.462078 0.128678 0.216 Uiso 0.5 1 calc R U P L 1
H79B H 0.759342 0.458119 0.199180 0.216 Uiso 0.5 1 calc R U P L 1
H79C H 0.785390 0.492221 0.175364 0.216 Uiso 0.5 1 calc R U P L 1
C80 C 0.9532(19) 0.9028(5) 0.5990(9) 0.149(12) Uani 1 1 d . . . . .
H80A H 0.978179 0.887024 0.632161 0.223 Uiso 1 1 calc R U . . .
H80B H 0.895535 0.907601 0.597135 0.223 Uiso 1 1 calc R U . . .
H80C H 0.985933 0.923253 0.606880 0.223 Uiso 1 1 calc R U . . .
C81 C 0.9946(17) 0.9054(5) 0.5026(8) 0.141(11) Uani 1 1 d . . . . .
H81A H 0.952969 0.913546 0.464904 0.212 Uiso 1 1 calc R U . . .
H81B H 1.032929 0.890182 0.492000 0.212 Uiso 1 1 calc R U . . .
H81C H 1.026393 0.924002 0.526044 0.212 Uiso 1 1 calc R U . . .
C82 C 0.9179(10) 0.8601(3) 0.5224(6) 0.069(4) Uani 1 1 d . . . . .
C83 C 0.697(3) 0.4567(11) 0.1706(17) 0.113(7) Uani 0.5 1 d . . P L 2
H83A H 0.736204 0.457252 0.212595 0.169 Uiso 0.5 1 calc R U P L 2
H83B H 0.721342 0.467712 0.142785 0.169 Uiso 0.5 1 calc R U P L 2
H83C H 0.683967 0.433672 0.157717 0.169 Uiso 0.5 1 calc R U P L 2
C84 C 0.6031(8) 0.5229(3) 0.5202(7) 0.066(4) Uani 1 1 d . . . . .
H84 H 0.613563 0.519522 0.482510 0.080 Uiso 1 1 calc R U . . .
C85 C 0.593(4) 0.4429(16) 0.641(3) 0.17(2) Uani 0.5 1 d . . P J 2
H85A H 0.537528 0.435839 0.613924 0.252 Uiso 0.5 1 calc R U P J 2
H85B H 0.611061 0.428588 0.676979 0.252 Uiso 0.5 1 calc R U P J 2
H85C H 0.633089 0.441407 0.618271 0.252 Uiso 0.5 1 calc R U P J 2
C86 C 0.595(3) 0.4890(14) 0.730(3) 0.17(2) Uani 0.5 1 d . . P J 2
H86A H 0.641066 0.504577 0.744711 0.252 Uiso 0.5 1 calc R U P J 2
H86B H 0.604009 0.469937 0.757140 0.252 Uiso 0.5 1 calc R U P J 2
H86C H 0.542073 0.499893 0.728011 0.252 Uiso 0.5 1 calc R U P J 2
C87 C 0.8069(10) 0.5242(3) 0.6715(7) 0.074(4) Uani 1 1 d . . . . .
H87 H 0.797665 0.524632 0.710039 0.088 Uiso 1 1 calc R U . . .
C88 C 0.8375(10) 0.4960(3) 0.5930(8) 0.081(5) Uani 1 1 d . . . . .
H88 H 0.849845 0.476211 0.575592 0.097 Uiso 1 1 calc R U . . .
C89 C 0.863(4) 0.4349(12) 0.636(3) 0.114(19) Uani 0.4 1 d . . P K 2
H89A H 0.913942 0.424263 0.662488 0.170 Uiso 0.4 1 calc R U P K 2
H89B H 0.871645 0.443378 0.599079 0.170 Uiso 0.4 1 calc R U P K 2
H89C H 0.816866 0.418812 0.624964 0.170 Uiso 0.4 1 calc R U P K 2
C90 C 0.833(4) 0.4611(12) 0.729(3) 0.114(19) Uani 0.4 1 d . . P K 2
H90A H 0.773877 0.462746 0.725824 0.170 Uiso 0.4 1 calc R U P K 2
H90B H 0.864769 0.478829 0.754961 0.170 Uiso 0.4 1 calc R U P K 2
H90C H 0.855220 0.439692 0.746239 0.170 Uiso 0.4 1 calc R U P K 2
C91 C 0.680(3) 0.6650(11) 0.878(2) 0.068(3) Uani 0.3333 1 d . . P . .
C92 C 0.696(3) 0.6773(10) 0.941(2) 0.068(3) Uani 0.3333 1 d . . P I .
C93 C 0.722(3) 0.6213(11) 0.1533(16) 0.076(4) Uani 0.5 1 d . . P D 1
C94 C 0.7046(10) 0.6334(4) 0.2176(5) 0.076(4) Uani 1 1 d . . . . .
C95 C 0.8243(10) 0.4951(4) 0.6485(8) 0.082(5) Uani 1 1 d . . . . .
C96 C 0.9122(9) 0.8446(3) 0.4659(5) 0.065(4) Uani 1 1 d . . . . .
H96 H 0.933352 0.855731 0.437674 0.078 Uiso 1 1 calc R U . . .
C97 C 0.8690(10) 0.8131(3) 0.8344(5) 0.068(4) Uani 1 1 d . . . . .
H97A H 0.916397 0.817854 0.819930 0.102 Uiso 1 1 calc R U . . .
H97B H 0.879941 0.822463 0.875483 0.102 Uiso 1 1 calc R U . . .
H97C H 0.817976 0.822878 0.806029 0.102 Uiso 1 1 calc R U . . .
C98 C 0.6892(11) 0.5483(6) 0.2596(10) 0.127(9) Uani 1 1 d . . . . .
H98 H 0.736205 0.554672 0.293530 0.152 Uiso 0.5 1 calc R U P N 1
H98A H 0.739892 0.559170 0.281897 0.152 Uiso 0.5 1 calc R U P O 2
C99 C 0.702(4) 0.5265(13) 0.223(3) 0.144(11) Uani 0.5 1 d . . P L 1
H99 H 0.757968 0.521592 0.226219 0.173 Uiso 0.5 1 calc R U P L 1
C100 C 0.534(3) 0.4583(11) 0.1311(17) 0.113(7) Uani 0.5 1 d . . P L 2
H10A H 0.525059 0.459870 0.086980 0.169 Uiso 0.5 1 calc . U P P 2
H10B H 0.490592 0.471106 0.140971 0.169 Uiso 0.5 1 calc . U P Q 2
H10C H 0.530094 0.435114 0.142248 0.169 Uiso 0.5 1 calc . U P R 2
C101 C 0.591(3) 0.4706(11) 0.100(2) 0.144(11) Uani 0.5 1 d . . P L 1
H10D H 0.563750 0.453481 0.117268 0.216 Uiso 0.5 1 calc R U P L 1
H10E H 0.613936 0.460733 0.070441 0.216 Uiso 0.5 1 calc R U P L 1
H10F H 0.548961 0.487355 0.079503 0.216 Uiso 0.5 1 calc R U P L 1
C102 C 0.6989(12) 0.5378(3) 0.4058(7) 0.069(4) Uani 1 1 d . . . . .
C103 C 0.9685(11) 0.6358(4) 0.6638(6) 0.077(5) Uani 1 1 d . . . . .
C104 C 1.0587(15) 0.6221(4) 0.6795(8) 0.092(6) Uani 1 1 d . . . . .
C105 C 1.0918(15) 0.6657(9) 0.3534(17) 0.056(2) Uani 0.4 1 d D . P F 2
C106 C 0.8395(8) 0.8125(3) 0.5385(5) 0.052(3) Uani 1 1 d . . . . .
H106 H 0.813037 0.801618 0.563671 0.063 Uiso 1 1 calc R U . . .
C107 C 0.8752(10) 0.8418(3) 0.5575(6) 0.069(4) Uani 1 1 d . . . . .
H107 H 0.872466 0.850830 0.594852 0.083 Uiso 1 1 calc R U . . .
C108 C 0.5539(9) 0.5476(4) 0.2155(6) 0.068(4) Uani 1 1 d . . . . .
H108 H 0.498637 0.554788 0.210796 0.082 Uiso 0.5 1 calc R U P L 1
H10G H 0.501116 0.557826 0.209088 0.082 Uiso 0.5 1 calc R U P L 2
C109 C 0.693(4) 0.5151(11) 0.231(2) 0.113(7) Uani 0.5 1 d . . P L 2
H109 H 0.743113 0.502234 0.243821 0.135 Uiso 0.5 1 calc R U P L 2
C110 C 0.553(4) 0.5207(17) 0.184(3) 0.113(7) Uani 0.5 1 d . . P L 2
H110 H 0.501343 0.511703 0.158192 0.135 Uiso 0.5 1 calc R U P L 2
C111 C 0.629(4) 0.5053(18) 0.190(3) 0.113(7) Uani 0.5 1 d . . P L 2
C63A C 0.960(2) 0.5066(7) 0.1665(13) 0.064(2) Uani 0.5 1 d . . P M 2
H63D H 0.905413 0.516726 0.144541 0.096 Uiso 0.5 1 calc R U P M 2
H63E H 0.967185 0.486796 0.144471 0.096 Uiso 0.5 1 calc R U P M 2
H63F H 1.004584 0.522380 0.168744 0.096 Uiso 0.5 1 calc R U P M 2
C69A C 0.9655(16) 0.4611(4) 0.2603(13) 0.141(10) Uani 1 1 d . . . . .
H69A H 1.017039 0.456889 0.294510 0.211 Uiso 1 1 calc R U . . .
H69B H 0.964204 0.446998 0.225421 0.211 Uiso 1 1 calc R U . . .
H69C H 0.916924 0.456162 0.273274 0.211 Uiso 1 1 calc R U . . .
F4A F 0.787(3) 0.6210(15) 0.157(2) 0.15(2) Uani 0.5 1 d . . P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N9 2.098(9) . ?
Hg1 C7 2.019(9) . ?
Hg2 N3 2.122(8) . ?
Hg2 C2 2.056(9) . ?
Hg3 N4 2.108(8) . ?
Hg3 C4 2.045(9) . ?
Hg4 O21 2.578(16) . ?
Hg4 N2 2.138(8) . ?
Hg4 C1 2.062(8) . ?
Hg5 N8 2.100(10) . ?
Hg5 C5 2.041(9) . ?
Hg6 N5 2.117(9) . ?
Hg6 C8 2.045(9) . ?
Hg7 Hg9 3.4405(7) . ?
Hg7 O12 2.63(2) . ?
Hg7 N7 2.097(9) . ?
Hg7 C11 2.025(11) . ?
Hg8 O5 2.625(9) . ?
Hg8 N1 2.113(9) . ?
Hg8 C9 2.034(9) . ?
Hg9 N10 2.091(9) . ?
Hg9 C3 2.009(10) . ?
Hg10 N6 2.091(9) . ?
Hg10 C6 2.038(9) . ?
Fe01 C1 2.056(8) . ?
Fe01 C2 2.074(9) . ?
Fe01 C3 2.089(10) . ?
Fe01 C4 2.052(10) . ?
Fe01 C5 2.042(9) . ?
Fe01 C6 2.089(9) . ?
Fe01 C7 2.069(10) . ?
Fe01 C8 2.060(10) . ?
Fe01 C9 2.082(10) . ?
Fe01 C11 2.082(10) . ?
F1 C39 1.327(15) . ?
F2 C39 1.316(15) . ?
F3 C39 1.302(16) . ?
F4 C45 1.39(4) . ?
F5 C56 1.283(18) . ?
F6 C61 1.28(2) . ?
F7 C61 1.32(2) . ?
F8 C75 1.23(2) . ?
F9 C56 1.299(17) . ?
F10 C55 1.10(3) . ?
F11 C104 1.39(3) . ?
F12 C61 1.28(2) . ?
F13 C55 1.26(3) . ?
F14 C56 1.298(17) . ?
F15 C93 1.36(6) . ?
F16 C67 1.33(2) . ?
F17 C75 1.35(3) . ?
F18 C68 1.37(3) . ?
F19 C68 1.26(4) . ?
F20 C105 1.34(4) . ?
F21 C55 1.304(16) . ?
F22 C68 1.30(3) . ?
F23 C67 1.267(19) . ?
F24 C55 1.50(3) . ?
F25 C67 1.336(18) . ?
F26 C75 1.33(2) . ?
F27 C92 1.31(5) . ?
F28 C92 1.30(5) . ?
F29 C92 1.26(5) . ?
F30 C45 1.43(6) . ?
F31 C45 1.25(6) . ?
F32 C93 1.24(6) . ?
F33 C105 1.53(6) . ?
F34 C105 1.43(8) . ?
F35 C104 1.36(3) . ?
F36 C104 1.302(18) . ?
F37 C104 1.37(2) . ?
F38 C55 1.42(4) . ?
O1 C22 1.248(13) . ?
O2 C33 1.268(15) . ?
O3 C38 1.237(13) . ?
O4 C31 1.217(13) . ?
O5 C31 1.246(14) . ?
O6 C94 1.229(17) . ?
O7 C33 1.224(14) . ?
O8 C38 1.239(13) . ?
O9 C22 1.242(13) . ?
O10 C102 1.203(19) . ?
O11 C103 1.163(19) . ?
O12 C103 1.35(3) . ?
O13 C29 1.257(19) . ?
O14 C78 1.16(3) . ?
O15 C102 1.228(19) . ?
O16 C91 1.29(6) . ?
O17 C94 1.231(17) . ?
O18 C29 1.31(3) . ?
O19 C29 1.212(14) . ?
O20 C103 1.30(4) . ?
O21 C78 0.98(3) . ?
O22 C91 1.12(6) . ?
N1 C98 1.302(19) . ?
N1 C108 1.310(16) . ?
N2 C10 1.333(14) . ?
N2 C19 1.344(14) . ?
N3 C18 1.350(13) . ?
N3 C30 1.343(14) . ?
N4 C25 1.327(16) . ?
N4 C66 1.334(17) . ?
N5 C26 1.334(15) . ?
N5 C36 1.362(15) . ?
N6 C20 1.369(15) . ?
N6 C40 1.348(16) . ?
N7 C21 1.358(15) . ?
N7 C28 1.342(16) . ?
N8 C34 1.362(16) . ?
N8 C106 1.344(15) . ?
N9 C13 1.364(13) . ?
N9 C43 1.368(14) . ?
N10 C51 1.307(19) . ?
N10 C84 1.344(18) . ?
N11 C15 1.449(14) . ?
N11 C17 1.350(12) . ?
N11 C42 1.456(14) . ?
N12 C44 1.335(15) . ?
N12 C52 1.45(2) . ?
N12 C53 1.493(19) . ?
N13 C32 1.356(13) . ?
N13 C49 1.444(16) . ?
N13 C97 1.465(17) . ?
N14 C46 1.349(14) . ?
N14 C59 1.460(17) . ?
N14 C62 1.462(15) . ?
N15 C41 1.321(16) . ?
N15 C63 1.29(3) . ?
N15 C63A 1.78(3) . ?
N15 C69A 1.46(2) . ?
N16 C50 1.33(3) . ?
N16 C60 1.48(4) . ?
N16 C70 1.48(4) . ?
N17 C80 1.50(2) . ?
N17 C81 1.43(2) . ?
N17 C82 1.291(18) . ?
N18 C72 1.44(4) . ?
N18 C73 1.49(4) . ?
N18 C95 1.42(4) . ?
N19 C47 1.366(16) . ?
N19 C71 1.45(3) . ?
N19 C77 1.46(3) . ?
N20 C74 1.32(6) . ?
N20 C79 1.53(5) . ?
N20 C101 1.44(5) . ?
N21 C83 1.37(5) . ?
N21 C100 1.60(6) . ?
N21 C111 1.41(7) . ?
N22 C50 1.48(4) . ?
N22 C85 1.44(9) . ?
N22 C86 1.65(8) . ?
N23 C89 1.55(8) . ?
N23 C90 1.35(9) . ?
N23 C95 1.37(6) . ?
C1 C5 1.419(13) . ?
C1 C11 1.446(13) . ?
C2 C7 1.413(12) . ?
C2 C9 1.426(13) . ?
C3 C4 1.437(15) . ?
C3 C9 1.450(13) . ?
C4 C7 1.446(12) . ?
C5 C8 1.427(13) . ?
C6 C8 1.434(14) . ?
C6 C11 1.437(13) . ?
C10 H10 0.9500 . ?
C10 C16 1.377(14) . ?
C12 H12 0.9500 . ?
C12 C17 1.414(14) . ?
C12 C30 1.365(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.337(16) . ?
C14 H14 0.9500 . ?
C14 C44 1.407(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C32 1.405(15) . ?
C17 C23 1.428(14) . ?
C18 H18 0.9500 . ?
C18 C23 1.362(14) . ?
C19 H19 0.9500 . ?
C19 C24 1.358(15) . ?
C20 H20 0.9500 . ?
C20 C37 1.373(17) . ?
C21 H21 0.9500 . ?
C21 C87 1.367(16) . ?
C22 C39 1.565(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C32 1.426(17) . ?
C25 H25 0.9500 . ?
C25 C48 1.349(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(15) . ?
C27 H27 0.9500 . ?
C27 C46 1.397(15) . ?
C28 H28 0.9500 . ?
C28 C88 1.40(2) . ?
C29 C68 1.47(2) . ?
C29 C105 1.49(3) . ?
C30 H30 0.9500 . ?
C31 C55 1.534(18) . ?
C33 C56 1.539(17) . ?
C34 H34 0.9500 . ?
C34 C96 1.373(17) . ?
C35 H35 0.9500 . ?
C35 C43 1.375(15) . ?
C35 C44 1.427(16) . ?
C36 H36 0.9500 . ?
C36 C64 1.402(17) . ?
C37 H37 0.9500 . ?
C37 C41 1.41(2) . ?
C38 C67 1.52(2) . ?
C40 H40 0.9500 . ?
C40 C54 1.397(16) . ?
C41 C54 1.405(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C45 C94 1.44(3) . ?
C46 C64 1.391(17) . ?
C47 C48 1.40(2) . ?
C47 C65 1.34(2) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C57 1.37(2) . ?
C50 C76 1.39(3) . ?
C51 H51 0.9500 . ?
C51 C76 1.386(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C57 H57 0.9500 . ?
C57 C84 1.385(18) . ?
C58 H58 0.9500 . ?
C58 C74 1.28(8) . ?
C58 C108 1.47(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C102 1.62(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.395(19) . ?
C66 H66 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C99 1.33(8) . ?
C75 C78 1.67(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C96 1.418(19) . ?
C82 C107 1.45(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C95 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C95 1.37(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.46(6) . ?
C93 C94 1.67(3) . ?
C93 F4A 1.08(6) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C98 H98A 0.9500 . ?
C98 C99 1.28(5) . ?
C98 C109 1.51(4) . ?
C99 H99 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C103 C104 1.55(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.337(19) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 H10G 0.9500 . ?
C108 C110 1.30(5) . ?
C109 H109 0.9500 . ?
C109 C111 1.24(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.40(8) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?

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
C7 Hg1 N9 171.6(4) . . ?
C2 Hg2 N3 170.9(4) . . ?
C4 Hg3 N4 178.6(4) . . ?
N2 Hg4 O21 85.6(5) . . ?
C1 Hg4 O21 107.4(5) . . ?
C1 Hg4 N2 166.9(4) . . ?
C5 Hg5 N8 170.3(4) . . ?
C8 Hg6 N5 177.0(4) . . ?
O12 Hg7 Hg9 134.7(7) . . ?
N7 Hg7 Hg9 89.0(3) . . ?
N7 Hg7 O12 74.9(5) . . ?
C11 Hg7 Hg9 89.8(3) . . ?
C11 Hg7 O12 107.0(5) . . ?
C11 Hg7 N7 178.1(4) . . ?
N1 Hg8 O5 85.5(3) . . ?
C9 Hg8 O5 96.2(3) . . ?
C9 Hg8 N1 177.9(4) . . ?
N10 Hg9 Hg7 96.1(3) . . ?
C3 Hg9 Hg7 86.9(3) . . ?
C3 Hg9 N10 175.3(4) . . ?
C6 Hg10 N6 174.0(4) . . ?
C1 Fe01 C2 159.1(4) . . ?
C1 Fe01 C3 122.8(4) . . ?
C1 Fe01 C6 67.8(4) . . ?
C1 Fe01 C7 122.9(4) . . ?
C1 Fe01 C8 68.5(4) . . ?
C1 Fe01 C9 159.0(4) . . ?
C1 Fe01 C11 40.9(4) . . ?
C2 Fe01 C3 67.6(4) . . ?
C2 Fe01 C6 125.0(4) . . ?
C2 Fe01 C9 40.2(4) . . ?
C2 Fe01 C11 159.4(4) . . ?
C3 Fe01 C6 121.4(4) . . ?
C4 Fe01 C1 107.7(4) . . ?
C4 Fe01 C2 67.3(4) . . ?
C4 Fe01 C3 40.6(4) . . ?
C4 Fe01 C6 157.0(4) . . ?
C4 Fe01 C7 41.1(4) . . ?
C4 Fe01 C8 161.1(4) . . ?
C4 Fe01 C9 68.2(4) . . ?
C4 Fe01 C11 121.4(4) . . ?
C5 Fe01 C1 40.5(4) . . ?
C5 Fe01 C2 124.2(4) . . ?
C5 Fe01 C3 159.8(4) . . ?
C5 Fe01 C4 124.5(4) . . ?
C5 Fe01 C6 67.7(4) . . ?
C5 Fe01 C7 108.6(4) . . ?
C5 Fe01 C8 40.7(4) . . ?
C5 Fe01 C9 158.7(4) . . ?
C5 Fe01 C11 68.5(4) . . ?
C7 Fe01 C2 39.9(3) . . ?
C7 Fe01 C3 68.9(4) . . ?
C7 Fe01 C6 160.4(4) . . ?
C7 Fe01 C9 68.4(4) . . ?
C7 Fe01 C11 158.2(3) . . ?
C8 Fe01 C2 109.3(4) . . ?
C8 Fe01 C3 157.2(4) . . ?
C8 Fe01 C6 40.4(4) . . ?
C8 Fe01 C7 124.2(4) . . ?
C8 Fe01 C9 122.1(4) . . ?
C8 Fe01 C11 68.7(4) . . ?
C9 Fe01 C3 40.7(4) . . ?
C9 Fe01 C6 107.5(4) . . ?
C9 Fe01 C11 122.2(4) . . ?
C11 Fe01 C3 105.9(4) . . ?
C11 Fe01 C6 40.3(3) . . ?
C31 O5 Hg8 123.9(7) . . ?
C103 O12 Hg7 122.1(12) . . ?
C78 O21 Hg4 149(2) . . ?
C98 N1 Hg8 121.9(9) . . ?
C98 N1 C108 113.0(12) . . ?
C108 N1 Hg8 124.6(9) . . ?
C10 N2 Hg4 119.5(7) . . ?
C10 N2 C19 116.3(9) . . ?
C19 N2 Hg4 124.2(8) . . ?
C18 N3 Hg2 122.2(7) . . ?
C30 N3 Hg2 120.3(7) . . ?
C30 N3 C18 117.4(9) . . ?
C25 N4 Hg3 120.3(8) . . ?
C25 N4 C66 118.2(10) . . ?
C66 N4 Hg3 121.3(9) . . ?
C26 N5 Hg6 121.9(7) . . ?
C26 N5 C36 116.9(10) . . ?
C36 N5 Hg6 120.7(8) . . ?
C20 N6 Hg10 122.0(8) . . ?
C40 N6 Hg10 121.2(8) . . ?
C40 N6 C20 116.8(10) . . ?
C21 N7 Hg7 122.1(8) . . ?
C28 N7 Hg7 122.0(10) . . ?
C28 N7 C21 115.8(11) . . ?
C34 N8 Hg5 120.0(8) . . ?
C106 N8 Hg5 122.1(8) . . ?
C106 N8 C34 116.2(10) . . ?
C13 N9 Hg1 122.0(7) . . ?
C13 N9 C43 116.2(9) . . ?
C43 N9 Hg1 121.1(7) . . ?
C51 N10 Hg9 122.7(10) . . ?
C51 N10 C84 114.9(12) . . ?
C84 N10 Hg9 122.3(10) . . ?
C15 N11 C42 118.4(9) . . ?
C17 N11 C15 120.3(9) . . ?
C17 N11 C42 120.5(9) . . ?
C44 N12 C52 121.9(12) . . ?
C44 N12 C53 119.9(13) . . ?
C52 N12 C53 118.2(12) . . ?
C32 N13 C49 121.9(11) . . ?
C32 N13 C97 120.3(10) . . ?
C49 N13 C97 115.5(9) . . ?
C46 N14 C59 121.4(10) . . ?
C46 N14 C62 120.5(11) . . ?
C59 N14 C62 118.0(10) . . ?
C41 N15 C63A 115.0(14) . . ?
C41 N15 C69A 122.3(16) . . ?
C63 N15 C41 129.1(17) . . ?
C63 N15 C69A 108.7(17) . . ?
C69A N15 C63A 120.6(15) . . ?
C50 N16 C60 124(3) . . ?
C50 N16 C70 117(3) . . ?
C60 N16 C70 118.5(19) . . ?
C81 N17 C80 119.8(15) . . ?
C82 N17 C80 119.0(16) . . ?
C82 N17 C81 121.2(15) . . ?
C72 N18 C73 119(2) . . ?
C95 N18 C72 116(2) . . ?
C95 N18 C73 125(3) . . ?
C47 N19 C71 120.1(17) . . ?
C47 N19 C77 121.9(15) . . ?
C71 N19 C77 117.8(15) . . ?
C74 N20 C79 119(4) . . ?
C74 N20 C101 121(4) . . ?
C101 N20 C79 120(3) . . ?
C83 N21 C100 122(3) . . ?
C83 N21 C111 119(4) . . ?
C111 N21 C100 118(4) . . ?
C50 N22 C86 123(5) . . ?
C85 N22 C50 110(5) . . ?
C85 N22 C86 126(4) . . ?
C90 N23 C89 124(5) . . ?
C90 N23 C95 113(6) . . ?
C95 N23 C89 123(6) . . ?
Fe01 C1 Hg4 134.4(5) . . ?
C5 C1 Hg4 123.2(7) . . ?
C5 C1 Fe01 69.2(5) . . ?
C5 C1 C11 108.3(8) . . ?
C11 C1 Hg4 127.6(7) . . ?
C11 C1 Fe01 70.5(5) . . ?
Hg2 C2 Fe01 133.4(5) . . ?
C7 C2 Hg2 124.6(7) . . ?
C7 C2 Fe01 69.9(5) . . ?
C7 C2 C9 110.6(8) . . ?
C9 C2 Hg2 124.3(7) . . ?
C9 C2 Fe01 70.2(5) . . ?
Hg9 C3 Fe01 130.3(5) . . ?
C4 C3 Hg9 124.5(7) . . ?
C4 C3 Fe01 68.3(5) . . ?
C4 C3 C9 106.7(8) . . ?
C9 C3 Hg9 128.7(7) . . ?
C9 C3 Fe01 69.4(5) . . ?
Hg3 C4 Fe01 128.9(5) . . ?
C3 C4 Hg3 123.9(6) . . ?
C3 C4 Fe01 71.1(6) . . ?
C3 C4 C7 109.4(8) . . ?
C7 C4 Hg3 126.5(7) . . ?
C7 C4 Fe01 70.1(5) . . ?
Hg5 C5 Fe01 133.9(5) . . ?
C1 C5 Hg5 124.2(6) . . ?
C1 C5 Fe01 70.3(5) . . ?
C1 C5 C8 109.0(8) . . ?
C8 C5 Hg5 126.0(7) . . ?
C8 C5 Fe01 70.3(6) . . ?
Hg10 C6 Fe01 134.8(5) . . ?
C8 C6 Hg10 123.5(7) . . ?
C8 C6 Fe01 68.7(5) . . ?
C8 C6 C11 109.0(8) . . ?
C11 C6 Hg10 126.9(7) . . ?
C11 C6 Fe01 69.6(5) . . ?
Hg1 C7 Fe01 133.4(5) . . ?
C2 C7 Hg1 126.1(7) . . ?
C2 C7 Fe01 70.2(5) . . ?
C2 C7 C4 106.1(8) . . ?
C4 C7 Hg1 127.0(7) . . ?
C4 C7 Fe01 68.8(5) . . ?
Hg6 C8 Fe01 126.7(5) . . ?
C5 C8 Hg6 128.4(8) . . ?
C5 C8 Fe01 69.0(5) . . ?
C5 C8 C6 107.1(8) . . ?
C6 C8 Hg6 124.5(7) . . ?
C6 C8 Fe01 70.9(6) . . ?
Hg8 C9 Fe01 129.2(5) . . ?
C2 C9 Hg8 124.3(7) . . ?
C2 C9 Fe01 69.6(5) . . ?
C2 C9 C3 107.2(8) . . ?
C3 C9 Hg8 128.4(7) . . ?
C3 C9 Fe01 69.9(5) . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C16 124.9(10) . . ?
C16 C10 H10 117.6 . . ?
Hg7 C11 Fe01 126.9(5) . . ?
C1 C11 Hg7 129.2(7) . . ?
C1 C11 Fe01 68.6(5) . . ?
C6 C11 Hg7 124.2(7) . . ?
C6 C11 Fe01 70.1(5) . . ?
C6 C11 C1 106.6(8) . . ?
C17 C12 H12 120.5 . . ?
C30 C12 H12 120.5 . . ?
C30 C12 C17 119.0(9) . . ?
N9 C13 H13 118.1 . . ?
C14 C13 N9 123.8(11) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C44 121.3(11) . . ?
C44 C14 H14 119.3 . . ?
N11 C15 H15A 109.5 . . ?
N11 C15 H15B 109.5 . . ?
N11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 120.3 . . ?
C10 C16 C32 119.4(11) . . ?
C32 C16 H16 120.3 . . ?
N11 C17 C12 121.7(9) . . ?
N11 C17 C23 121.8(9) . . ?
C12 C17 C23 116.5(8) . . ?
N3 C18 H18 118.4 . . ?
N3 C18 C23 123.2(11) . . ?
C23 C18 H18 118.4 . . ?
N2 C19 H19 118.2 . . ?
N2 C19 C24 123.6(12) . . ?
C24 C19 H19 118.2 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C37 122.8(12) . . ?
C37 C20 H20 118.6 . . ?
N7 C21 H21 118.0 . . ?
N7 C21 C87 123.9(13) . . ?
C87 C21 H21 118.0 . . ?
O1 C22 C39 114.8(9) . . ?
O9 C22 O1 131.1(10) . . ?
O9 C22 C39 114.1(11) . . ?
C17 C23 H23 120.2 . . ?
C18 C23 C17 119.7(10) . . ?
C18 C23 H23 120.2 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C32 120.7(11) . . ?
C32 C24 H24 119.6 . . ?
N4 C25 H25 118.6 . . ?
N4 C25 C48 122.8(12) . . ?
C48 C25 H25 118.6 . . ?
N5 C26 H26 117.7 . . ?
N5 C26 C27 124.6(11) . . ?
C27 C26 H26 117.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C46 120.2(11) . . ?
C46 C27 H27 119.9 . . ?
N7 C28 H28 118.9 . . ?
N7 C28 C88 122.2(16) . . ?
C88 C28 H28 118.9 . . ?
O13 C29 C68 122.2(16) . . ?
O18 C29 C105 99(2) . . ?
O19 C29 O13 118.0(15) . . ?
O19 C29 O18 146(2) . . ?
O19 C29 C68 119.8(14) . . ?
O19 C29 C105 112.9(18) . . ?
N3 C30 C12 124.3(9) . . ?
N3 C30 H30 117.8 . . ?
C12 C30 H30 117.8 . . ?
O4 C31 O5 130.2(11) . . ?
O4 C31 C55 116.7(10) . . ?
O5 C31 C55 113.0(10) . . ?
N13 C32 C16 122.2(11) . . ?
N13 C32 C24 122.8(10) . . ?
C16 C32 C24 115.1(9) . . ?
O2 C33 C56 114.4(11) . . ?
O7 C33 O2 129.2(11) . . ?
O7 C33 C56 115.8(12) . . ?
N8 C34 H34 118.5 . . ?
N8 C34 C96 123.1(12) . . ?
C96 C34 H34 118.5 . . ?
C43 C35 H35 120.3 . . ?
C43 C35 C44 119.3(10) . . ?
C44 C35 H35 120.3 . . ?
N5 C36 H36 119.5 . . ?
N5 C36 C64 121.0(12) . . ?
C64 C36 H36 119.5 . . ?
C20 C37 H37 119.7 . . ?
C20 C37 C41 120.7(12) . . ?
C41 C37 H37 119.7 . . ?
O3 C38 O8 127.5(12) . . ?
O3 C38 C67 114.6(11) . . ?
O8 C38 C67 117.9(12) . . ?
F1 C39 C22 112.9(11) . . ?
F2 C39 F1 104.5(11) . . ?
F2 C39 C22 112.4(11) . . ?
F3 C39 F1 106.9(11) . . ?
F3 C39 F2 107.8(12) . . ?
F3 C39 C22 111.9(11) . . ?
N6 C40 H40 118.0 . . ?
N6 C40 C54 124.0(13) . . ?
C54 C40 H40 118.0 . . ?
N15 C41 C37 121.9(13) . . ?
N15 C41 C54 121.5(14) . . ?
C54 C41 C37 116.6(11) . . ?
N11 C42 H42A 109.5 . . ?
N11 C42 H42B 109.5 . . ?
N11 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C35 123.4(10) . . ?
N9 C43 H43 118.3 . . ?
C35 C43 H43 118.3 . . ?
N12 C44 C14 123.3(12) . . ?
N12 C44 C35 120.8(12) . . ?
C14 C44 C35 115.9(10) . . ?
F4 C45 F30 96(4) . . ?
F4 C45 C94 114(3) . . ?
F30 C45 C94 115(3) . . ?
F31 C45 F4 109(4) . . ?
F31 C45 F30 95(4) . . ?
F31 C45 C94 123(4) . . ?
N14 C46 C27 121.8(11) . . ?
N14 C46 C64 122.6(10) . . ?
C64 C46 C27 115.6(10) . . ?
N19 C47 C48 119.1(15) . . ?
C65 C47 N19 124.6(14) . . ?
C65 C47 C48 116.3(11) . . ?
C25 C48 C47 120.3(13) . . ?
C25 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N16 C50 C57 116(2) . . ?
N16 C50 C76 126(2) . . ?
C57 C50 N22 131(3) . . ?
C57 C50 C76 118.0(14) . . ?
C76 C50 N22 110(3) . . ?
N10 C51 H51 117.3 . . ?
N10 C51 C76 125.5(17) . . ?
C76 C51 H51 117.3 . . ?
N12 C52 H52A 109.5 . . ?
N12 C52 H52B 109.5 . . ?
N12 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C54 C41 119.1(13) . . ?
C40 C54 H54 120.4 . . ?
C41 C54 H54 120.4 . . ?
F10 C55 F21 111(3) . . ?
F10 C55 F38 109(3) . . ?
F10 C55 C31 113(3) . . ?
F13 C55 F21 114.1(18) . . ?
F13 C55 F24 98.5(19) . . ?
F13 C55 C31 118.0(19) . . ?
F21 C55 F24 97.3(16) . . ?
F21 C55 F38 101(3) . . ?
F21 C55 C31 115.0(11) . . ?
F24 C55 C31 110.3(16) . . ?
F38 C55 C31 107(2) . . ?
F5 C56 F9 106.5(15) . . ?
F5 C56 F14 101.1(14) . . ?
F5 C56 C33 108.9(12) . . ?
F9 C56 C33 112.9(11) . . ?
F14 C56 F9 111.1(15) . . ?
F14 C56 C33 115.2(13) . . ?
C50 C57 H57 120.6 . . ?
C50 C57 C84 118.8(16) . . ?
C84 C57 H57 120.6 . . ?
C74 C58 H58 118.8 . . ?
C74 C58 C108 122(5) . . ?
C108 C58 H58 118.7 . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N16 C60 H60A 109.5 . . ?
N16 C60 H60B 109.5 . . ?
N16 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F6 C61 F7 105.8(17) . . ?
F6 C61 C102 111.4(15) . . ?
F7 C61 C102 109.8(15) . . ?
F12 C61 F6 111.9(19) . . ?
F12 C61 F7 103.4(16) . . ?
F12 C61 C102 114.0(16) . . ?
N14 C62 H62A 109.5 . . ?
N14 C62 H62B 109.5 . . ?
N14 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N15 C63 H63A 109.5 . . ?
N15 C63 H63B 109.5 . . ?
N15 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C36 C64 H64 119.2 . . ?
C46 C64 C36 121.6(11) . . ?
C46 C64 H64 119.2 . . ?
C47 C65 H65 119.2 . . ?
C47 C65 C66 121.7(14) . . ?
C66 C65 H65 119.2 . . ?
N4 C66 C65 120.5(14) . . ?
N4 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
F16 C67 F25 107.5(15) . . ?
F16 C67 C38 110.6(14) . . ?
F23 C67 F16 104.8(15) . . ?
F23 C67 F25 108.4(15) . . ?
F23 C67 C38 115.5(14) . . ?
F25 C67 C38 109.8(12) . . ?
F18 C68 C29 104.6(16) . . ?
F19 C68 F18 105(3) . . ?
F19 C68 F22 112(3) . . ?
F19 C68 C29 119(2) . . ?
F22 C68 F18 105(2) . . ?
F22 C68 C29 109(2) . . ?
N16 C70 H70A 109.5 . . ?
N16 C70 H70B 109.5 . . ?
N16 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N19 C71 H71A 109.5 . . ?
N19 C71 H71B 109.5 . . ?
N19 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N18 C72 H72A 109.5 . . ?
N18 C72 H72B 109.5 . . ?
N18 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N18 C73 H73A 109.5 . . ?
N18 C73 H73B 109.5 . . ?
N18 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N20 C74 C99 122(6) . . ?
C58 C74 N20 125(6) . . ?
C58 C74 C99 113(5) . . ?
F8 C75 F17 112(2) . . ?
F8 C75 F26 109.3(19) . . ?
F8 C75 C78 111.3(19) . . ?
F17 C75 C78 111.6(17) . . ?
F26 C75 F17 103(2) . . ?
F26 C75 C78 110.0(18) . . ?
C50 C76 H76 121.0 . . ?
C51 C76 C50 118.0(17) . . ?
C51 C76 H76 121.0 . . ?
N19 C77 H77A 109.5 . . ?
N19 C77 H77B 109.5 . . ?
N19 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 C78 C75 116(2) . . ?
O21 C78 O14 124(3) . . ?
O21 C78 C75 120(2) . . ?
N20 C79 H79A 109.5 . . ?
N20 C79 H79B 109.5 . . ?
N20 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N17 C80 H80A 109.5 . . ?
N17 C80 H80B 109.5 . . ?
N17 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N17 C81 H81A 109.5 . . ?
N17 C81 H81B 109.5 . . ?
N17 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N17 C82 C96 123.5(14) . . ?
N17 C82 C107 123.5(14) . . ?
C96 C82 C107 112.9(12) . . ?
N21 C83 H83A 109.5 . . ?
N21 C83 H83B 109.5 . . ?
N21 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 C57 124.2(16) . . ?
N10 C84 H84 117.9 . . ?
C57 C84 H84 117.9 . . ?
N22 C85 H85A 109.5 . . ?
N22 C85 H85B 109.5 . . ?
N22 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N22 C86 H86A 109.5 . . ?
N22 C86 H86B 109.5 . . ?
N22 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C21 C87 H87 119.9 . . ?
C95 C87 C21 120.2(15) . . ?
C95 C87 H87 119.9 . . ?
C28 C88 H88 119.8 . . ?
C95 C88 C28 120.4(14) . . ?
C95 C88 H88 119.8 . . ?
N23 C89 H89A 109.5 . . ?
N23 C89 H89B 109.5 . . ?
N23 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N23 C90 H90A 109.5 . . ?
N23 C90 H90B 109.5 . . ?
N23 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O16 C91 C92 114(5) . . ?
O22 C91 O16 128(5) . . ?
O22 C91 C92 115(5) . . ?
F27 C92 C91 112(4) . . ?
F28 C92 F27 103(4) . . ?
F28 C92 C91 118(4) . . ?
F29 C92 F27 118(4) . . ?
F29 C92 F28 96(4) . . ?
F29 C92 C91 110(4) . . ?
F15 C93 C94 104(3) . . ?
F32 C93 F15 104(5) . . ?
F32 C93 C94 105(3) . . ?
F4A C93 F15 113(4) . . ?
F4A C93 F32 115(6) . . ?
F4A C93 C94 114(4) . . ?
O6 C94 O17 130.3(11) . . ?
O6 C94 C45 111(2) . . ?
O6 C94 C93 118.5(19) . . ?
O17 C94 C45 119(2) . . ?
O17 C94 C93 111.2(19) . . ?
N23 C95 C88 109(4) . . ?
C87 C95 N18 115(2) . . ?
C87 C95 N23 133(4) . . ?
C87 C95 C88 117.5(13) . . ?
C88 C95 N18 127(2) . . ?
C34 C96 C82 121.5(12) . . ?
C34 C96 H96 119.3 . . ?
C82 C96 H96 119.3 . . ?
N13 C97 H97A 109.5 . . ?
N13 C97 H97B 109.5 . . ?
N13 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N1 C98 H98 116.9 . . ?
N1 C98 H98A 119.0 . . ?
N1 C98 C109 122(3) . . ?
C99 C98 N1 126(3) . . ?
C99 C98 H98 116.9 . . ?
C109 C98 H98A 119.0 . . ?
C74 C99 H99 118.0 . . ?
C98 C99 C74 124(5) . . ?
C98 C99 H99 118.0 . . ?
N21 C100 H10A 109.5 . . ?
N21 C100 H10B 109.5 . . ?
N21 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N20 C101 H10D 109.5 . . ?
N20 C101 H10E 109.5 . . ?
N20 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O10 C102 O15 132.6(15) . . ?
O10 C102 C61 114.8(16) . . ?
O15 C102 C61 112.6(15) . . ?
O11 C103 O12 140(2) . . ?
O11 C103 O20 107(3) . . ?
O11 C103 C104 117.5(14) . . ?
O12 C103 C104 101(2) . . ?
O20 C103 C104 134(2) . . ?
F11 C104 C103 96(2) . . ?
F35 C104 F37 96.3(18) . . ?
F35 C104 C103 127(2) . . ?
F36 C104 F11 114(2) . . ?
F36 C104 F35 103.2(17) . . ?
F36 C104 F37 108.8(17) . . ?
F36 C104 C103 109.9(14) . . ?
F37 C104 F11 118(2) . . ?
F37 C104 C103 110.2(13) . . ?
F20 C105 F33 103(4) . . ?
F20 C105 F34 106(4) . . ?
F20 C105 C29 126(3) . . ?
F34 C105 F33 101(4) . . ?
F34 C105 C29 110(4) . . ?
C29 C105 F33 107(2) . . ?
N8 C106 H106 117.7 . . ?
C107 C106 N8 124.5(12) . . ?
C107 C106 H106 117.7 . . ?
C82 C107 H107 119.2 . . ?
C106 C107 C82 121.6(12) . . ?
C106 C107 H107 119.2 . . ?
N1 C108 C58 120(3) . . ?
N1 C108 H108 120.1 . . ?
N1 C108 H10G 115.6 . . ?
C58 C108 H108 120.1 . . ?
C110 C108 N1 129(3) . . ?
C110 C108 H10G 115.6 . . ?
C98 C109 H109 121.3 . . ?
C111 C109 C98 117(5) . . ?
C111 C109 H109 121.3 . . ?
C108 C110 H110 121.2 . . ?
C108 C110 C111 118(5) . . ?
C111 C110 H110 121.1 . . ?
C109 C111 N21 120(6) . . ?
C109 C111 C110 119(5) . . ?
C110 C111 N21 116(5) . . ?
N15 C63A H63D 109.5 . . ?
N15 C63A H63E 109.5 . . ?
N15 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
N15 C69A H69A 109.5 . . ?
N15 C69A H69B 109.5 . . ?
N15 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?

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 N9 C13 C14 173.0(9) . . . . ?
Hg1 N9 C43 C35 -171.9(9) . . . . ?
Hg2 N3 C18 C23 -175.1(9) . . . . ?
Hg2 N3 C30 C12 175.7(8) . . . . ?
Hg2 C2 C7 Hg1 0.3(13) . . . . ?
Hg2 C2 C7 Fe01 -129.6(7) . . . . ?
Hg2 C2 C7 C4 170.7(7) . . . . ?
Hg2 C2 C9 Hg8 5.5(12) . . . . ?
Hg2 C2 C9 Fe01 129.7(7) . . . . ?
Hg2 C2 C9 C3 -170.2(7) . . . . ?
Hg3 N4 C25 C48 175.7(10) . . . . ?
Hg3 N4 C66 C65 -171.4(15) . . . . ?
Hg3 C4 C7 Hg1 -4.8(14) . . . . ?
Hg3 C4 C7 Fe01 124.3(8) . . . . ?
Hg3 C4 C7 C2 -175.0(7) . . . . ?
Hg4 O21 C78 O14 24(6) . . . . ?
Hg4 O21 C78 C75 -162(3) . . . . ?
Hg4 N2 C10 C16 178.5(8) . . . . ?
Hg4 N2 C19 C24 -176.9(9) . . . . ?
Hg4 C1 C5 Hg5 0.0(11) . . . . ?
Hg4 C1 C5 Fe01 -130.3(7) . . . . ?
Hg4 C1 C5 C8 169.8(7) . . . . ?
Hg4 C1 C11 Hg7 10.8(13) . . . . ?
Hg4 C1 C11 Fe01 131.7(8) . . . . ?
Hg4 C1 C11 C6 -168.2(7) . . . . ?
Hg5 N8 C34 C96 -167.6(11) . . . . ?
Hg5 N8 C106 C107 164.8(11) . . . . ?
Hg5 C5 C8 Hg6 -9.8(13) . . . . ?
Hg5 C5 C8 Fe01 -130.6(7) . . . . ?
Hg5 C5 C8 C6 168.5(7) . . . . ?
Hg6 N5 C26 C27 171.1(10) . . . . ?
Hg6 N5 C36 C64 -169.4(11) . . . . ?
Hg7 O12 C103 O11 46(4) . . . . ?
Hg7 O12 C103 C104 -120.0(19) . . . . ?
Hg7 N7 C21 C87 -177.5(11) . . . . ?
Hg7 N7 C28 C88 177.5(11) . . . . ?
Hg8 O5 C31 O4 18.4(17) . . . . ?
Hg8 O5 C31 C55 -165.7(9) . . . . ?
Hg8 N1 C98 C99 -174(4) . . . . ?
Hg8 N1 C98 C109 163(3) . . . . ?
Hg8 N1 C108 C58 -177(5) . . . . ?
Hg8 N1 C108 C110 -169(4) . . . . ?
Hg9 N10 C51 C76 -173.6(18) . . . . ?
Hg9 N10 C84 C57 173.0(11) . . . . ?
Hg9 C3 C4 Hg3 0.1(13) . . . . ?
Hg9 C3 C4 Fe01 124.9(8) . . . . ?
Hg9 C3 C4 C7 -175.3(7) . . . . ?
Hg9 C3 C9 Hg8 -1.1(14) . . . . ?
Hg9 C3 C9 Fe01 -125.8(8) . . . . ?
Hg9 C3 C9 C2 174.3(7) . . . . ?
Hg10 N6 C20 C37 177.0(10) . . . . ?
Hg10 N6 C40 C54 -176.7(11) . . . . ?
Hg10 C6 C8 Hg6 8.6(12) . . . . ?
Hg10 C6 C8 Fe01 130.5(7) . . . . ?
Hg10 C6 C8 C5 -169.8(7) . . . . ?
Hg10 C6 C11 Hg7 -9.6(13) . . . . ?
Hg10 C6 C11 Fe01 -131.4(8) . . . . ?
Hg10 C6 C11 C1 169.5(7) . . . . ?
Fe01 C1 C5 Hg5 130.3(7) . . . . ?
Fe01 C1 C5 C8 -59.9(7) . . . . ?
Fe01 C1 C11 Hg7 -120.8(8) . . . . ?
Fe01 C1 C11 C6 60.1(7) . . . . ?
Fe01 C2 C7 Hg1 129.9(8) . . . . ?
Fe01 C2 C7 C4 -59.8(7) . . . . ?
Fe01 C2 C9 Hg8 -124.2(8) . . . . ?
Fe01 C2 C9 C3 60.1(7) . . . . ?
Fe01 C3 C4 Hg3 -124.7(7) . . . . ?
Fe01 C3 C4 C7 59.9(7) . . . . ?
Fe01 C3 C9 Hg8 124.7(8) . . . . ?
Fe01 C3 C9 C2 -59.9(7) . . . . ?
Fe01 C4 C7 Hg1 -129.1(8) . . . . ?
Fe01 C4 C7 C2 60.7(7) . . . . ?
Fe01 C5 C8 Hg6 120.8(8) . . . . ?
Fe01 C5 C8 C6 -60.9(7) . . . . ?
Fe01 C6 C8 Hg6 -121.9(7) . . . . ?
Fe01 C6 C8 C5 59.7(6) . . . . ?
Fe01 C6 C11 Hg7 121.7(7) . . . . ?
Fe01 C6 C11 C1 -59.2(6) . . . . ?
F4 C45 C94 O6 -165(4) . . . . ?
F4 C45 C94 O17 21(6) . . . . ?
F6 C61 C102 O10 -151.4(17) . . . . ?
F6 C61 C102 O15 31(2) . . . . ?
F7 C61 C102 O10 91.8(19) . . . . ?
F7 C61 C102 O15 -85.8(19) . . . . ?
F8 C75 C78 O14 -176(2) . . . . ?
F8 C75 C78 O21 10(3) . . . . ?
F12 C61 C102 O10 -24(2) . . . . ?
F12 C61 C102 O15 158.7(17) . . . . ?
F15 C93 C94 O6 -73(3) . . . . ?
F15 C93 C94 O17 106(3) . . . . ?
F17 C75 C78 O14 -51(3) . . . . ?
F17 C75 C78 O21 135(3) . . . . ?
F26 C75 C78 O14 63(3) . . . . ?
F26 C75 C78 O21 -111(3) . . . . ?
F30 C45 C94 O6 86(4) . . . . ?
F30 C45 C94 O17 -88(3) . . . . ?
F31 C45 C94 O6 -30(6) . . . . ?
F31 C45 C94 O17 157(4) . . . . ?
F32 C93 C94 O6 36(6) . . . . ?
F32 C93 C94 O17 -145(4) . . . . ?
O1 C22 C39 F1 2.9(15) . . . . ?
O1 C22 C39 F2 120.8(12) . . . . ?
O1 C22 C39 F3 -117.7(12) . . . . ?
O2 C33 C56 F5 -104.3(15) . . . . ?
O2 C33 C56 F9 137.6(15) . . . . ?
O2 C33 C56 F14 8(2) . . . . ?
O3 C38 C67 F16 -52.0(16) . . . . ?
O3 C38 C67 F23 -170.7(14) . . . . ?
O3 C38 C67 F25 66.4(17) . . . . ?
O4 C31 C55 F10 -138(3) . . . . ?
O4 C31 C55 F13 130(2) . . . . ?
O4 C31 C55 F21 -9(2) . . . . ?
O4 C31 C55 F24 -118.1(14) . . . . ?
O4 C31 C55 F38 102(3) . . . . ?
O5 C31 C55 F10 46(3) . . . . ?
O5 C31 C55 F13 -47(2) . . . . ?
O5 C31 C55 F21 174.1(14) . . . . ?
O5 C31 C55 F24 65.3(17) . . . . ?
O5 C31 C55 F38 -75(3) . . . . ?
O7 C33 C56 F5 83.7(15) . . . . ?
O7 C33 C56 F9 -34(2) . . . . ?
O7 C33 C56 F14 -163.6(15) . . . . ?
O8 C38 C67 F16 126.8(14) . . . . ?
O8 C38 C67 F23 8(2) . . . . ?
O8 C38 C67 F25 -114.8(14) . . . . ?
O9 C22 C39 F1 -175.9(11) . . . . ?
O9 C22 C39 F2 -58.0(15) . . . . ?
O9 C22 C39 F3 63.5(15) . . . . ?
O11 C103 C104 F11 -152(2) . . . . ?
O11 C103 C104 F35 -145(2) . . . . ?
O11 C103 C104 F36 90.1(17) . . . . ?
O11 C103 C104 F37 -29.8(19) . . . . ?
O12 C103 C104 F35 25(2) . . . . ?
O12 C103 C104 F36 -100.2(17) . . . . ?
O12 C103 C104 F37 139.9(15) . . . . ?
O13 C29 C68 F18 88(2) . . . . ?
O13 C29 C68 F19 -155(3) . . . . ?
O13 C29 C68 F22 -24(3) . . . . ?
O16 C91 C92 F27 -41(5) . . . . ?
O16 C91 C92 F28 78(6) . . . . ?
O16 C91 C92 F29 -174(4) . . . . ?
O18 C29 C105 F20 7(5) . . . . ?
O18 C29 C105 F33 128(3) . . . . ?
O18 C29 C105 F34 -123(4) . . . . ?
O19 C29 C68 F18 -94(2) . . . . ?
O19 C29 C68 F19 23(3) . . . . ?
O19 C29 C68 F22 153.8(18) . . . . ?
O19 C29 C105 F20 175(4) . . . . ?
O19 C29 C105 F33 -64(3) . . . . ?
O19 C29 C105 F34 46(4) . . . . ?
O20 C103 C104 F11 43(3) . . . . ?
O20 C103 C104 F36 -75(3) . . . . ?
O20 C103 C104 F37 165(2) . . . . ?
O22 C91 C92 F27 157(4) . . . . ?
O22 C91 C92 F28 -84(6) . . . . ?
O22 C91 C92 F29 24(6) . . . . ?
N1 C98 C99 C74 -14(11) . . . . ?
N1 C98 C109 C111 17(7) . . . . ?
N1 C108 C110 C111 -2(8) . . . . ?
N2 C10 C16 C32 -1.5(16) . . . . ?
N2 C19 C24 C32 -1.6(19) . . . . ?
N3 C18 C23 C17 -0.6(18) . . . . ?
N4 C25 C48 C47 -5(2) . . . . ?
N5 C26 C27 C46 -2(2) . . . . ?
N5 C36 C64 C46 -1(2) . . . . ?
N6 C20 C37 C41 -1(2) . . . . ?
N6 C40 C54 C41 1(2) . . . . ?
N7 C21 C87 C95 1(2) . . . . ?
N7 C28 C88 C95 -1(2) . . . . ?
N8 C34 C96 C82 6(2) . . . . ?
N8 C106 C107 C82 -1(2) . . . . ?
N9 C13 C14 C44 -3.8(19) . . . . ?
N10 C51 C76 C50 -5(4) . . . . ?
N11 C17 C23 C18 178.4(11) . . . . ?
N14 C46 C64 C36 177.5(14) . . . . ?
N15 C41 C54 C40 177.4(15) . . . . ?
N16 C50 C57 C84 177.3(18) . . . . ?
N16 C50 C76 C51 -178(2) . . . . ?
N17 C82 C96 C34 177.7(16) . . . . ?
N17 C82 C107 C106 179.9(16) . . . . ?
N19 C47 C48 C25 -176.3(13) . . . . ?
N19 C47 C65 C66 -179.6(18) . . . . ?
N20 C74 C99 C98 -173(7) . . . . ?
N22 C50 C57 C84 -171(4) . . . . ?
N22 C50 C76 C51 173(3) . . . . ?
C1 C5 C8 Hg6 -179.4(7) . . . . ?
C1 C5 C8 Fe01 59.9(7) . . . . ?
C1 C5 C8 C6 -1.1(11) . . . . ?
C3 C4 C7 Hg1 170.5(7) . . . . ?
C3 C4 C7 Fe01 -60.5(7) . . . . ?
C3 C4 C7 C2 0.2(12) . . . . ?
C4 C3 C9 Hg8 -177.0(7) . . . . ?
C4 C3 C9 Fe01 58.3(7) . . . . ?
C4 C3 C9 C2 -1.6(11) . . . . ?
C5 C1 C11 Hg7 -179.9(7) . . . . ?
C5 C1 C11 Fe01 -59.1(6) . . . . ?
C5 C1 C11 C6 1.0(11) . . . . ?
C7 C2 C9 Hg8 177.5(7) . . . . ?
C7 C2 C9 Fe01 -58.3(7) . . . . ?
C7 C2 C9 C3 1.8(12) . . . . ?
C8 C6 C11 Hg7 179.2(7) . . . . ?
C8 C6 C11 Fe01 57.4(7) . . . . ?
C8 C6 C11 C1 -1.7(11) . . . . ?
C9 C2 C7 Hg1 -171.6(7) . . . . ?
C9 C2 C7 Fe01 58.5(7) . . . . ?
C9 C2 C7 C4 -1.3(12) . . . . ?
C9 C3 C4 Hg3 176.3(7) . . . . ?
C9 C3 C4 Fe01 -59.0(7) . . . . ?
C9 C3 C4 C7 0.9(12) . . . . ?
C10 N2 C19 C24 1.5(17) . . . . ?
C10 C16 C32 N13 -179.2(10) . . . . ?
C10 C16 C32 C24 1.3(15) . . . . ?
C11 C1 C5 Hg5 -169.8(6) . . . . ?
C11 C1 C5 Fe01 59.9(7) . . . . ?
C11 C1 C5 C8 0.0(11) . . . . ?
C11 C6 C8 Hg6 -179.9(7) . . . . ?
C11 C6 C8 Fe01 -58.0(7) . . . . ?
C11 C6 C8 C5 1.7(11) . . . . ?
C12 C17 C23 C18 0.2(15) . . . . ?
C13 N9 C43 C35 -1.9(17) . . . . ?
C13 C14 C44 N12 -179.0(12) . . . . ?
C13 C14 C44 C35 2.9(18) . . . . ?
C15 N11 C17 C12 3.7(15) . . . . ?
C15 N11 C17 C23 -174.5(10) . . . . ?
C17 C12 C30 N3 -0.5(15) . . . . ?
C18 N3 C30 C12 0.1(16) . . . . ?
C19 N2 C10 C16 0.1(15) . . . . ?
C19 C24 C32 N13 -179.3(12) . . . . ?
C19 C24 C32 C16 0.1(17) . . . . ?
C20 N6 C40 C54 2(2) . . . . ?
C20 C37 C41 N15 -177.1(15) . . . . ?
C20 C37 C41 C54 3(2) . . . . ?
C21 N7 C28 C88 2(2) . . . . ?
C21 C87 C95 N18 -174(2) . . . . ?
C21 C87 C95 N23 173(5) . . . . ?
C21 C87 C95 C88 0(2) . . . . ?
C25 N4 C66 C65 3(3) . . . . ?
C26 N5 C36 C64 2(2) . . . . ?
C26 C27 C46 N14 -175.7(12) . . . . ?
C26 C27 C46 C64 3.1(19) . . . . ?
C27 C46 C64 C36 -1(2) . . . . ?
C28 N7 C21 C87 -1(2) . . . . ?
C28 C88 C95 N18 173(2) . . . . ?
C28 C88 C95 N23 -175(4) . . . . ?
C28 C88 C95 C87 0(2) . . . . ?
C30 N3 C18 C23 0.5(16) . . . . ?
C30 C12 C17 N11 -177.9(10) . . . . ?
C30 C12 C17 C23 0.3(14) . . . . ?
C34 N8 C106 C107 -0.3(19) . . . . ?
C36 N5 C26 C27 -0.3(19) . . . . ?
C37 C41 C54 C40 -3(2) . . . . ?
C40 N6 C20 C37 -1.4(19) . . . . ?
C42 N11 C17 C12 173.6(10) . . . . ?
C42 N11 C17 C23 -4.6(16) . . . . ?
C43 N9 C13 C14 3.1(16) . . . . ?
C43 C35 C44 N12 -179.9(12) . . . . ?
C43 C35 C44 C14 -1.8(18) . . . . ?
C44 C35 C43 N9 1.4(19) . . . . ?
C47 C65 C66 N4 -3(3) . . . . ?
C48 C47 C65 C66 -1(3) . . . . ?
C49 N13 C32 C16 170.2(11) . . . . ?
C49 N13 C32 C24 -10.4(18) . . . . ?
C50 C57 C84 N10 7(2) . . . . ?
C51 N10 C84 C57 -9(2) . . . . ?
C52 N12 C44 C14 -179.8(16) . . . . ?
C52 N12 C44 C35 -2(2) . . . . ?
C53 N12 C44 C14 1(2) . . . . ?
C53 N12 C44 C35 178.9(14) . . . . ?
C57 C50 C76 C51 2(3) . . . . ?
C58 C74 C99 C98 3(13) . . . . ?
C59 N14 C46 C27 -1(2) . . . . ?
C59 N14 C46 C64 -179.9(14) . . . . ?
C60 N16 C50 C57 0(4) . . . . ?
C60 N16 C50 C76 180(2) . . . . ?
C62 N14 C46 C27 178.6(13) . . . . ?
C62 N14 C46 C64 0(2) . . . . ?
C63 N15 C41 C37 -175(2) . . . . ?
C63 N15 C41 C54 5(3) . . . . ?
C65 C47 C48 C25 5(2) . . . . ?
C66 N4 C25 C48 1(2) . . . . ?
C70 N16 C50 C57 -177.1(19) . . . . ?
C70 N16 C50 C76 3(4) . . . . ?
C71 N19 C47 C48 173.2(18) . . . . ?
C71 N19 C47 C65 -8(3) . . . . ?
C72 N18 C95 C87 -180(2) . . . . ?
C72 N18 C95 C88 7(4) . . . . ?
C73 N18 C95 C87 -6(4) . . . . ?
C73 N18 C95 C88 -179(2) . . . . ?
C74 C58 C108 N1 -4(11) . . . . ?
C76 C50 C57 C84 -2(3) . . . . ?
C77 N19 C47 C48 -4(2) . . . . ?
C77 N19 C47 C65 175.2(19) . . . . ?
C79 N20 C74 C58 -169(9) . . . . ?
C79 N20 C74 C99 6(12) . . . . ?
C80 N17 C82 C96 178.2(18) . . . . ?
C80 N17 C82 C107 3(3) . . . . ?
C81 N17 C82 C96 -4(3) . . . . ?
C81 N17 C82 C107 179.9(18) . . . . ?
C83 N21 C111 C109 -29(8) . . . . ?
C83 N21 C111 C110 177(5) . . . . ?
C84 N10 C51 C76 9(3) . . . . ?
C85 N22 C50 C57 -23(7) . . . . ?
C85 N22 C50 C76 168(4) . . . . ?
C86 N22 C50 C57 154(4) . . . . ?
C86 N22 C50 C76 -16(6) . . . . ?
C89 N23 C95 C87 -177(3) . . . . ?
C89 N23 C95 C88 -3(6) . . . . ?
C90 N23 C95 C87 3(8) . . . . ?
C90 N23 C95 C88 176(4) . . . . ?
C96 C82 C107 C106 4(2) . . . . ?
C97 N13 C32 C16 8.2(18) . . . . ?
C97 N13 C32 C24 -172.4(12) . . . . ?
C98 N1 C108 C58 -6(5) . . . . ?
C98 N1 C108 C110 3(5) . . . . ?
C98 C109 C111 N21 -170(5) . . . . ?
C98 C109 C111 C110 -16(9) . . . . ?
C100 N21 C111 C109 163(5) . . . . ?
C100 N21 C111 C110 9(7) . . . . ?
C101 N20 C74 C58 10(14) . . . . ?
C101 N20 C74 C99 -175(7) . . . . ?
C106 N8 C34 C96 -2.2(19) . . . . ?
C107 C82 C96 C34 -6(2) . . . . ?
C108 N1 C98 C99 14(5) . . . . ?
C108 N1 C98 C109 -9(4) . . . . ?
C108 C58 C74 N20 -179(8) . . . . ?
C108 C58 C74 C99 5(14) . . . . ?
C108 C110 C111 N21 165(5) . . . . ?
C108 C110 C111 C109 10(10) . . . . ?
C63A N15 C41 C37 170.1(17) . . . . ?
C63A N15 C41 C54 -10(2) . . . . ?
C69A N15 C41 C37 7(3) . . . . ?
C69A N15 C41 C54 -173.4(18) . . . . ?
F4A C93 C94 O6 163(5) . . . . ?
F4A C93 C94 O17 -18(6) . . . . ?

_smtbx_masks_special_details     ?
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 -0.539 0.000 -0.338 1686.8 804.3 '2 O2C2F3'
2 -0.528 0.500 0.668 1686.8 804.3 '2 O2C2F3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
