# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2004262'
loop_
_audit_author_name
_audit_author_address
'In-Hyeok Park'
;National University of Singapore
South Korea
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H84 O10 S6'
_chemical_formula_weight         1193.66

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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                   20.2460(9)
_cell_length_b                   15.2630(7)
_cell_length_c                   21.6226(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.172(2)
_cell_angle_gamma                90
_cell_volume                     6095.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4603
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.58

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51632
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5986
_reflns_number_gt                3565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5986
_refine_ls_number_parameters     440
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.3753
_refine_ls_wR_factor_gt          0.3368
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_restrained_S_all      1.473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.83541(9) 0.32547(11) 0.18229(8) 0.0489(6) Uani 0.698(3) 1 d D U P A 1
C24 C 0.7510(3) 0.3284(5) 0.1085(4) 0.103(2) Uani 0.698(3) 1 d D U P A 1
H24A H 0.7161 0.3651 0.1174 0.123 Uiso 0.698(3) 1 calc R U P A 1
H24B H 0.7585 0.3540 0.0703 0.123 Uiso 0.698(3) 1 calc R U P A 1
S2 S 0.63633(19) 0.2475(2) 0.01948(19) 0.1311(14) Uani 0.698(3) 1 d D U P A 1
C25 C 0.7223(3) 0.2385(5) 0.0913(4) 0.099(2) Uani 0.698(3) 1 d D U P A 1
H25A H 0.7160 0.2118 0.1297 0.119 Uiso 0.698(3) 1 calc R U P A 1
H25B H 0.7556 0.2022 0.0799 0.119 Uiso 0.698(3) 1 calc R U P A 1
C26 C 0.6189(5) 0.1358(3) -0.0091(4) 0.089(2) Uani 0.698(3) 1 d D U P A 1
H26A H 0.6599 0.1107 -0.0161 0.107 Uiso 0.698(3) 1 calc R U P A 1
H26B H 0.6085 0.0993 0.0231 0.107 Uiso 0.698(3) 1 calc R U P A 1
S1X S 0.7511(4) 0.3546(6) 0.1547(3) 0.176(3) Uani 0.302(3) 1 d D U P A 2
C24X C 0.7439(14) 0.2399(6) 0.1334(6) 0.114(4) Uani 0.302(3) 1 d D U P A 2
H24C H 0.7823 0.2075 0.1695 0.137 Uiso 0.302(3) 1 calc R U P A 2
H24D H 0.6972 0.2176 0.1301 0.137 Uiso 0.302(3) 1 calc R U P A 2
C25X C 0.7501(8) 0.2253(10) 0.0687(8) 0.092(4) Uani 0.302(3) 1 d D U P A 2
H25C H 0.7997 0.2080 0.0773 0.110 Uiso 0.302(3) 1 calc R U P A 2
H25D H 0.7388 0.2796 0.0421 0.110 Uiso 0.302(3) 1 calc R U P A 2
S2X S 0.6878(2) 0.1404(2) 0.02221(18) 0.0481(11) Uani 0.302(3) 1 d D U P A 2
C26X C 0.6030(5) 0.1967(11) -0.0205(10) 0.070(3) Uani 0.302(3) 1 d D U P A 2
H26C H 0.5818 0.2093 0.0119 0.084 Uiso 0.302(3) 1 calc R U P A 2
H26D H 0.6116 0.2526 -0.0383 0.084 Uiso 0.302(3) 1 calc R U P A 2
S3 S 0.46944(9) 0.20033(14) -0.09117(8) 0.0877(6) Uani 1 1 d . . . . .
O1 O 0.7627(2) 0.3456(2) 0.32775(18) 0.0639(10) Uani 1 1 d . . . . .
O2 O 0.61588(19) 0.1698(2) 0.45704(17) 0.0571(9) Uani 1 1 d . . . . .
O3 O 0.60474(19) 0.6036(2) 0.21002(16) 0.0587(9) Uani 1 1 d . . . . .
O4 O 0.6341(2) 0.5132(3) 0.46698(18) 0.0771(12) Uani 1 1 d . . . . .
O5 O 0.37577(18) 0.0714(2) 0.27466(16) 0.0583(9) Uani 1 1 d . . . . .
C1 C 0.6693(2) 0.1686(3) 0.3792(2) 0.0470(11) Uani 1 1 d . . . . .
C2 C 0.7060(2) 0.2117(3) 0.3458(2) 0.0486(11) Uani 1 1 d . . . . .
H2A H 0.7167 0.1815 0.3132 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7270(3) 0.2987(3) 0.3601(2) 0.0516(12) Uani 1 1 d . . . . .
C4 C 0.7117(2) 0.3453(3) 0.4084(2) 0.0479(11) Uani 1 1 d . . . . .
C5 C 0.6758(2) 0.3024(3) 0.4412(2) 0.0469(11) Uani 1 1 d . . . . .
H5A H 0.6656 0.3325 0.4742 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6538(2) 0.2149(3) 0.4269(2) 0.0488(11) Uani 1 1 d . . . . .
C7 C 0.7344(3) 0.4400(3) 0.4240(2) 0.0533(12) Uani 1 1 d . . . . .
H7A H 0.7458 0.4518 0.4719 0.064 Uiso 1 1 calc R U . . .
H7B H 0.7783 0.4504 0.4164 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6756(2) 0.5017(3) 0.3804(2) 0.0470(11) Uani 1 1 d . . . . .
C9 C 0.6694(2) 0.5252(3) 0.3163(2) 0.0478(11) Uani 1 1 d . . . . .
H9A H 0.7036 0.5043 0.3008 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6136(2) 0.5793(3) 0.2744(2) 0.0461(11) Uani 1 1 d . . . . .
C11 C 0.5621(2) 0.6126(3) 0.2962(2) 0.0452(11) Uani 1 1 d . . . . .
C12 C 0.5699(2) 0.5906(3) 0.3609(2) 0.0477(11) Uani 1 1 d . . . . .
H12A H 0.5368 0.6131 0.3773 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.5363(3) 0.4021(2) 0.0494(11) Uani 1 1 d . . . . .
C14 C 0.5000 0.6681(4) 0.2500 0.0467(15) Uani 1 2 d S T P . .
H14 H 0.4833 0.7059 0.2774 0.056 Uiso 0.5 1 calc R U P . .
H14B H 0.5167 0.7059 0.2226 0.056 Uiso 0.5 1 calc R U P . .
C15 C 0.4397(2) 0.0699(3) 0.2647(2) 0.0464(11) Uani 1 1 d . . . . .
C16 C 0.5072(3) 0.0695(3) 0.3155(2) 0.0487(11) Uani 1 1 d . . . . .
H16A H 0.5119 0.0683 0.3606 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5701(3) 0.0709(3) 0.3034(2) 0.0474(11) Uani 1 1 d . . . . .
C18 C 0.6443(3) 0.0750(3) 0.3613(2) 0.0538(12) Uani 1 1 d . . . . .
H18A H 0.6429 0.0458 0.4011 0.065 Uiso 1 1 calc R U . . .
H18B H 0.6790 0.0436 0.3484 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6559(13) 0.5690(11) 0.1869(10) 0.054(4) Uani 0.698(3) 1 d . . P A 1
H19A H 0.6448 0.5901 0.1414 0.081 Uiso 0.698(3) 1 calc R U P A 1
H19B H 0.7042 0.5879 0.2170 0.081 Uiso 0.698(3) 1 calc R U P A 1
H19C H 0.6537 0.5055 0.1866 0.081 Uiso 0.698(3) 1 calc R U P A 1
C19X C 0.641(4) 0.565(4) 0.181(3) 0.11(2) Uani 0.302(3) 1 d . . P A 2
H19D H 0.6285 0.5894 0.1364 0.161 Uiso 0.302(3) 1 calc R U P A 2
H19E H 0.6925 0.5724 0.2082 0.161 Uiso 0.302(3) 1 calc R U P A 2
H19F H 0.6296 0.5025 0.1769 0.161 Uiso 0.302(3) 1 calc R U P A 2
C20 C 0.5752(4) 0.5259(5) 0.4846(3) 0.0835(18) Uani 1 1 d . . . . .
H20A H 0.5885 0.5073 0.5310 0.125 Uiso 1 1 calc R U . . .
H20B H 0.5622 0.5875 0.4803 0.125 Uiso 1 1 calc R U . . .
H20C H 0.5342 0.4917 0.4546 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3831(3) 0.0687(4) 0.3420(3) 0.0744(17) Uani 1 1 d . . . . .
H21A H 0.3355 0.0700 0.3427 0.112 Uiso 1 1 calc R U . . .
H21B H 0.4079 0.0153 0.3634 0.112 Uiso 1 1 calc R U . . .
H21C H 0.4109 0.1190 0.3664 0.112 Uiso 1 1 calc R U . . .
C22 C 0.7782(3) 0.3006(3) 0.2776(3) 0.0605(13) Uani 1 1 d . . . . .
H22A H 0.7344 0.2726 0.2445 0.073 Uiso 1 1 calc R U . . .
H22B H 0.8150 0.2554 0.2986 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8056(3) 0.3689(4) 0.2439(3) 0.087(2) Uani 1 1 d D . . . .
H23A H 0.8461 0.4001 0.2788 0.105 Uiso 0.698(3) 1 calc R U P A 1
H23B H 0.7670 0.4116 0.2216 0.105 Uiso 0.698(3) 1 calc R U P A 1
H23C H 0.8570 0.3596 0.2543 0.105 Uiso 0.302(3) 1 calc R U P A 2
H23D H 0.7994 0.4278 0.2587 0.105 Uiso 0.302(3) 1 calc R U P A 2
C27 C 0.5533(3) 0.1449(5) -0.0752(3) 0.091(2) Uani 1 1 d D . . . .
H27A H 0.5395 0.0848 -0.0912 0.109 Uiso 0.698(3) 1 calc R U P A 1
H27B H 0.5712 0.1714 -0.1067 0.109 Uiso 0.698(3) 1 calc R U P A 1
H27C H 0.5522 0.0839 -0.0615 0.109 Uiso 0.302(3) 1 calc R U P A 2
H27D H 0.5650 0.1465 -0.1149 0.109 Uiso 0.302(3) 1 calc R U P A 2
C28 C 0.4464(3) 0.1507(4) -0.0264(3) 0.0759(17) Uani 1 1 d . . . . .
H28A H 0.4174 0.0977 -0.0443 0.091 Uiso 1 1 calc R U . . .
H28B H 0.4905 0.1341 0.0127 0.091 Uiso 1 1 calc R U . . .
C29 C 0.4040(3) 0.2155(3) -0.0054(2) 0.0562(13) Uani 1 1 d . . . . .
H29A H 0.4336 0.2670 0.0155 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3608 0.2345 -0.0446 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5616(15) 0.3089(14) 0.1463(14) 0.139(7) Uani 0.5 1 d D U P B -1
H30A H 0.5706 0.3448 0.1136 0.209 Uiso 0.5 1 calc R U P B -1
H30B H 0.6067 0.2831 0.1776 0.209 Uiso 0.5 1 calc R U P B -1
H30C H 0.5276 0.2627 0.1228 0.209 Uiso 0.5 1 calc R U P B -1
C31 C 0.5308(13) 0.3639(12) 0.1843(10) 0.127(5) Uani 0.5 1 d D U P B -1
H31A H 0.4858 0.3908 0.1523 0.153 Uiso 0.5 1 calc R U P B -1
H31B H 0.5649 0.4111 0.2071 0.153 Uiso 0.5 1 calc R U P B -1
C32 C 0.5151(13) 0.3131(11) 0.2363(10) 0.122(5) Uani 0.5 1 d D U P B -1
H32A H 0.4859 0.2617 0.2145 0.147 Uiso 0.5 1 calc R U P B -1
H32B H 0.5609 0.2922 0.2714 0.147 Uiso 0.5 1 calc R U P B -1
C33 C 0.4758(12) 0.3657(11) 0.2693(11) 0.129(5) Uani 0.5 1 d D U P B -1
H33A H 0.4320 0.3908 0.2342 0.154 Uiso 0.5 1 calc R U P B -1
H33B H 0.5068 0.4141 0.2949 0.154 Uiso 0.5 1 calc R U P B -1
C34 C 0.4554(13) 0.3101(12) 0.3165(10) 0.127(5) Uani 0.5 1 d D U P B -1
H34A H 0.4162 0.2706 0.2890 0.152 Uiso 0.5 1 calc R U P B -1
H34B H 0.4972 0.2737 0.3434 0.152 Uiso 0.5 1 calc R U P B -1
C35 C 0.4320(17) 0.3578(15) 0.3636(14) 0.157(8) Uani 0.5 1 d D U P B -1
H35A H 0.4202 0.3161 0.3914 0.236 Uiso 0.5 1 calc R U P B -1
H35B H 0.4707 0.3958 0.3924 0.236 Uiso 0.5 1 calc R U P B -1
H35C H 0.3896 0.3928 0.3378 0.236 Uiso 0.5 1 calc R U P B -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
S1 C23 1.7989(10) . ?
S1 C24 1.7993(10) . ?
C24 C25 1.477(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
S2 C26 1.7994(10) . ?
S2 C25 1.8008(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.508(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
S1X C24X 1.7998(10) . ?
S1X C23 1.8002(10) . ?
C24X C25X 1.471(10) . ?
C24X H24C 0.9800 . ?
C24X H24D 0.9800 . ?
C25X S2X 1.8003(10) . ?
C25X H25C 0.9800 . ?
C25X H25D 0.9800 . ?
S2X C26X 1.8001(10) . ?
C26X C27 1.436(19) . ?
C26X H26C 0.9800 . ?
C26X H26D 0.9800 . ?
S3 C27 1.799(7) . ?
S3 C28 1.814(5) . ?
O1 C3 1.391(5) . ?
O1 C22 1.423(6) . ?
O2 C6 1.377(5) . ?
O2 C29 1.445(5) 2_655 ?
O3 C19X 1.29(6) . ?
O3 C10 1.379(5) . ?
O3 C19 1.424(19) . ?
O4 C13 1.384(5) . ?
O4 C20 1.407(7) . ?
O5 C15 1.398(5) . ?
O5 C21 1.402(6) . ?
C1 C6 1.389(6) . ?
C1 C2 1.395(6) . ?
C1 C18 1.512(6) . ?
C2 C3 1.390(7) . ?
C2 H2A 0.9400 . ?
C3 C4 1.399(6) . ?
C4 C5 1.373(6) . ?
C4 C7 1.512(6) . ?
C5 C6 1.401(7) . ?
C5 H5A 0.9400 . ?
C7 C8 1.508(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.385(6) . ?
C8 C13 1.393(6) . ?
C9 C10 1.394(6) . ?
C9 H9A 0.9400 . ?
C10 C11 1.404(6) . ?
C11 C12 1.385(6) . ?
C11 C14 1.505(6) . ?
C12 C13 1.384(7) . ?
C12 H12A 0.9400 . ?
C14 C11 1.505(6) 2_655 ?
C14 H14 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.358(7) . ?
C15 C17 1.403(6) 2_655 ?
C16 C17 1.400(6) . ?
C16 H16A 0.9400 . ?
C17 C15 1.403(6) 2_655 ?
C17 C18 1.512(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19X H19D 0.9700 . ?
C19X H19E 0.9700 . ?
C19X H19F 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.503(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C28 C29 1.496(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 O2 1.445(5) 2_655 ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.479(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.502(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.500(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.508(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.479(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?

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
C23 S1 C24 99.4(4) . . ?
C25 C24 S1 109.5(4) . . ?
C25 C24 H24A 109.8 . . ?
S1 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
S1 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 S2 C25 102.0(4) . . ?
C24 C25 S2 106.7(4) . . ?
C24 C25 H25A 110.4 . . ?
S2 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
S2 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 S2 102.2(5) . . ?
C27 C26 H26A 111.3 . . ?
S2 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
S2 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C24X S1X C23 110.0(5) . . ?
C25X C24X S1X 111.2(7) . . ?
C25X C24X H24C 109.4 . . ?
S1X C24X H24C 109.4 . . ?
C25X C24X H24D 109.4 . . ?
S1X C24X H24D 109.4 . . ?
H24C C24X H24D 108.0 . . ?
C24X C25X S2X 109.1(6) . . ?
C24X C25X H25C 109.9 . . ?
S2X C25X H25C 109.9 . . ?
C24X C25X H25D 109.9 . . ?
S2X C25X H25D 109.9 . . ?
H25C C25X H25D 108.3 . . ?
C26X S2X C25X 104.2(9) . . ?
C27 C26X S2X 111.1(9) . . ?
C27 C26X H26C 109.4 . . ?
S2X C26X H26C 109.4 . . ?
C27 C26X H26D 109.4 . . ?
S2X C26X H26D 109.4 . . ?
H26C C26X H26D 108.0 . . ?
C27 S3 C28 100.2(3) . . ?
C3 O1 C22 117.2(4) . . ?
C6 O2 C29 118.4(4) . 2_655 ?
C19X O3 C10 120(3) . . ?
C10 O3 C19 116.3(8) . . ?
C13 O4 C20 117.7(4) . . ?
C15 O5 C21 116.7(4) . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 C18 121.2(4) . . ?
C2 C1 C18 120.4(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 O1 123.6(4) . . ?
C2 C3 C4 120.7(4) . . ?
O1 C3 C4 115.7(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C7 121.1(4) . . ?
C3 C4 C7 120.8(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
O2 C6 C1 115.9(4) . . ?
O2 C6 C5 124.0(4) . . ?
C1 C6 C5 120.1(4) . . ?
C8 C7 C4 111.6(4) . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C4 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 117.4(4) . . ?
C9 C8 C7 120.9(4) . . ?
C13 C8 C7 121.7(4) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
O3 C10 C9 123.5(4) . . ?
O3 C10 C11 115.7(4) . . ?
C9 C10 C11 120.8(4) . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C14 121.7(4) . . ?
C10 C11 C14 121.0(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
O4 C13 C12 122.8(4) . . ?
O4 C13 C8 115.8(4) . . ?
C12 C13 C8 121.4(4) . . ?
C11 C14 C11 111.5(5) 2_655 . ?
C11 C14 H14 109.3 2_655 . ?
C11 C14 H14 109.3 . . ?
C11 C14 H14B 109.3 2_655 . ?
C11 C14 H14B 109.3 . . ?
H14 C14 H14B 108.0 . . ?
C16 C15 O5 124.3(4) . . ?
C16 C15 C17 120.9(4) . 2_655 ?
O5 C15 C17 114.8(4) . 2_655 ?
C15 C16 C17 122.6(4) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C16 C17 C15 116.5(4) . 2_655 ?
C16 C17 C18 121.2(4) . . ?
C15 C17 C18 122.3(4) 2_655 . ?
C1 C18 C17 111.5(4) . . ?
C1 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C1 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C19X H19D 109.5 . . ?
O3 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
O3 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 106.0(4) . . ?
O1 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 S1 113.9(4) . . ?
C22 C23 S1X 104.4(6) . . ?
C22 C23 H23A 108.8 . . ?
S1 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
S1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 H23C 110.9 . . ?
S1X C23 H23C 110.9 . . ?
C22 C23 H23D 110.9 . . ?
S1X C23 H23D 110.9 . . ?
H23C C23 H23D 108.9 . . ?
C26X C27 S3 100.8(5) . . ?
C26 C27 S3 128.4(5) . . ?
C26 C27 H27A 105.2 . . ?
S3 C27 H27A 105.2 . . ?
C26 C27 H27B 105.2 . . ?
S3 C27 H27B 105.2 . . ?
H27A C27 H27B 105.9 . . ?
C26X C27 H27C 111.6 . . ?
S3 C27 H27C 111.6 . . ?
C26X C27 H27D 111.6 . . ?
S3 C27 H27D 111.6 . . ?
H27C C27 H27D 109.4 . . ?
C29 C28 S3 108.6(4) . . ?
C29 C28 H28A 110.0 . . ?
S3 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
S3 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O2 C29 C28 105.4(4) 2_655 . ?
O2 C29 H29A 110.7 2_655 . ?
C28 C29 H29A 110.7 . . ?
O2 C29 H29B 110.7 2_655 . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 C32 112.9(19) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 113.3(16) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 111.5(12) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 116.3(19) . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.098





##################################################################
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2004263'
loop_
_audit_author_name
_audit_author_address
'In-Hyeok Park'
;National University of Singapore
South Korea
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H70 Cl2 Hg O10 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C59 H74 Cl6 Hg O10 S6'
_chemical_formula_weight         1548.83

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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. 
;

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'

_cell_length_a                   11.9926(6)
_cell_length_b                   27.2154(12)
_cell_length_c                   20.3121(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.071(3)
_cell_angle_gamma                90
_cell_volume                     6620.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4913
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      21.59

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   0.6067
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.810
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28074
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12237
_reflns_number_gt                8250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.029(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12237
_refine_ls_number_parameters     759
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.01036(6) 0.36558(2) 0.40637(4) 0.0688(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0320(4) 0.42352(12) 0.3247(2) 0.0790(12) Uani 1 1 d . . . . .
Cl2 Cl -0.1697(3) 0.36617(13) 0.4712(2) 0.0735(11) Uani 1 1 d . . . . .
S1 S 0.4279(5) 0.40687(17) 0.3618(3) 0.0990(16) Uani 1 1 d . . . . .
S2 S 0.1697(3) 0.33369(15) 0.47069(19) 0.0697(10) Uani 1 1 d . . . . .
S3 S -0.0110(3) 0.27333(10) 0.35564(16) 0.0514(8) Uani 1 1 d . . . . .
S4 S 0.6623(5) -0.01994(16) 0.5120(2) 0.0952(17) Uani 1 1 d . . . . .
S5 S 0.4246(4) -0.0456(2) 0.6656(2) 0.0980(16) Uani 1 1 d . . . . .
S6 S 0.0957(3) -0.10368(11) 0.59720(19) 0.0602(9) Uani 1 1 d . . . . .
O1 O 0.5114(7) 0.3001(2) 0.4277(3) 0.0404(19) Uani 1 1 d . . . . .
O2 O -0.1016(7) 0.1628(3) 0.3568(4) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.5483(8) 0.0973(3) 0.4126(4) 0.051(2) Uani 1 1 d . . . . .
O4 O -0.0419(7) 0.0276(3) 0.5585(4) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.2699(7) 0.2027(3) 0.2604(4) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.1878(8) 0.0198(3) 0.3644(4) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.2453(8) 0.2993(3) 0.6540(6) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.5893(7) 0.1663(3) 0.6305(4) 0.054(2) Uani 1 1 d . . . . .
O9 O -0.1107(7) 0.2203(3) 0.5912(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.2062(8) 0.1123(3) 0.7369(4) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.5227(9) 0.2484(4) 0.4251(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4912(10) 0.2242(4) 0.3664(6) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.4654 0.2423 0.3292 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4982(9) 0.1724(4) 0.3631(5) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.5411(10) 0.1480(4) 0.4185(6) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.5705(10) 0.1724(4) 0.4766(5) 0.039(3) Uani 1 1 d . . . . .
H5A H 0.5972 0.1545 0.5138 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5606(8) 0.2240(4) 0.4802(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.5678(12) 0.3256(4) 0.3785(7) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.5346 0.3175 0.3348 0.071 Uiso 1 1 calc R U . . .
H7B H 0.6467 0.3160 0.3802 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5577(13) 0.3806(5) 0.3911(9) 0.069(4) Uani 1 1 d . . . . .
H8A H 0.6184 0.3975 0.3699 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5676 0.3865 0.4387 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3337(15) 0.3895(6) 0.4255(13) 0.109(7) Uani 1 1 d . . . . .
H9A H 0.3769 0.3853 0.4675 0.131 Uiso 1 1 calc R U . . .
H9B H 0.2797 0.4160 0.4310 0.131 Uiso 1 1 calc R U . . .
C10 C 0.2714(14) 0.3423(6) 0.4089(10) 0.086(5) Uani 1 1 d . . . . .
H10A H 0.3233 0.3145 0.4092 0.103 Uiso 1 1 calc R U . . .
H10B H 0.2338 0.3446 0.3649 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1467(15) 0.2682(6) 0.4635(8) 0.078(5) Uani 1 1 d . . . . .
H11A H 0.2159 0.2515 0.4783 0.093 Uiso 1 1 calc R U . . .
H11B H 0.0896 0.2590 0.4940 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1105(13) 0.2485(5) 0.3954(7) 0.063(4) Uani 1 1 d . . . . .
H12A H 0.0996 0.2129 0.3993 0.075 Uiso 1 1 calc R U . . .
H12B H 0.1724 0.2535 0.3665 0.075 Uiso 1 1 calc R U . . .
C13 C -0.1232(13) 0.2451(5) 0.3997(7) 0.059(4) Uani 1 1 d . . . . .
H13A H -0.0933 0.2346 0.4433 0.071 Uiso 1 1 calc R U . . .
H13B H -0.1808 0.2699 0.4064 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1768(11) 0.2014(4) 0.3646(7) 0.055(3) Uani 1 1 d . . . . .
H14A H -0.2390 0.1896 0.3897 0.066 Uiso 1 1 calc R U . . .
H14B H -0.2073 0.2118 0.3210 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0900(10) 0.1291(4) 0.4076(6) 0.039(3) Uani 1 1 d . . . . .
C16 C -0.1218(9) 0.1389(4) 0.4716(6) 0.037(3) Uani 1 1 d . . . . .
H16A H -0.1546 0.1693 0.4810 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1057(9) 0.1045(4) 0.5213(5) 0.033(2) Uani 1 1 d . . . . .
C18 C -0.0562(10) 0.0609(4) 0.5077(6) 0.038(3) Uani 1 1 d . . . . .
C19 C -0.0229(11) 0.0505(4) 0.4432(6) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.0105 0.0202 0.4343 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0393(10) 0.0846(4) 0.3937(5) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.0161(11) -0.0169(4) 0.5458(6) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.0924 -0.0096 0.5338 0.053 Uiso 1 1 calc R U . . .
H21B H -0.0222 -0.0347 0.5092 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0186(12) -0.0481(4) 0.6078(6) 0.056(3) Uani 1 1 d . . . . .
H22A H -0.0579 -0.0562 0.6186 0.067 Uiso 1 1 calc R U . . .
H22B H 0.0532 -0.0293 0.6447 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2295(16) -0.0912(6) 0.6395(9) 0.083(5) Uani 1 1 d . . . . .
H23A H 0.2164 -0.0825 0.6853 0.100 Uiso 1 1 calc R U . . .
H23B H 0.2734 -0.1216 0.6405 0.100 Uiso 1 1 calc R U . . .
C24 C 0.2945(17) -0.0535(7) 0.6124(9) 0.094(6) Uani 1 1 d . . . . .
H24A H 0.2521 -0.0227 0.6104 0.112 Uiso 1 1 calc R U . . .
H24B H 0.3132 -0.0624 0.5676 0.112 Uiso 1 1 calc R U . . .
C25 C 0.521(3) -0.0121(10) 0.6114(17) 0.052(11) Uani 0.46(4) 1 d . . P A 1
H25A H 0.4811 0.0157 0.5905 0.062 Uiso 0.46(4) 1 calc R U P A 1
H25B H 0.5838 0.0012 0.6389 0.062 Uiso 0.46(4) 1 calc R U P A 1
C26 C 0.566(4) -0.0437(14) 0.559(2) 0.078(14) Uani 0.46(4) 1 d . . P A 1
H26A H 0.5032 -0.0544 0.5296 0.093 Uiso 0.46(4) 1 calc R U P A 1
H26B H 0.5982 -0.0733 0.5801 0.093 Uiso 0.46(4) 1 calc R U P A 1
C25' C 0.523(4) -0.0580(12) 0.604(2) 0.103(17) Uani 0.54(4) 1 d . . P A 2
H25C H 0.5971 -0.0637 0.6259 0.124 Uiso 0.54(4) 1 calc R U P A 2
H25D H 0.5010 -0.0878 0.5800 0.124 Uiso 0.54(4) 1 calc R U P A 2
C26' C 0.530(4) -0.0183(14) 0.560(2) 0.086(13) Uani 0.54(4) 1 d . . P A 2
H26C H 0.5270 0.0126 0.5842 0.103 Uiso 0.54(4) 1 calc R U P A 2
H26D H 0.4645 -0.0193 0.5284 0.103 Uiso 0.54(4) 1 calc R U P A 2
C27 C 0.5959(16) 0.0172(5) 0.4474(7) 0.076(5) Uani 1 1 d . . . . .
H27A H 0.6353 0.0130 0.4068 0.091 Uiso 1 1 calc R U . . .
H27B H 0.5187 0.0062 0.4389 0.091 Uiso 1 1 calc R U . . .
C28 C 0.5966(12) 0.0706(4) 0.4665(6) 0.046(3) Uani 1 1 d . . . . .
H28A H 0.5535 0.0756 0.5056 0.055 Uiso 1 1 calc R U . . .
H28B H 0.6733 0.0818 0.4766 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4568(10) 0.1458(4) 0.3004(6) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.4612 0.1680 0.2626 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5048 0.1174 0.2931 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3399(10) 0.1291(4) 0.3054(5) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.2456(10) 0.1570(4) 0.2857(5) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.1392(11) 0.1389(4) 0.2910(5) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.0786 0.1585 0.2759 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1171(10) 0.0938(4) 0.3171(5) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.2095(11) 0.0652(4) 0.3375(6) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.3165(11) 0.0819(4) 0.3301(6) 0.042(3) Uani 1 1 d . . . . .
H35A H 0.3765 0.0609 0.3421 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1858(11) 0.2257(5) 0.2208(6) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.2124 0.2573 0.2060 0.077 Uiso 1 1 calc R U . . .
H36B H 0.1665 0.2052 0.1829 0.077 Uiso 1 1 calc R U . . .
H36C H 0.1204 0.2305 0.2461 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2727(13) -0.0054(5) 0.4017(7) 0.065(4) Uani 1 1 d . . . . .
H37A H 0.2438 -0.0365 0.4168 0.098 Uiso 1 1 calc R U . . .
H37B H 0.3352 -0.0114 0.3744 0.098 Uiso 1 1 calc R U . . .
H37C H 0.2974 0.0144 0.4394 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0031(12) 0.0755(4) 0.3243(6) 0.046(3) Uani 1 1 d . . . . .
H38A H 0.0013 0.0401 0.3152 0.055 Uiso 1 1 calc R U . . .
H38B H -0.0475 0.0916 0.2916 0.055 Uiso 1 1 calc R U . . .
C39 C -0.1379(9) 0.1175(4) 0.5901(6) 0.039(3) Uani 1 1 d . . . . .
H39A H -0.1586 0.0875 0.6131 0.047 Uiso 1 1 calc R U . . .
H39B H -0.2034 0.1391 0.5871 0.047 Uiso 1 1 calc R U . . .
C40 C -0.0437(9) 0.1431(4) 0.6299(6) 0.037(3) Uani 1 1 d . . . . .
C41 C -0.0312(10) 0.1939(4) 0.6283(6) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.0579(10) 0.2167(4) 0.6621(6) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.0649 0.2511 0.6612 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1375(10) 0.1880(4) 0.6976(6) 0.044(3) Uani 1 1 d . . . . .
C44 C 0.1266(11) 0.1381(4) 0.6998(6) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.0347(9) 0.1155(4) 0.6669(5) 0.036(3) Uani 1 1 d . . . . .
H45A H 0.0258 0.0813 0.6699 0.044 Uiso 1 1 calc R U . . .
C46 C -0.1063(11) 0.2729(4) 0.5959(8) 0.058(4) Uani 1 1 d . . . . .
H46A H -0.1659 0.2870 0.5678 0.087 Uiso 1 1 calc R U . . .
H46B H -0.1153 0.2827 0.6413 0.087 Uiso 1 1 calc R U . . .
H46C H -0.0348 0.2844 0.5819 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1992(15) 0.0593(6) 0.7365(8) 0.083(5) Uani 1 1 d . . . . .
H47A H 0.2597 0.0458 0.7645 0.125 Uiso 1 1 calc R U . . .
H47B H 0.1283 0.0492 0.7530 0.125 Uiso 1 1 calc R U . . .
H47C H 0.2048 0.0473 0.6918 0.125 Uiso 1 1 calc R U . . .
C48 C 0.2375(11) 0.2146(5) 0.7318(6) 0.052(3) Uani 1 1 d . . . . .
H48A H 0.2128 0.2461 0.7492 0.062 Uiso 1 1 calc R U . . .
H48B H 0.2669 0.1947 0.7691 0.062 Uiso 1 1 calc R U . . .
C49 C 0.3299(10) 0.2236(4) 0.6847(6) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.3310(10) 0.2663(4) 0.6466(7) 0.049(3) Uani 1 1 d . . . . .
C51 C 0.4136(10) 0.2731(4) 0.6025(6) 0.045(3) Uani 1 1 d . . . . .
H51A H 0.4115 0.3015 0.5762 0.055 Uiso 1 1 calc R U . . .
C52 C 0.4995(9) 0.2395(4) 0.5957(5) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.4145(10) 0.1900(4) 0.6780(5) 0.042(3) Uani 1 1 d . . . . .
H53A H 0.4145 0.1607 0.7025 0.051 Uiso 1 1 calc R U . . .
C54 C 0.2760(15) 0.3480(5) 0.6572(8) 0.077(5) Uani 1 1 d . . . . .
H54A H 0.2103 0.3682 0.6624 0.115 Uiso 1 1 calc R U . . .
H54B H 0.3286 0.3530 0.6946 0.115 Uiso 1 1 calc R U . . .
H54C H 0.3106 0.3572 0.6169 0.115 Uiso 1 1 calc R U . . .
C55 C 0.5968(19) 0.1265(7) 0.6752(10) 0.110(8) Uani 1 1 d . . . . .
H55A H 0.6618 0.1067 0.6666 0.165 Uiso 1 1 calc R U . . .
H55B H 0.6037 0.1389 0.7199 0.165 Uiso 1 1 calc R U . . .
H55C H 0.5301 0.1064 0.6696 0.165 Uiso 1 1 calc R U . . .
C56 C 0.5897(10) 0.2479(4) 0.5462(5) 0.038(3) Uani 1 1 d . . . . .
H56A H 0.5996 0.2833 0.5398 0.046 Uiso 1 1 calc R U . . .
H56B H 0.6607 0.2345 0.5644 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5007(10) 0.1987(4) 0.6355(5) 0.039(3) Uani 1 1 d . . . . .
C59 C 0.225(3) 0.1331(10) 0.5494(10) 0.212(17) Uani 1 1 d D U . . .
H59A H 0.1442 0.1264 0.5485 0.254 Uiso 1 1 calc R U . . .
H59B H 0.2422 0.1596 0.5808 0.254 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2668(10) 0.1480(3) 0.4710(4) 0.190(4) Uani 1 1 d D U . . .
Cl4 Cl 0.3022(8) 0.0800(2) 0.5698(4) 0.162(3) Uani 1 1 d D U . . .
C60 C -0.2441(16) -0.0009(3) 0.2806(6) 0.100(7) Uani 1 1 d D . . . .
H60A H -0.3018 -0.0257 0.2864 0.120 Uiso 1 1 calc R U . . .
H60B H -0.1859 -0.0049 0.3159 0.120 Uiso 1 1 calc R U . . .
Cl5 Cl -0.3021(5) 0.05779(19) 0.2845(3) 0.1074(17) Uani 1 1 d D . . . .
Cl6 Cl -0.1868(6) -0.0084(2) 0.2040(3) 0.138(3) Uani 1 1 d D . . . .


_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 Cl1 2.363(4) . ?
Hg1 Cl2 2.378(4) . ?
Hg1 S2 2.611(4) . ?
Hg1 S3 2.714(3) . ?
S1 C8 1.786(17) . ?
S1 C9 1.82(2) . ?
S2 C11 1.808(16) . ?
S2 C10 1.812(17) . ?
S3 C12 1.762(16) . ?
S3 C13 1.826(14) . ?
S4 C26 1.66(3) . ?
S4 C27 1.807(15) . ?
S4 C26' 1.91(4) . ?
S5 C25' 1.80(5) . ?
S5 C24 1.86(2) . ?
S5 C25 1.88(3) . ?
S6 C22 1.792(13) . ?
S6 C23 1.81(2) . ?
O1 C1 1.414(12) . ?
O1 C7 1.417(13) . ?
O2 C15 1.381(14) . ?
O2 C14 1.399(14) . ?
O3 C4 1.387(12) . ?
O3 C28 1.412(14) . ?
O4 C18 1.375(13) . ?
O4 C21 1.427(13) . ?
O5 C31 1.384(13) . ?
O5 C36 1.403(14) . ?
O6 C34 1.382(13) . ?
O6 C37 1.413(16) . ?
O7 C54 1.376(17) . ?
O7 C50 1.380(15) . ?
O8 C58 1.389(14) . ?
O8 C55 1.415(16) . ?
O9 C41 1.385(14) . ?
O9 C46 1.433(13) . ?
O10 C44 1.377(16) . ?
O10 C47 1.444(18) . ?
C1 C6 1.360(15) . ?
C1 C2 1.398(15) . ?
C2 C3 1.415(14) . ?
C3 C4 1.382(16) . ?
C3 C29 1.523(15) . ?
C4 C5 1.383(16) . ?
C5 C6 1.411(15) . ?
C6 C56 1.513(15) . ?
C7 C8 1.524(17) . ?
C9 C10 1.51(3) . ?
C11 C12 1.53(2) . ?
C13 C14 1.51(2) . ?
C15 C20 1.392(16) . ?
C15 C16 1.400(17) . ?
C16 C17 1.382(15) . ?
C17 C18 1.362(15) . ?
C17 C39 1.512(16) . ?
C18 C19 1.419(16) . ?
C19 C20 1.375(15) . ?
C20 C38 1.543(17) . ?
C21 C22 1.518(16) . ?
C23 C24 1.42(2) . ?
C25 C26 1.50(6) . ?
C25' C26' 1.41(6) . ?
C27 C28 1.505(17) . ?
C29 C30 1.483(18) . ?
C30 C31 1.403(16) . ?
C30 C35 1.413(15) . ?
C31 C32 1.377(18) . ?
C32 C33 1.368(15) . ?
C33 C34 1.398(17) . ?
C33 C38 1.471(18) . ?
C34 C35 1.376(18) . ?
C39 C40 1.523(17) . ?
C40 C41 1.391(15) . ?
C40 C45 1.392(17) . ?
C41 C42 1.385(17) . ?
C42 C43 1.402(18) . ?
C43 C44 1.367(16) . ?
C43 C48 1.535(17) . ?
C44 C45 1.400(17) . ?
C48 C49 1.522(17) . ?
C49 C53 1.378(16) . ?
C49 C50 1.397(17) . ?
C50 C51 1.382(17) . ?
C51 C52 1.390(16) . ?
C52 C58 1.373(15) . ?
C52 C56 1.533(15) . ?
C53 C58 1.402(16) . ?
C59 Cl3 1.744(5) . ?
C59 Cl4 1.755(7) . ?
C60 Cl5 1.745(5) . ?
C60 Cl6 1.746(5) . ?

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
Cl1 Hg1 Cl2 126.39(14) . . ?
Cl1 Hg1 S2 111.71(16) . . ?
Cl2 Hg1 S2 113.10(14) . . ?
Cl1 Hg1 S3 110.31(11) . . ?
Cl2 Hg1 S3 103.34(12) . . ?
S2 Hg1 S3 82.41(12) . . ?
C8 S1 C9 102.8(9) . . ?
C11 S2 C10 100.2(7) . . ?
C11 S2 Hg1 99.7(6) . . ?
C10 S2 Hg1 100.3(6) . . ?
C12 S3 C13 103.1(7) . . ?
C12 S3 Hg1 101.3(5) . . ?
C13 S3 Hg1 101.0(4) . . ?
C26 S4 C27 110.0(17) . . ?
C27 S4 C26' 90.5(16) . . ?
C25' S5 C24 98.0(14) . . ?
C24 S5 C25 104.0(11) . . ?
C22 S6 C23 103.5(7) . . ?
C1 O1 C7 114.3(8) . . ?
C15 O2 C14 117.0(9) . . ?
C4 O3 C28 118.0(9) . . ?
C18 O4 C21 117.8(9) . . ?
C31 O5 C36 117.0(10) . . ?
C34 O6 C37 120.0(10) . . ?
C54 O7 C50 115.7(11) . . ?
C58 O8 C55 117.5(10) . . ?
C41 O9 C46 117.3(10) . . ?
C44 O10 C47 117.9(10) . . ?
C6 C1 C2 122.4(9) . . ?
C6 C1 O1 119.0(9) . . ?
C2 C1 O1 118.6(9) . . ?
C1 C2 C3 119.8(10) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 C29 122.9(9) . . ?
C2 C3 C29 119.7(10) . . ?
C3 C4 C5 122.1(9) . . ?
C3 C4 O3 115.4(9) . . ?
C5 C4 O3 122.5(10) . . ?
C4 C5 C6 120.3(10) . . ?
C1 C6 C5 118.0(10) . . ?
C1 C6 C56 124.7(9) . . ?
C5 C6 C56 117.3(10) . . ?
O1 C7 C8 108.5(10) . . ?
C7 C8 S1 114.4(12) . . ?
C10 C9 S1 112.3(13) . . ?
C9 C10 S2 107.3(12) . . ?
C12 C11 S2 117.1(11) . . ?
C11 C12 S3 117.9(9) . . ?
C14 C13 S3 113.9(9) . . ?
O2 C14 C13 112.6(11) . . ?
O2 C15 C20 116.9(10) . . ?
O2 C15 C16 123.1(10) . . ?
C20 C15 C16 119.9(10) . . ?
C17 C16 C15 121.0(10) . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 C39 121.8(10) . . ?
C16 C17 C39 118.9(10) . . ?
C17 C18 O4 117.4(10) . . ?
C17 C18 C19 120.5(10) . . ?
O4 C18 C19 122.1(9) . . ?
C20 C19 C18 120.4(10) . . ?
C19 C20 C15 119.0(11) . . ?
C19 C20 C38 121.2(10) . . ?
C15 C20 C38 119.7(10) . . ?
O4 C21 C22 108.3(9) . . ?
C21 C22 S6 111.1(9) . . ?
C24 C23 S6 116.3(13) . . ?
C23 C24 S5 108.7(13) . . ?
C26 C25 S5 113(2) . . ?
C25 C26 S4 118(3) . . ?
C26' C25' S5 111(3) . . ?
C25' C26' S4 113(3) . . ?
C28 C27 S4 111.0(11) . . ?
O3 C28 C27 107.5(11) . . ?
C30 C29 C3 110.8(9) . . ?
C31 C30 C35 114.9(11) . . ?
C31 C30 C29 124.4(10) . . ?
C35 C30 C29 120.7(10) . . ?
C32 C31 O5 124.5(10) . . ?
C32 C31 C30 121.3(10) . . ?
O5 C31 C30 114.2(10) . . ?
C33 C32 C31 123.4(11) . . ?
C32 C33 C34 116.6(11) . . ?
C32 C33 C38 122.9(11) . . ?
C34 C33 C38 120.5(10) . . ?
C35 C34 O6 122.2(11) . . ?
C35 C34 C33 120.9(10) . . ?
O6 C34 C33 116.9(11) . . ?
C34 C35 C30 122.8(11) . . ?
C33 C38 C20 113.0(10) . . ?
C17 C39 C40 112.3(9) . . ?
C41 C40 C45 118.6(11) . . ?
C41 C40 C39 121.3(11) . . ?
C45 C40 C39 120.0(9) . . ?
C42 C41 O9 121.8(10) . . ?
C42 C41 C40 121.0(11) . . ?
O9 C41 C40 117.2(11) . . ?
C41 C42 C43 119.4(10) . . ?
C44 C43 C42 120.5(11) . . ?
C44 C43 C48 121.8(12) . . ?
C42 C43 C48 117.7(11) . . ?
C43 C44 O10 117.5(11) . . ?
C43 C44 C45 119.6(12) . . ?
O10 C44 C45 122.8(11) . . ?
C40 C45 C44 120.8(10) . . ?
C49 C48 C43 111.5(9) . . ?
C53 C49 C50 117.9(10) . . ?
C53 C49 C48 121.3(11) . . ?
C50 C49 C48 120.7(11) . . ?
O7 C50 C51 123.2(11) . . ?
O7 C50 C49 116.9(11) . . ?
C51 C50 C49 119.9(11) . . ?
C50 C51 C52 122.5(11) . . ?
C58 C52 C51 117.3(10) . . ?
C58 C52 C56 121.3(10) . . ?
C51 C52 C56 121.4(10) . . ?
C49 C53 C58 121.3(11) . . ?
C6 C56 C52 112.3(8) . . ?
C52 C58 O8 117.0(9) . . ?
C52 C58 C53 120.9(11) . . ?
O8 C58 C53 122.0(10) . . ?
Cl3 C59 Cl4 103.4(7) . . ?
Cl5 C60 Cl6 109.0(5) . . ?

_refine_diff_density_max         1.724
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2004264'
loop_
_audit_author_name
_audit_author_address
'In-Hyeok Park'
;National University of Singapore
South Korea
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H147 Br12 Cl Hg6 N2 O20 S12'
_chemical_formula_weight         4496.00

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'
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'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   15.5878(2)
_cell_length_b                   20.0801(3)
_cell_length_c                   24.7383(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.6820(10)
_cell_angle_gamma                90
_cell_volume                     7717.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             4276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    9.288
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70538
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.859
_reflns_number_total             25567
_reflns_number_gt                19324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_max     0.684
_reflns_Friedel_fraction_full    0.719

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0038P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6822 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25567
_refine_ls_number_parameters     1531
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.46510(6) 0.26226(3) 0.58175(4) 0.04120(18) Uani 1 1 d . . . . .
Hg2 Hg 1.28243(6) -0.07731(3) 0.55775(4) 0.03705(16) Uani 1 1 d . . . . .
Hg3 Hg 0.50704(6) 0.12863(3) 0.77187(4) 0.04318(18) Uani 1 1 d . . . . .
Hg4 Hg 1.47006(6) 0.76150(3) 0.39819(4) 0.03581(16) Uani 1 1 d . . . . .
Hg5 Hg 1.26278(6) 0.46984(3) 0.32067(4) 0.03685(16) Uani 1 1 d . . . . .
Hg6 Hg 0.45144(6) 0.63038(3) 0.53375(4) 0.03646(16) Uani 1 1 d . . . . .
Br1 Br 1.56814(11) 0.17302(8) 0.56926(7) 0.0398(4) Uani 1 1 d . . . . .
Br2 Br 1.38842(12) 0.36039(8) 0.61102(8) 0.0491(5) Uani 1 1 d . . . . .
Br3 Br 1.39309(11) -0.12699(8) 0.62315(7) 0.0472(4) Uani 1 1 d . . . . .
Br4 Br 1.15851(11) -0.00580(8) 0.58635(7) 0.0436(4) Uani 1 1 d . . . . .
Br5 Br 0.42175(12) 0.21020(9) 0.71001(7) 0.0539(5) Uani 1 1 d . . . . .
Br6 Br 0.45623(12) 0.08774(8) 0.85968(8) 0.0516(5) Uani 1 1 d . . . . .
Br7 Br 1.57863(10) 0.72096(7) 0.33926(7) 0.0363(4) Uani 1 1 d . . . . .
Br8 Br 1.43870(11) 0.79756(7) 0.48928(7) 0.0370(4) Uani 1 1 d . . . . .
Br9 Br 1.38257(13) 0.40069(9) 0.36042(8) 0.0629(5) Uani 1 1 d . . . . .
Br10 Br 1.13527(11) 0.53256(8) 0.34892(7) 0.0431(4) Uani 1 1 d . . . . .
Br11 Br 0.44983(10) 0.60038(7) 0.43336(6) 0.0330(4) Uani 1 1 d . . . . .
Br12 Br 0.32692(11) 0.65961(8) 0.58392(8) 0.0475(5) Uani 1 1 d . . . . .
S1 S 1.3115(2) 0.19598(17) 0.54088(15) 0.0300(9) Uani 1 1 d . . . . .
S2 S 1.3356(2) -0.00576(17) 0.47568(15) 0.0310(9) Uani 1 1 d . . . . .
S3 S 1.2069(2) -0.15040(17) 0.47717(15) 0.0278(9) Uani 1 1 d . . . . .
S4 S 0.6698(2) 0.1500(2) 0.76769(16) 0.0360(10) Uani 1 1 d . . . . .
S5 S 0.5294(3) 0.0274(2) 0.70400(19) 0.0510(12) Uani 1 1 d . . . . .
S6 S 0.6140(4) -0.1699(3) 0.7622(2) 0.0864(19) Uani 1 1 d . . . . .
S7 S 1.1954(2) 0.40318(17) 0.23074(15) 0.0284(9) Uani 1 1 d . . . . .
S8 S 1.3160(2) 0.55268(17) 0.24229(15) 0.0280(9) Uani 1 1 d . . . . .
S9 S 1.3174(2) 0.73565(17) 0.33915(14) 0.0247(8) Uani 1 1 d . . . . .
S10 S 0.5320(3) 0.33315(18) 0.48242(16) 0.0382(10) Uani 1 1 d . . . . .
S11 S 0.5303(2) 0.51580(18) 0.57520(16) 0.0361(10) Uani 1 1 d . . . . .
S12 S 0.6051(2) 0.68003(18) 0.55755(15) 0.0296(9) Uani 1 1 d . . . . .
O1 O 1.1321(5) 0.6872(4) 0.4334(3) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.9353(6) 0.6533(4) 0.2664(4) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.9505(6) 0.3994(4) 0.2625(3) 0.025(2) Uani 1 1 d . . . . .
O4 O 1.0869(7) 0.2496(5) 0.4125(4) 0.045(3) Uani 1 1 d . . . . .
O5 O 1.2175(6) 0.4430(4) 0.5196(4) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.7791(5) 0.6875(5) 0.4503(3) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.6721(6) 0.4939(4) 0.3272(4) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.7352(7) 0.2803(5) 0.4034(4) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.9306(6) 0.3646(4) 0.5835(4) 0.031(2) Uani 1 1 d . . . . .
O10 O 0.9672(6) 0.6001(4) 0.6037(3) 0.024(2) Uani 1 1 d . . . . .
O11 O 1.1315(5) 0.1884(4) 0.6456(4) 0.031(2) Uani 1 1 d . . . . .
O12 O 0.9377(6) 0.1060(4) 0.4935(4) 0.031(2) Uani 1 1 d . . . . .
O13 O 0.9661(6) -0.1372(4) 0.5149(4) 0.030(2) Uani 1 1 d . . . . .
O14 O 1.1189(7) -0.2374(4) 0.6805(4) 0.039(3) Uani 1 1 d . . . . .
O15 O 1.2393(6) -0.0177(4) 0.7638(4) 0.038(3) Uani 1 1 d . . . . .
O16 O 0.7815(6) 0.1780(4) 0.6696(4) 0.029(2) Uani 1 1 d . U . . .
O17 O 0.6757(7) -0.0469(5) 0.5674(4) 0.045(3) Uani 1 1 d . . . . .
O18 O 0.7620(7) -0.2590(5) 0.6579(4) 0.049(3) Uani 1 1 d . . . . .
O19 O 0.9547(6) -0.0990(4) 0.8341(4) 0.038(3) Uani 1 1 d . . . . .
O20 O 0.9785(6) 0.1430(4) 0.8289(4) 0.033(2) Uani 1 1 d . . . . .
C1 C 1.0431(8) 0.6891(6) 0.4351(5) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.9857(8) 0.6997(5) 0.3912(5) 0.014(3) Uani 1 1 d . . . . .
H2A H 1.0063 0.7082 0.3567 0.017 Uiso 1 1 calc R U . . .
C3 C 0.8976(8) 0.6982(6) 0.3963(5) 0.015(3) Uani 1 1 d . U . . .
C4 C 0.8685(8) 0.6873(6) 0.4465(5) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.9269(9) 0.6765(6) 0.4920(5) 0.026(4) Uani 1 1 d . . . . .
H5A H 0.9055 0.6691 0.5264 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0155(8) 0.6765(6) 0.4877(5) 0.020(3) Uani 1 1 d . . . . .
C7 C 0.8363(8) 0.7061(6) 0.3465(5) 0.021(3) Uani 1 1 d . . . . .
H7A H 0.8617 0.7362 0.3204 0.025 Uiso 1 1 calc R U . . .
H7B H 0.7818 0.7262 0.3565 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8180(8) 0.6376(6) 0.3200(5) 0.018(3) Uani 1 1 d . . . . .
C9 C 0.8711(8) 0.6119(6) 0.2815(5) 0.021(3) Uani 1 1 d . . . . .
C10 C 0.8564(8) 0.5487(6) 0.2617(5) 0.020(3) Uani 1 1 d . . . . .
H10A H 0.8936 0.5315 0.2365 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7909(8) 0.5092(6) 0.2766(5) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.7385(8) 0.5352(6) 0.3148(5) 0.021(3) Uani 1 1 d . . . . .
C13 C 0.7534(8) 0.5975(6) 0.3357(5) 0.016(3) Uani 1 1 d . . . . .
H13A H 0.7176 0.6137 0.3621 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7774(8) 0.4408(6) 0.2542(5) 0.022(3) Uani 1 1 d . . . . .
H14A H 0.8063 0.4371 0.2202 0.027 Uiso 1 1 calc R U . . .
H14B H 0.7150 0.4336 0.2452 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8114(9) 0.3868(6) 0.2931(5) 0.025(3) Uani 1 1 d . . . . .
C16 C 0.8983(9) 0.3668(7) 0.2984(5) 0.025(3) Uani 1 1 d . U . . .
C17 C 0.9245(9) 0.3197(6) 0.3346(5) 0.026(3) Uani 1 1 d . . . . .
H17A H 0.9833 0.3068 0.3371 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8703(9) 0.2891(6) 0.3681(5) 0.022(3) Uani 1 1 d . . . . .
C19 C 0.7858(10) 0.3102(7) 0.3661(6) 0.035(4) Uani 1 1 d . . . . .
C20 C 0.7544(8) 0.3569(6) 0.3276(5) 0.021(3) Uani 1 1 d . U . . .
H20A H 0.7272 0.3932 0.3472 0.025 Uiso 1 1 calc R U . . .
H20B H 0.7081 0.3351 0.3042 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9087(10) 0.2379(7) 0.4112(5) 0.032(4) Uani 1 1 d . . . . .
H21A H 0.8614 0.2134 0.4269 0.038 Uiso 1 1 calc R U . . .
H21B H 0.9450 0.2052 0.3937 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9614(9) 0.2737(6) 0.4551(5) 0.020(3) Uani 1 1 d . U . . .
C23 C 1.0495(10) 0.2794(7) 0.4545(6) 0.036(4) Uani 1 1 d . . . . .
C24 C 1.0958(10) 0.3132(6) 0.4973(6) 0.032(4) Uani 1 1 d . . . . .
H24A H 1.1567 0.3165 0.4976 0.038 Uiso 1 1 calc R U . . .
C25 C 1.0544(9) 0.3416(7) 0.5388(6) 0.028(4) Uani 1 1 d . U . . .
C26 C 0.9662(9) 0.3379(6) 0.5399(6) 0.027(4) Uani 1 1 d . . . . .
C27 C 0.9187(9) 0.3039(6) 0.4963(6) 0.029(4) Uani 1 1 d . . . . .
H27A H 0.8577 0.3018 0.4953 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1057(9) 0.3806(6) 0.5840(5) 0.026(3) Uani 1 1 d . . . . .
H28A H 1.0824 0.3711 0.6192 0.031 Uiso 1 1 calc R U . . .
H28B H 1.1667 0.3663 0.5863 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1003(8) 0.4542(6) 0.5726(5) 0.019(3) Uani 1 1 d . . . . .
C30 C 1.1559(8) 0.4856(6) 0.5403(5) 0.015(3) Uani 1 1 d . U . . .
C31 C 1.1481(8) 0.5524(6) 0.5281(5) 0.018(3) Uani 1 1 d . . . . .
H31A H 1.1866 0.5725 0.5051 0.022 Uiso 1 1 calc R U . . .
C32 C 1.0855(8) 0.5898(6) 0.5486(5) 0.017(3) Uani 1 1 d . U . . .
C33 C 1.0288(8) 0.5601(6) 0.5817(5) 0.014(3) Uani 1 1 d . U . . .
C34 C 1.0388(8) 0.4930(6) 0.5935(5) 0.018(3) Uani 1 1 d . U . . .
H34A H 1.0014 0.4729 0.6173 0.021 Uiso 1 1 calc R U . . .
C35 C 1.0779(7) 0.6638(6) 0.5358(5) 0.015(3) Uani 1 1 d . . . . .
H35A H 1.0586 0.6876 0.5677 0.018 Uiso 1 1 calc R U . . .
H35B H 1.1351 0.6814 0.5285 0.018 Uiso 1 1 calc R U . . .
C36 C 1.1642(8) 0.7087(6) 0.3836(5) 0.024(3) Uani 1 1 d . . . . .
H36A H 1.1474 0.7553 0.3750 0.029 Uiso 1 1 calc R U . . .
H36B H 1.1432 0.6795 0.3530 0.029 Uiso 1 1 calc R U . . .
C37 C 1.2614(8) 0.7023(6) 0.3960(5) 0.021(3) Uani 1 1 d . U . . .
H37A H 1.2769 0.6548 0.4018 0.025 Uiso 1 1 calc R U . . .
H37B H 1.2795 0.7271 0.4296 0.025 Uiso 1 1 calc R U . . .
C38 C 1.3490(9) 0.6612(7) 0.3044(6) 0.034(4) Uani 1 1 d . . . . .
H38A H 1.4005 0.6714 0.2849 0.041 Uiso 1 1 calc R U . . .
H38B H 1.3655 0.6265 0.3317 0.041 Uiso 1 1 calc R U . . .
C39 C 1.2787(8) 0.6334(6) 0.2639(5) 0.027(4) Uani 1 1 d . . . . .
H39A H 1.2690 0.6637 0.2324 0.033 Uiso 1 1 calc R U . . .
H39B H 1.2241 0.6286 0.2813 0.033 Uiso 1 1 calc R U . . .
C40 C 1.2291(8) 0.5316(6) 0.1911(5) 0.027(3) Uani 1 1 d . . . . .
H40A H 1.1731 0.5436 0.2046 0.032 Uiso 1 1 calc R U . . .
H40B H 1.2359 0.5575 0.1577 0.032 Uiso 1 1 calc R U . . .
C41 C 1.2307(8) 0.4575(6) 0.1784(5) 0.023(3) Uani 1 1 d . U . . .
H41A H 1.2902 0.4449 0.1714 0.028 Uiso 1 1 calc R U . . .
H41B H 1.1937 0.4494 0.1446 0.028 Uiso 1 1 calc R U . . .
C42 C 1.0813(8) 0.4220(6) 0.2292(5) 0.026(3) Uani 1 1 d . . . . .
H42A H 1.0732 0.4701 0.2361 0.032 Uiso 1 1 calc R U . . .
H42B H 1.0530 0.4115 0.1929 0.032 Uiso 1 1 calc R U . . .
C43 C 1.0415(8) 0.3821(6) 0.2712(5) 0.024(3) Uani 1 1 d . U . . .
H43A H 1.0505 0.3339 0.2657 0.029 Uiso 1 1 calc R U . . .
H43B H 1.0653 0.3947 0.3081 0.029 Uiso 1 1 calc R U . . .
C44 C 0.7491(8) 0.6732(6) 0.5019(6) 0.026(3) Uani 1 1 d . . . . .
H44A H 0.7722 0.7057 0.5294 0.031 Uiso 1 1 calc R U . . .
H44B H 0.7667 0.6278 0.5140 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6526(9) 0.6783(7) 0.4934(5) 0.034(4) Uani 1 1 d . . . . .
H45A H 0.6297 0.6398 0.4718 0.041 Uiso 1 1 calc R U . . .
H45B H 0.6368 0.7194 0.4728 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6534(10) 0.6118(7) 0.5938(6) 0.041(4) Uani 1 1 d . . . . .
H46A H 0.7161 0.6200 0.5991 0.050 Uiso 1 1 calc R U . . .
H46B H 0.6311 0.6106 0.6302 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6388(10) 0.5433(7) 0.5673(7) 0.051(5) Uani 1 1 d . . . . .
H47A H 0.6804 0.5109 0.5845 0.061 Uiso 1 1 calc R U . . .
H47B H 0.6483 0.5461 0.5283 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5147(10) 0.4586(7) 0.5184(6) 0.044(4) Uani 1 1 d . . . . .
H48A H 0.4558 0.4401 0.5173 0.053 Uiso 1 1 calc R U . . .
H48B H 0.5197 0.4836 0.4843 0.053 Uiso 1 1 calc R U . . .
C49 C 0.5774(9) 0.4025(7) 0.5208(6) 0.040(4) Uani 1 1 d . . . . .
H49A H 0.5913 0.3890 0.5590 0.048 Uiso 1 1 calc R U . . .
H49B H 0.6313 0.4169 0.5058 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6272(8) 0.2915(6) 0.4651(5) 0.026(3) Uani 1 1 d . U . . .
H50A H 0.6724 0.2963 0.4953 0.032 Uiso 1 1 calc R U . . .
H50B H 0.6147 0.2434 0.4602 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6605(10) 0.3187(7) 0.4135(6) 0.042(4) Uani 1 1 d . . . . .
H51A H 0.6160 0.3145 0.3828 0.050 Uiso 1 1 calc R U . . .
H51B H 0.6759 0.3664 0.4182 0.050 Uiso 1 1 calc R U . . .
C52 C 0.9881(10) 0.6314(7) 0.2264(6) 0.040(4) Uani 1 1 d . . . . .
H52A H 1.0305 0.6659 0.2201 0.061 Uiso 1 1 calc R U . . .
H52B H 1.0179 0.5905 0.2387 0.061 Uiso 1 1 calc R U . . .
H52C H 0.9525 0.6225 0.1927 0.061 Uiso 1 1 calc R U . . .
C53 C 1.1730(11) 0.2683(10) 0.4044(7) 0.069(6) Uani 1 1 d . . . . .
H53A H 1.1924 0.2437 0.3734 0.104 Uiso 1 1 calc R U . . .
H53B H 1.1752 0.3162 0.3972 0.104 Uiso 1 1 calc R U . . .
H53C H 1.2105 0.2578 0.4370 0.104 Uiso 1 1 calc R U . . .
C54 C 1.2747(9) 0.4721(8) 0.4841(7) 0.055(5) Uani 1 1 d . . . . .
H54A H 1.3142 0.4380 0.4725 0.083 Uiso 1 1 calc R U . . .
H54B H 1.2413 0.4907 0.4523 0.083 Uiso 1 1 calc R U . . .
H54C H 1.3077 0.5078 0.5032 0.083 Uiso 1 1 calc R U . . .
C55 C 0.6134(9) 0.5167(7) 0.3654(6) 0.041(4) Uani 1 1 d . . . . .
H55A H 0.5701 0.4823 0.3700 0.062 Uiso 1 1 calc R U . . .
H55B H 0.6453 0.5259 0.4003 0.062 Uiso 1 1 calc R U . . .
H55C H 0.5848 0.5575 0.3516 0.062 Uiso 1 1 calc R U . . .
C56 C 0.8399(9) 0.3601(7) 0.5844(7) 0.045(4) Uani 1 1 d . . . . .
H56A H 0.8223 0.3809 0.6176 0.067 Uiso 1 1 calc R U . . .
H56B H 0.8121 0.3831 0.5527 0.067 Uiso 1 1 calc R U . . .
H56C H 0.8227 0.3132 0.5836 0.067 Uiso 1 1 calc R U . . .
C57 C 0.8952(8) 0.5696(7) 0.6223(6) 0.029(4) Uani 1 1 d . . . . .
H57A H 0.8577 0.6035 0.6366 0.044 Uiso 1 1 calc R U . . .
H57B H 0.8636 0.5458 0.5924 0.044 Uiso 1 1 calc R U . . .
H57C H 0.9134 0.5381 0.6512 0.044 Uiso 1 1 calc R U . . .
C59 C 1.0436(8) 0.1852(6) 0.6496(5) 0.019(3) Uani 1 1 d . U . . .
C60 C 1.0164(8) 0.1914(6) 0.7011(5) 0.020(3) Uani 1 1 d . . . . .
C61 C 0.9262(9) 0.1891(6) 0.7071(5) 0.026(3) Uani 1 1 d . . . . .
H61A H 0.9059 0.1917 0.7422 0.031 Uiso 1 1 calc R U . . .
C62 C 0.8704(8) 0.1834(6) 0.6637(5) 0.021(3) Uani 1 1 d . . . . .
C63 C 0.8963(8) 0.1760(6) 0.6111(5) 0.021(3) Uani 1 1 d . U . . .
C64 C 0.9839(8) 0.1781(6) 0.6059(5) 0.017(3) Uani 1 1 d . U . . .
H64A H 1.0037 0.1744 0.5707 0.021 Uiso 1 1 calc R U . . .
C65 C 0.8289(8) 0.1673(6) 0.5602(5) 0.019(3) Uani 1 1 d . U . . .
H65A H 0.7725 0.1854 0.5688 0.023 Uiso 1 1 calc R U . . .
H65B H 0.8484 0.1929 0.5292 0.023 Uiso 1 1 calc R U . . .
C66 C 0.8188(8) 0.0947(6) 0.5444(5) 0.017(3) Uani 1 1 d . . . . .
C67 C 0.8734(8) 0.0651(6) 0.5112(5) 0.020(3) Uani 1 1 d . . . . .
C68 C 0.8634(8) -0.0022(6) 0.4960(5) 0.022(3) Uani 1 1 d . . . . .
H68A H 0.9031 -0.0221 0.4738 0.026 Uiso 1 1 calc R U . . .
C69 C 0.7959(8) -0.0398(6) 0.5133(5) 0.018(3) Uani 1 1 d . . . . .
C70 C 0.7416(9) -0.0097(7) 0.5454(6) 0.028(4) Uani 1 1 d . . . . .
C71 C 0.7519(8) 0.0575(6) 0.5617(6) 0.026(3) Uani 1 1 d . . . . .
H71A H 0.7126 0.0771 0.5845 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7878(9) -0.1123(6) 0.4994(6) 0.032(4) Uani 1 1 d . . . . .
H72A H 0.8170 -0.1214 0.4661 0.038 Uiso 1 1 calc R U . . .
H72B H 0.7263 -0.1241 0.4922 0.038 Uiso 1 1 calc R U . . .
C73 C 0.8281(8) -0.1548(6) 0.5459(5) 0.022(3) Uani 1 1 d . . . . .
C74 C 0.9185(9) -0.1641(6) 0.5529(5) 0.024(3) Uani 1 1 d . . . . .
C75 C 0.9520(8) -0.1992(6) 0.5986(5) 0.023(3) Uani 1 1 d . . . . .
H75A H 1.0127 -0.2038 0.6048 0.027 Uiso 1 1 calc R U . . .
C76 C 0.9003(10) -0.2271(6) 0.6350(6) 0.032(4) Uani 1 1 d . . . . .
C77 C 0.8124(9) -0.2230(7) 0.6265(6) 0.026(3) Uani 1 1 d . . . . .
C78 C 0.7742(10) -0.1839(7) 0.5828(6) 0.034(4) Uani 1 1 d . . . . .
H78A H 0.7137 -0.1775 0.5786 0.040 Uiso 1 1 calc R U . . .
C79 C 0.9428(10) -0.2625(7) 0.6847(5) 0.034(4) Uani 1 1 d . . . . .
H79A H 0.8983 -0.2853 0.7043 0.041 Uiso 1 1 calc R U . . .
H79B H 0.9832 -0.2967 0.6731 0.041 Uiso 1 1 calc R U . . .
C80 C 0.9910(9) -0.2131(6) 0.7221(5) 0.021(3) Uani 1 1 d . U . . .
C81 C 1.0800(9) -0.2012(6) 0.7192(5) 0.024(3) Uani 1 1 d . . . . .
C82 C 1.1241(9) -0.1577(7) 0.7551(5) 0.030(4) Uani 1 1 d . . . . .
H82A H 1.1842 -0.1510 0.7535 0.036 Uiso 1 1 calc R U . . .
C83 C 1.0810(8) -0.1246(6) 0.7925(5) 0.019(3) Uani 1 1 d . U . . .
C84 C 0.9934(9) -0.1350(7) 0.7943(5) 0.025(3) Uani 1 1 d . U . . .
C85 C 0.9502(9) -0.1784(6) 0.7606(6) 0.025(3) Uani 1 1 d . . . . .
H85A H 0.8904 -0.1852 0.7635 0.030 Uiso 1 1 calc R U . . .
C86 C 1.1285(9) -0.0748(6) 0.8319(5) 0.029(4) Uani 1 1 d . . . . .
H86A H 1.1064 -0.0795 0.8682 0.035 Uiso 1 1 calc R U . . .
H86B H 1.1906 -0.0859 0.8356 0.035 Uiso 1 1 calc R U . . .
C87 C 1.1174(9) -0.0031(6) 0.8133(5) 0.025(3) Uani 1 1 d . . . . .
C88 C 1.1744(8) 0.0239(7) 0.7774(5) 0.025(3) Uani 1 1 d . U . . .
C89 C 1.1635(9) 0.0871(7) 0.7604(5) 0.032(4) Uani 1 1 d . . . . .
H89A H 1.2025 0.1048 0.7366 0.038 Uiso 1 1 calc R U . . .
C90 C 1.0971(8) 0.1285(6) 0.7763(5) 0.022(3) Uani 1 1 d . . . . .
C91 C 1.0423(9) 0.1001(7) 0.8127(5) 0.029(4) Uani 1 1 d . . . . .
C92 C 1.0556(9) 0.0339(7) 0.8307(6) 0.029(4) Uani 1 1 d . . . . .
H92A H 1.0193 0.0157 0.8560 0.034 Uiso 1 1 calc R U . . .
C93 C 1.0790(9) 0.1961(6) 0.7512(5) 0.029(4) Uani 1 1 d . . . . .
H93A H 1.1336 0.2162 0.7413 0.035 Uiso 1 1 calc R U . . .
H93B H 1.0546 0.2256 0.7781 0.035 Uiso 1 1 calc R U . . .
C94 C 1.1620(8) 0.1818(6) 0.5926(5) 0.021(3) Uani 1 1 d . . . . .
H94A H 1.1339 0.2145 0.5669 0.025 Uiso 1 1 calc R U . . .
H94B H 1.1519 0.1363 0.5780 0.025 Uiso 1 1 calc R U . . .
C95 C 1.2575(8) 0.1961(7) 0.6032(5) 0.028(4) Uani 1 1 d . . . . .
H95A H 1.2839 0.1619 0.6282 0.034 Uiso 1 1 calc R U . . .
H95B H 1.2654 0.2400 0.6211 0.034 Uiso 1 1 calc R U . . .
C96 C 1.3457(9) 0.1103(6) 0.5341(6) 0.036(4) Uani 1 1 d . . . . .
H96A H 1.4070 0.1093 0.5262 0.043 Uiso 1 1 calc R U . . .
H96B H 1.3404 0.0864 0.5687 0.043 Uiso 1 1 calc R U . . .
C97 C 1.2915(9) 0.0757(7) 0.4890(6) 0.041(4) Uani 1 1 d . . . . .
H97A H 1.2898 0.1031 0.4556 0.050 Uiso 1 1 calc R U . . .
H97B H 1.2318 0.0708 0.4994 0.050 Uiso 1 1 calc R U . . .
C98 C 1.2550(8) -0.0325(6) 0.4227(5) 0.024(3) Uani 1 1 d . U . . .
H98A H 1.1985 -0.0136 0.4302 0.029 Uiso 1 1 calc R U . . .
H98B H 1.2702 -0.0145 0.3875 0.029 Uiso 1 1 calc R U . . .
C99 C 1.2469(9) -0.1084(6) 0.4184(6) 0.034(4) Uani 1 1 d . . . . .
H99A H 1.3042 -0.1269 0.4124 0.041 Uiso 1 1 calc R U . . .
H99B H 1.2079 -0.1191 0.3860 0.041 Uiso 1 1 calc R U . . .
C100 C 1.0944(8) -0.1239(7) 0.4735(6) 0.030(4) Uani 1 1 d . . . . .
H10B H 1.0910 -0.0747 0.4749 0.035 Uiso 1 1 calc R U . . .
H10C H 1.0640 -0.1392 0.4390 0.035 Uiso 1 1 calc R U . . .
C101 C 1.0540(8) -0.1531(7) 0.5199(5) 0.026(3) Uani 1 1 d . . . . .
H10D H 1.0617 -0.2020 0.5202 0.031 Uiso 1 1 calc R U . . .
H10E H 1.0814 -0.1349 0.5543 0.031 Uiso 1 1 calc R U . . .
C102 C 0.7485(8) 0.2335(6) 0.6969(6) 0.031(4) Uani 1 1 d . . . . .
H10F H 0.7420 0.2724 0.6722 0.037 Uiso 1 1 calc R U . . .
H10G H 0.7880 0.2458 0.7287 0.037 Uiso 1 1 calc R U . . .
C103 C 0.6628(9) 0.2131(7) 0.7146(6) 0.033(4) Uani 1 1 d . . . . .
H10H H 0.6269 0.1957 0.6829 0.040 Uiso 1 1 calc R U . . .
H10I H 0.6335 0.2529 0.7280 0.040 Uiso 1 1 calc R U . . .
C104 C 0.6961(10) 0.0746(7) 0.7341(6) 0.037(4) Uani 1 1 d . . . . .
H10J H 0.7544 0.0799 0.7216 0.045 Uiso 1 1 calc R U . . .
H10U H 0.6994 0.0384 0.7614 0.045 Uiso 1 1 calc R U . . .
C105 C 0.6364(11) 0.0516(7) 0.6859(6) 0.050(5) Uani 1 1 d . . . . .
H10K H 0.6631 0.0132 0.6686 0.060 Uiso 1 1 calc R U . . .
H10L H 0.6303 0.0880 0.6589 0.060 Uiso 1 1 calc R U . . .
C106 C 0.5537(10) -0.0418(8) 0.7475(6) 0.051(5) Uani 1 1 d . . . . .
H10M H 0.5913 -0.0269 0.7794 0.061 Uiso 1 1 calc R U . . .
H10N H 0.4997 -0.0591 0.7607 0.061 Uiso 1 1 calc R U . . .
C107 C 0.5988(13) -0.0979(8) 0.7185(7) 0.067(6) Uani 1 1 d . . . . .
H10O H 0.6553 -0.0821 0.7082 0.081 Uiso 1 1 calc R U . . .
H10P H 0.5635 -0.1105 0.6849 0.081 Uiso 1 1 calc R U . . .
C108 C 0.7106(13) -0.2041(9) 0.7314(7) 0.068(6) Uani 1 1 d . . . . .
H10Q H 0.7549 -0.1688 0.7306 0.081 Uiso 1 1 calc R U . . .
H10R H 0.7353 -0.2410 0.7543 0.081 Uiso 1 1 calc R U . . .
C109 C 0.6889(11) -0.2282(10) 0.6770(7) 0.069(6) Uani 1 1 d . . . . .
H10S H 0.6411 -0.2607 0.6770 0.083 Uiso 1 1 calc R U . . .
H10T H 0.6701 -0.1907 0.6529 0.083 Uiso 1 1 calc R U . . .
C110 C 1.0043(9) 0.0781(6) 0.4670(6) 0.029(4) Uani 1 1 d . . . . .
H11A H 1.0437 0.1133 0.4573 0.044 Uiso 1 1 calc R U . . .
H11B H 1.0355 0.0459 0.4910 0.044 Uiso 1 1 calc R U . . .
H11C H 0.9805 0.0555 0.4340 0.044 Uiso 1 1 calc R U . . .
C111 C 1.2033(11) -0.2171(8) 0.6707(8) 0.075(6) Uani 1 1 d . . . . .
H11D H 1.2252 -0.2456 0.6428 0.112 Uiso 1 1 calc R U . . .
H11E H 1.2022 -0.1707 0.6584 0.112 Uiso 1 1 calc R U . . .
H11F H 1.2409 -0.2210 0.7043 0.112 Uiso 1 1 calc R U . . .
C112 C 1.2972(9) 0.0075(7) 0.7279(6) 0.038(4) Uani 1 1 d . . . . .
H11G H 1.3401 -0.0266 0.7214 0.057 Uiso 1 1 calc R U . . .
H11H H 1.2655 0.0196 0.6935 0.057 Uiso 1 1 calc R U . . .
H11I H 1.3261 0.0470 0.7439 0.057 Uiso 1 1 calc R U . . .
C113 C 0.5908(10) -0.0326(9) 0.5443(8) 0.070(6) Uani 1 1 d . . . . .
H11J H 0.5493 -0.0604 0.5617 0.105 Uiso 1 1 calc R U . . .
H11K H 0.5777 0.0145 0.5500 0.105 Uiso 1 1 calc R U . . .
H11L H 0.5870 -0.0421 0.5053 0.105 Uiso 1 1 calc R U . . .
C114 C 0.8621(9) -0.0986(8) 0.8302(6) 0.042(4) Uani 1 1 d . . . . .
H11M H 0.8419 -0.0721 0.8599 0.063 Uiso 1 1 calc R U . . .
H11N H 0.8404 -0.0791 0.7954 0.063 Uiso 1 1 calc R U . . .
H11O H 0.8408 -0.1443 0.8325 0.063 Uiso 1 1 calc R U . . .
C115 C 0.9106(9) 0.1134(7) 0.8544(6) 0.043(4) Uani 1 1 d . . . . .
H11P H 0.8700 0.1479 0.8639 0.065 Uiso 1 1 calc R U . . .
H11Q H 0.8808 0.0813 0.8297 0.065 Uiso 1 1 calc R U . . .
H11R H 0.9337 0.0905 0.8874 0.065 Uiso 1 1 calc R U . . .
C116 C 0.9302(9) 0.4915(10) 0.4242(6) 0.073(6) Uani 1 1 d D . . . .
H11S H 0.9821 0.4889 0.4493 0.109 Uiso 1 1 calc R U . . .
H11T H 0.9314 0.5326 0.4030 0.109 Uiso 1 1 calc R U . . .
H11U H 0.9280 0.4531 0.3997 0.109 Uiso 1 1 calc R U . . .
C117 C 0.8500(9) 0.4914(9) 0.4566(6) 0.068(6) Uani 1 1 d D . . . .
C118 C 0.9677(8) -0.0160(10) 0.6589(8) 0.087(7) Uani 1 1 d D . . . .
H11V H 0.9737 0.0324 0.6562 0.131 Uiso 1 1 calc R U . . .
H11W H 0.9724 -0.0361 0.6232 0.131 Uiso 1 1 calc R U . . .
H11$ H 1.0133 -0.0336 0.6846 0.131 Uiso 1 1 calc R U . . .
C119 C 0.8793(7) -0.0330(8) 0.6789(6) 0.054(5) Uani 1 1 d D . . . .
N1 N 0.7902(9) 0.4906(10) 0.4817(7) 0.093(6) Uani 1 1 d D . . . .
N2 N 0.8121(8) -0.0471(8) 0.6924(6) 0.070(5) Uani 1 1 d D . . . .


_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 Br1 2.4428(15) . ?
Hg1 Br2 2.4448(16) . ?
Hg1 S1 2.851(4) . ?
Hg2 Br3 2.4764(17) . ?
Hg2 Br4 2.5528(17) . ?
Hg2 S3 2.670(4) . ?
Hg2 S2 2.674(4) . ?
Hg3 Br6 2.5103(17) . ?
Hg3 Br5 2.5416(18) . ?
Hg3 S4 2.584(4) . ?
Hg3 S5 2.677(4) . ?
Hg4 Br8 2.4537(16) . ?
Hg4 Br7 2.4607(15) . ?
Hg4 S9 2.738(3) . ?
Hg5 Br9 2.4661(18) . ?
Hg5 Br10 2.5003(17) . ?
Hg5 S7 2.732(4) . ?
Hg5 S8 2.735(4) . ?
Hg6 Br12 2.4587(16) . ?
Hg6 Br11 2.5537(15) . ?
Hg6 S12 2.616(4) . ?
Hg6 S11 2.766(4) . ?
S1 C96 1.813(13) . ?
S1 C95 1.816(13) . ?
S2 C97 1.815(15) . ?
S2 C98 1.820(13) . ?
S3 C100 1.827(13) . ?
S3 C99 1.834(14) . ?
S4 C104 1.791(14) . ?
S4 C103 1.822(14) . ?
S5 C106 1.779(16) . ?
S5 C105 1.827(17) . ?
S6 C107 1.808(17) . ?
S6 C108 1.872(18) . ?
S7 C41 1.811(12) . ?
S7 C42 1.816(13) . ?
S8 C39 1.818(14) . ?
S8 C40 1.826(12) . ?
S9 C38 1.813(13) . ?
S9 C37 1.841(12) . ?
S10 C50 1.785(13) . ?
S10 C49 1.798(15) . ?
S11 C47 1.806(15) . ?
S11 C48 1.816(15) . ?
S12 C46 1.771(14) . ?
S12 C45 1.806(13) . ?
O1 C1 1.391(14) . ?
O1 C36 1.435(14) . ?
O2 C9 1.376(14) . ?
O2 C52 1.407(15) . ?
O3 C16 1.413(15) . ?
O3 C43 1.459(15) . ?
O4 C23 1.369(16) . ?
O4 C53 1.424(18) . ?
O5 C30 1.413(14) . ?
O5 C54 1.428(16) . ?
O6 C4 1.404(14) . ?
O6 C44 1.425(15) . ?
O7 C12 1.379(15) . ?
O7 C55 1.442(15) . ?
O8 C19 1.398(16) . ?
O8 C51 1.436(17) . ?
O9 C26 1.363(15) . ?
O9 C56 1.418(16) . ?
O10 C57 1.392(14) . ?
O10 C33 1.395(14) . ?
O11 C59 1.382(15) . ?
O11 C94 1.439(14) . ?
O12 C110 1.390(14) . ?
O12 C67 1.393(14) . ?
O13 C74 1.357(15) . ?
O13 C101 1.403(14) . ?
O14 C81 1.381(15) . ?
O14 C111 1.417(17) . ?
O15 C88 1.375(15) . ?
O15 C112 1.411(15) . ?
O16 C62 1.410(15) . ?
O16 C102 1.422(14) . ?
O17 C70 1.413(16) . ?
O17 C113 1.428(17) . ?
O18 C77 1.359(16) . ?
O18 C109 1.411(18) . ?
O19 C84 1.398(15) . ?
O19 C114 1.439(16) . ?
O20 C91 1.398(16) . ?
O20 C115 1.407(15) . ?
C1 C2 1.366(16) . ?
C1 C6 1.428(17) . ?
C2 C3 1.390(16) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(17) . ?
C3 C7 1.504(16) . ?
C4 C5 1.405(18) . ?
C5 C6 1.394(17) . ?
C5 H5A 0.9500 . ?
C6 C35 1.495(16) . ?
C7 C8 1.539(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.370(16) . ?
C8 C9 1.411(18) . ?
C9 C10 1.372(17) . ?
C10 C11 1.366(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.401(18) . ?
C11 C14 1.489(17) . ?
C12 C13 1.367(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.515(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.409(18) . ?
C15 C20 1.415(17) . ?
C16 C17 1.342(17) . ?
C17 C18 1.376(18) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(18) . ?
C18 C21 1.565(18) . ?
C19 C20 1.396(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.492(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.379(19) . ?
C22 C27 1.400(18) . ?
C23 C24 1.406(19) . ?
C24 C25 1.380(18) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(19) . ?
C25 C28 1.536(17) . ?
C26 C27 1.430(19) . ?
C27 H27A 0.9500 . ?
C28 C29 1.506(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.369(16) . ?
C29 C30 1.377(16) . ?
C30 C31 1.379(16) . ?
C31 C32 1.362(16) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(16) . ?
C32 C35 1.521(16) . ?
C33 C34 1.386(16) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.528(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.487(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.506(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.53(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.488(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.517(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 C64 1.374(17) . ?
C59 C60 1.381(17) . ?
C60 C61 1.427(18) . ?
C60 C93 1.517(18) . ?
C61 C62 1.331(17) . ?
C61 H61A 0.9500 . ?
C62 C63 1.401(17) . ?
C63 C64 1.383(16) . ?
C63 C65 1.582(17) . ?
C64 H64A 0.9500 . ?
C65 C66 1.514(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.367(17) . ?
C66 C71 1.379(17) . ?
C67 C68 1.409(17) . ?
C68 C69 1.390(17) . ?
C68 H68A 0.9500 . ?
C69 C70 1.350(18) . ?
C69 C72 1.499(17) . ?
C70 C71 1.414(18) . ?
C71 H71A 0.9500 . ?
C72 C73 1.526(18) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.417(18) . ?
C73 C74 1.418(18) . ?
C74 C75 1.396(17) . ?
C75 C76 1.376(18) . ?
C75 H75A 0.9500 . ?
C76 C77 1.371(19) . ?
C76 C79 1.524(19) . ?
C77 C78 1.425(19) . ?
C78 H78A 0.9500 . ?
C79 C80 1.515(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C85 1.376(17) . ?
C80 C81 1.415(18) . ?
C81 C82 1.387(18) . ?
C82 C83 1.361(17) . ?
C82 H82A 0.9500 . ?
C83 C84 1.386(18) . ?
C83 C86 1.544(17) . ?
C84 C85 1.348(18) . ?
C85 H85A 0.9500 . ?
C86 C87 1.518(17) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C92 1.317(17) . ?
C87 C88 1.413(18) . ?
C88 C89 1.344(18) . ?
C89 C90 1.407(18) . ?
C89 H89A 0.9500 . ?
C90 C91 1.411(18) . ?
C90 C93 1.511(17) . ?
C91 C92 1.411(18) . ?
C92 H92A 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.517(17) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.514(18) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.533(16) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.474(18) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.497(17) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 C105 1.52(2) . ?
C104 H10J 0.9900 . ?
C104 H10U 0.9900 . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.54(2) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C109 1.45(2) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 C117 1.5399(11) . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C117 N1 1.1600(11) . ?
C118 C119 1.5401(12) . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11$ 0.9800 . ?
C119 N2 1.1601(12) . ?

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
Br1 Hg1 Br2 166.20(6) . . ?
Br1 Hg1 S1 98.88(8) . . ?
Br2 Hg1 S1 93.70(8) . . ?
Br3 Hg2 Br4 123.23(6) . . ?
Br3 Hg2 S3 120.50(9) . . ?
Br4 Hg2 S3 102.62(8) . . ?
Br3 Hg2 S2 118.04(9) . . ?
Br4 Hg2 S2 101.34(9) . . ?
S3 Hg2 S2 82.74(11) . . ?
Br6 Hg3 Br5 123.05(6) . . ?
Br6 Hg3 S4 117.97(10) . . ?
Br5 Hg3 S4 109.65(10) . . ?
Br6 Hg3 S5 111.16(11) . . ?
Br5 Hg3 S5 101.55(11) . . ?
S4 Hg3 S5 85.52(13) . . ?
Br8 Hg4 Br7 147.14(6) . . ?
Br8 Hg4 S9 108.43(8) . . ?
Br7 Hg4 S9 103.36(8) . . ?
Br9 Hg5 Br10 139.95(6) . . ?
Br9 Hg5 S7 106.09(9) . . ?
Br10 Hg5 S7 102.28(9) . . ?
Br9 Hg5 S8 111.19(9) . . ?
Br10 Hg5 S8 100.72(9) . . ?
S7 Hg5 S8 80.76(11) . . ?
Br12 Hg6 Br11 126.99(6) . . ?
Br12 Hg6 S12 122.77(9) . . ?
Br11 Hg6 S12 104.17(9) . . ?
Br12 Hg6 S11 110.90(9) . . ?
Br11 Hg6 S11 97.65(9) . . ?
S12 Hg6 S11 82.10(11) . . ?
C96 S1 C95 103.9(7) . . ?
C96 S1 Hg1 103.3(4) . . ?
C95 S1 Hg1 97.6(4) . . ?
C97 S2 C98 98.4(6) . . ?
C97 S2 Hg2 101.6(5) . . ?
C98 S2 Hg2 98.6(4) . . ?
C100 S3 C99 102.3(6) . . ?
C100 S3 Hg2 103.9(5) . . ?
C99 S3 Hg2 100.4(4) . . ?
C104 S4 C103 104.9(7) . . ?
C104 S4 Hg3 98.1(5) . . ?
C103 S4 Hg3 98.2(5) . . ?
C106 S5 C105 101.7(7) . . ?
C106 S5 Hg3 104.2(5) . . ?
C105 S5 Hg3 96.9(5) . . ?
C107 S6 C108 97.0(8) . . ?
C41 S7 C42 102.3(6) . . ?
C41 S7 Hg5 99.7(4) . . ?
C42 S7 Hg5 103.1(4) . . ?
C39 S8 C40 100.0(6) . . ?
C39 S8 Hg5 102.2(5) . . ?
C40 S8 Hg5 95.7(4) . . ?
C38 S9 C37 103.1(6) . . ?
C38 S9 Hg4 98.7(5) . . ?
C37 S9 Hg4 96.2(4) . . ?
C50 S10 C49 101.0(6) . . ?
C47 S11 C48 100.2(7) . . ?
C47 S11 Hg6 95.6(5) . . ?
C48 S11 Hg6 102.3(5) . . ?
C46 S12 C45 104.1(7) . . ?
C46 S12 Hg6 99.4(5) . . ?
C45 S12 Hg6 103.2(5) . . ?
C1 O1 C36 115.8(9) . . ?
C9 O2 C52 118.8(10) . . ?
C16 O3 C43 113.6(9) . . ?
C23 O4 C53 117.1(12) . . ?
C30 O5 C54 116.8(10) . . ?
C4 O6 C44 117.4(10) . . ?
C12 O7 C55 118.9(10) . . ?
C19 O8 C51 113.1(10) . . ?
C26 O9 C56 117.3(11) . . ?
C57 O10 C33 118.4(9) . . ?
C59 O11 C94 117.6(9) . . ?
C110 O12 C67 119.7(10) . . ?
C74 O13 C101 115.7(10) . . ?
C81 O14 C111 115.6(11) . . ?
C88 O15 C112 117.2(10) . . ?
C62 O16 C102 112.7(9) . . ?
C70 O17 C113 114.8(12) . . ?
C77 O18 C109 118.6(13) . . ?
C84 O19 C114 116.3(11) . . ?
C91 O20 C115 116.5(10) . . ?
C2 C1 O1 124.8(11) . . ?
C2 C1 C6 121.7(11) . . ?
O1 C1 C6 113.4(11) . . ?
C1 C2 C3 120.8(11) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.1(11) . . ?
C4 C3 C7 121.5(11) . . ?
C2 C3 C7 119.3(11) . . ?
C3 C4 O6 117.5(11) . . ?
C3 C4 C5 120.6(12) . . ?
O6 C4 C5 121.9(11) . . ?
C6 C5 C4 121.4(12) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 116.3(12) . . ?
C5 C6 C35 121.6(12) . . ?
C1 C6 C35 122.1(11) . . ?
C3 C7 C8 109.7(10) . . ?
C3 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C3 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 117.4(12) . . ?
C13 C8 C7 121.3(12) . . ?
C9 C8 C7 121.1(11) . . ?
C10 C9 O2 124.5(12) . . ?
C10 C9 C8 119.3(12) . . ?
O2 C9 C8 116.2(11) . . ?
C11 C10 C9 123.2(12) . . ?
C11 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
C10 C11 C12 117.1(12) . . ?
C10 C11 C14 121.5(12) . . ?
C12 C11 C14 121.4(12) . . ?
C13 C12 O7 125.0(12) . . ?
C13 C12 C11 120.4(12) . . ?
O7 C12 C11 114.6(11) . . ?
C12 C13 C8 122.5(12) . . ?
C12 C13 H13A 118.7 . . ?
C8 C13 H13A 118.7 . . ?
C11 C14 C15 113.1(10) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 117.9(12) . . ?
C16 C15 C14 123.2(12) . . ?
C20 C15 C14 118.8(12) . . ?
C17 C16 C15 120.1(14) . . ?
C17 C16 O3 125.9(13) . . ?
C15 C16 O3 114.0(12) . . ?
C16 C17 C18 123.2(14) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C17 C18 C19 118.2(13) . . ?
C17 C18 C21 119.0(12) . . ?
C19 C18 C21 122.5(12) . . ?
C18 C19 C20 120.7(13) . . ?
C18 C19 O8 115.6(13) . . ?
C20 C19 O8 123.7(13) . . ?
C19 C20 C15 119.6(12) . . ?
C19 C20 H20A 107.4 . . ?
C15 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
C15 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C22 C21 C18 109.7(10) . . ?
C22 C21 H21A 109.7 . . ?
C18 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 120.3(13) . . ?
C23 C22 C21 121.4(13) . . ?
C27 C22 C21 118.2(13) . . ?
O4 C23 C22 117.2(13) . . ?
O4 C23 C24 123.9(14) . . ?
C22 C23 C24 118.8(13) . . ?
C25 C24 C23 121.1(14) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C24 121.4(14) . . ?
C26 C25 C28 118.3(13) . . ?
C24 C25 C28 120.3(13) . . ?
O9 C26 C25 117.8(13) . . ?
O9 C26 C27 124.4(13) . . ?
C25 C26 C27 117.7(13) . . ?
C22 C27 C26 120.5(13) . . ?
C22 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C25 110.3(10) . . ?
C29 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C25 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C34 C29 C30 116.9(12) . . ?
C34 C29 C28 121.1(12) . . ?
C30 C29 C28 122.0(12) . . ?
C29 C30 C31 121.6(11) . . ?
C29 C30 O5 114.2(11) . . ?
C31 C30 O5 124.1(11) . . ?
C32 C31 C30 120.5(12) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 119.6(11) . . ?
C31 C32 C35 120.5(11) . . ?
C33 C32 C35 119.9(11) . . ?
C34 C33 C32 118.4(11) . . ?
C34 C33 O10 123.2(11) . . ?
C32 C33 O10 118.3(10) . . ?
C29 C34 C33 122.9(12) . . ?
C29 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
C6 C35 C32 111.6(10) . . ?
C6 C35 H35A 109.3 . . ?
C32 C35 H35A 109.3 . . ?
C6 C35 H35B 109.3 . . ?
C32 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 C37 102.2(10) . . ?
O1 C36 H36A 111.3 . . ?
C37 C36 H36A 111.3 . . ?
O1 C36 H36B 111.3 . . ?
C37 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C36 C37 S9 109.9(9) . . ?
C36 C37 H37A 109.7 . . ?
S9 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
S9 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 S9 113.8(10) . . ?
C39 C38 H38A 108.8 . . ?
S9 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
S9 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 S8 106.8(9) . . ?
C38 C39 H39A 110.4 . . ?
S8 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
S8 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 S8 110.2(9) . . ?
C41 C40 H40A 109.6 . . ?
S8 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
S8 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 S7 115.5(9) . . ?
C40 C41 H41A 108.4 . . ?
S7 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
S7 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 S7 109.7(9) . . ?
C43 C42 H42A 109.7 . . ?
S7 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
S7 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O3 C43 C42 103.1(10) . . ?
O3 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
O3 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
O6 C44 C45 104.9(11) . . ?
O6 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
O6 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 S12 110.8(10) . . ?
C44 C45 H45A 109.5 . . ?
S12 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
S12 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 S12 115.8(11) . . ?
C47 C46 H46A 108.3 . . ?
S12 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
S12 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 S11 109.6(10) . . ?
C46 C47 H47A 109.7 . . ?
S11 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
S11 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 S11 113.7(11) . . ?
C49 C48 H48A 108.8 . . ?
S11 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
S11 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 S10 109.6(10) . . ?
C48 C49 H49A 109.7 . . ?
S10 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
S10 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 S10 112.4(10) . . ?
C51 C50 H50A 109.1 . . ?
S10 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
S10 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
O8 C51 C50 106.9(11) . . ?
O8 C51 H51A 110.3 . . ?
C50 C51 H51A 110.3 . . ?
O8 C51 H51B 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C53 H53A 109.5 . . ?
O4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C54 H54A 109.5 . . ?
O5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C55 H55A 109.5 . . ?
O7 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O7 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O9 C56 H56A 109.5 . . ?
O9 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O9 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O10 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C59 C60 119.6(12) . . ?
C64 C59 O11 124.2(11) . . ?
C60 C59 O11 116.2(11) . . ?
C59 C60 C61 118.2(12) . . ?
C59 C60 C93 122.3(12) . . ?
C61 C60 C93 119.3(12) . . ?
C62 C61 C60 120.2(12) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 122.7(12) . . ?
C61 C62 O16 120.4(12) . . ?
C63 C62 O16 116.6(11) . . ?
C64 C63 C62 116.3(12) . . ?
C64 C63 C65 121.8(11) . . ?
C62 C63 C65 121.9(12) . . ?
C59 C64 C63 122.8(12) . . ?
C59 C64 H64A 118.6 . . ?
C63 C64 H64A 118.6 . . ?
C66 C65 C63 111.0(10) . . ?
C66 C65 H65A 109.4 . . ?
C63 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C63 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C71 118.4(12) . . ?
C67 C66 C65 121.1(12) . . ?
C71 C66 C65 120.5(11) . . ?
C66 C67 O12 115.6(11) . . ?
C66 C67 C68 121.1(12) . . ?
O12 C67 C68 123.3(11) . . ?
C69 C68 C67 120.7(12) . . ?
C69 C68 H68A 119.7 . . ?
C67 C68 H68A 119.7 . . ?
C70 C69 C68 117.6(12) . . ?
C70 C69 C72 121.7(12) . . ?
C68 C69 C72 120.6(12) . . ?
C69 C70 O17 120.0(12) . . ?
C69 C70 C71 122.2(13) . . ?
O17 C70 C71 117.7(12) . . ?
C66 C71 C70 120.0(12) . . ?
C66 C71 H71A 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C69 C72 C73 110.4(11) . . ?
C69 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
C69 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C78 C73 C74 120.2(12) . . ?
C78 C73 C72 119.2(12) . . ?
C74 C73 C72 120.7(12) . . ?
O13 C74 C75 124.9(13) . . ?
O13 C74 C73 117.1(12) . . ?
C75 C74 C73 117.9(12) . . ?
C76 C75 C74 122.3(13) . . ?
C76 C75 H75A 118.9 . . ?
C74 C75 H75A 118.9 . . ?
C77 C76 C75 120.4(14) . . ?
C77 C76 C79 121.0(13) . . ?
C75 C76 C79 118.6(14) . . ?
O18 C77 C76 119.8(13) . . ?
O18 C77 C78 120.1(12) . . ?
C76 C77 C78 120.1(13) . . ?
C73 C78 C77 118.8(13) . . ?
C73 C78 H78A 120.6 . . ?
C77 C78 H78A 120.6 . . ?
C80 C79 C76 110.5(11) . . ?
C80 C79 H79A 109.6 . . ?
C76 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C76 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C85 C80 C81 117.4(12) . . ?
C85 C80 C79 121.4(12) . . ?
C81 C80 C79 121.2(12) . . ?
O14 C81 C82 123.5(13) . . ?
O14 C81 C80 115.7(12) . . ?
C82 C81 C80 120.7(13) . . ?
C83 C82 C81 119.8(13) . . ?
C83 C82 H82A 120.1 . . ?
C81 C82 H82A 120.1 . . ?
C82 C83 C84 119.4(13) . . ?
C82 C83 C86 120.6(12) . . ?
C84 C83 C86 120.0(12) . . ?
C85 C84 C83 121.4(13) . . ?
C85 C84 O19 123.2(12) . . ?
C83 C84 O19 115.4(12) . . ?
C84 C85 C80 121.3(13) . . ?
C84 C85 H85A 119.4 . . ?
C80 C85 H85A 119.3 . . ?
C87 C86 C83 112.7(10) . . ?
C87 C86 H86A 109.1 . . ?
C83 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C83 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C92 C87 C88 120.2(13) . . ?
C92 C87 C86 120.2(13) . . ?
C88 C87 C86 119.5(12) . . ?
C89 C88 O15 125.1(13) . . ?
C89 C88 C87 119.2(13) . . ?
O15 C88 C87 115.7(12) . . ?
C88 C89 C90 123.2(14) . . ?
C88 C89 H89A 118.4 . . ?
C90 C89 H89A 118.4 . . ?
C89 C90 C91 115.9(13) . . ?
C89 C90 C93 122.2(12) . . ?
C91 C90 C93 121.5(12) . . ?
O20 C91 C90 114.6(12) . . ?
O20 C91 C92 125.4(12) . . ?
C90 C91 C92 120.0(13) . . ?
C87 C92 C91 121.4(14) . . ?
C87 C92 H92A 119.3 . . ?
C91 C92 H92A 119.3 . . ?
C90 C93 C60 111.5(10) . . ?
C90 C93 H93A 109.3 . . ?
C60 C93 H93A 109.3 . . ?
C90 C93 H93B 109.3 . . ?
C60 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
O11 C94 C95 102.5(10) . . ?
O11 C94 H94A 111.3 . . ?
C95 C94 H94A 111.3 . . ?
O11 C94 H94B 111.3 . . ?
C95 C94 H94B 111.3 . . ?
H94A C94 H94B 109.2 . . ?
C94 C95 S1 111.7(9) . . ?
C94 C95 H95A 109.3 . . ?
S1 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
S1 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C97 C96 S1 110.7(10) . . ?
C97 C96 H96A 109.5 . . ?
S1 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
S1 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
C96 C97 S2 110.5(10) . . ?
C96 C97 H97A 109.5 . . ?
S2 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
S2 C97 H97B 109.5 . . ?
H97A C97 H97B 108.1 . . ?
C99 C98 S2 113.0(9) . . ?
C99 C98 H98A 109.0 . . ?
S2 C98 H98A 109.0 . . ?
C99 C98 H98B 109.0 . . ?
S2 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
C98 C99 S3 115.7(9) . . ?
C98 C99 H99A 108.4 . . ?
S3 C99 H99A 108.4 . . ?
C98 C99 H99B 108.4 . . ?
S3 C99 H99B 108.4 . . ?
H99A C99 H99B 107.4 . . ?
C101 C100 S3 108.3(9) . . ?
C101 C100 H10B 110.0 . . ?
S3 C100 H10B 110.0 . . ?
C101 C100 H10C 110.0 . . ?
S3 C100 H10C 110.0 . . ?
H10B C100 H10C 108.4 . . ?
O13 C101 C100 108.5(11) . . ?
O13 C101 H10D 110.0 . . ?
C100 C101 H10D 110.0 . . ?
O13 C101 H10E 110.0 . . ?
C100 C101 H10E 110.0 . . ?
H10D C101 H10E 108.4 . . ?
O16 C102 C103 106.9(11) . . ?
O16 C102 H10F 110.3 . . ?
C103 C102 H10F 110.3 . . ?
O16 C102 H10G 110.3 . . ?
C103 C102 H10G 110.3 . . ?
H10F C102 H10G 108.6 . . ?
C102 C103 S4 113.5(10) . . ?
C102 C103 H10H 108.9 . . ?
S4 C103 H10H 108.9 . . ?
C102 C103 H10I 108.9 . . ?
S4 C103 H10I 108.9 . . ?
H10H C103 H10I 107.7 . . ?
C105 C104 S4 118.1(10) . . ?
C105 C104 H10J 107.8 . . ?
S4 C104 H10J 107.8 . . ?
C105 C104 H10U 107.8 . . ?
S4 C104 H10U 107.8 . . ?
H10J C104 H10U 107.1 . . ?
C104 C105 S5 113.6(10) . . ?
C104 C105 H10K 108.8 . . ?
S5 C105 H10K 108.8 . . ?
C104 C105 H10L 108.8 . . ?
S5 C105 H10L 108.8 . . ?
H10K C105 H10L 107.7 . . ?
C107 C106 S5 112.0(11) . . ?
C107 C106 H10M 109.2 . . ?
S5 C106 H10M 109.2 . . ?
C107 C106 H10N 109.2 . . ?
S5 C106 H10N 109.2 . . ?
H10M C106 H10N 107.9 . . ?
C106 C107 S6 110.5(12) . . ?
C106 C107 H10O 109.5 . . ?
S6 C107 H10O 109.5 . . ?
C106 C107 H10P 109.5 . . ?
S6 C107 H10P 109.5 . . ?
H10O C107 H10P 108.1 . . ?
C109 C108 S6 111.5(14) . . ?
C109 C108 H10Q 109.3 . . ?
S6 C108 H10Q 109.3 . . ?
C109 C108 H10R 109.3 . . ?
S6 C108 H10R 109.3 . . ?
H10Q C108 H10R 108.0 . . ?
O18 C109 C108 108.9(15) . . ?
O18 C109 H10S 109.9 . . ?
C108 C109 H10S 109.9 . . ?
O18 C109 H10T 109.9 . . ?
C108 C109 H10T 109.9 . . ?
H10S C109 H10T 108.3 . . ?
O12 C110 H11A 109.5 . . ?
O12 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
O12 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O14 C111 H11D 109.5 . . ?
O14 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O14 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O15 C112 H11G 109.5 . . ?
O15 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O15 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
O17 C113 H11J 109.5 . . ?
O17 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
O17 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
O19 C114 H11M 109.5 . . ?
O19 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
O19 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
O20 C115 H11P 109.5 . . ?
O20 C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
O20 C115 H11R 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C117 C116 H11S 109.5 . . ?
C117 C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
C117 C116 H11U 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
N1 C117 C116 179(2) . . ?
C119 C118 H11V 109.5 . . ?
C119 C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C119 C118 H11$ 109.5 . . ?
H11V C118 H11$ 109.5 . . ?
H11W C118 H11$ 109.5 . . ?
N2 C119 C118 178(2) . . ?

_refine_diff_density_max         1.061
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.151




# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Since the lattice solvent molecules in 2 is highly disordered, 
the contribution of solvent electron density was removed 
by the SQUEEZE routine in PLATON.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2004265'
loop_
_audit_author_name
_audit_author_address
'In-Hyeok Park'
;National University of Singapore
South Korea
;
_audit_update_record             
;
2020-05-19 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H70 Hg I2 O10 S6'
_chemical_formula_weight         1561.88

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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1865(4)
_cell_length_b                   15.1666(3)
_cell_length_c                   22.7025(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.1480(10)
_cell_angle_gamma                90
_cell_volume                     6010.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.852
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132650
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.167
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11802
_reflns_number_gt                6732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+5.9059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11802
_refine_ls_number_parameters     710
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24476(2) 0.67580(3) 0.24373(2) 0.08155(17) Uani 1 1 d . . . . .
I1 I 0.10144(3) 0.67501(3) 0.15496(3) 0.07086(19) Uani 1 1 d . . . . .
I2 I 0.38744(3) 0.67161(3) 0.33252(3) 0.06798(18) Uani 1 1 d . . . . .
S1 S -0.15225(9) 0.67597(10) 0.17615(9) 0.0506(4) Uani 1 1 d . . . . .
S2 S -0.16696(11) 0.85933(13) 0.01971(9) 0.0652(5) Uani 1 1 d . . . . .
S3 S -0.06109(8) 0.80264(13) -0.10125(8) 0.0521(4) Uani 1 1 d . . . . .
S4 S 0.56276(8) 0.80071(12) 0.58736(7) 0.0476(4) Uani 1 1 d . . . . .
S5 S 0.60729(11) 0.74848(11) 0.47528(9) 0.0580(5) Uani 1 1 d . . . . .
S6 S 0.65396(8) 0.66337(10) 0.31580(7) 0.0403(4) Uani 1 1 d . . . . .
O1 O 0.0666(2) 0.6575(2) 0.3214(2) 0.0401(10) Uani 1 1 d . . . . .
O2 O 0.1588(2) 0.8204(2) 0.03931(18) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.34238(19) 0.8358(2) 0.45611(18) 0.0334(9) Uani 1 1 d . . . . .
O4 O 0.43644(18) 0.6441(2) 0.16562(17) 0.0316(8) Uani 1 1 d . . . . .
O5 O 0.10189(19) 0.9356(2) 0.21954(17) 0.0347(9) Uani 1 1 d . . . . .
O6 O 0.40011(18) 0.9165(2) 0.27015(16) 0.0285(8) Uani 1 1 d . . . . .
O7 O 0.10833(19) 0.3925(2) 0.20910(18) 0.0395(9) Uani 1 1 d . . . . .
O8 O 0.3350(2) 0.4930(3) 0.46634(18) 0.0456(10) Uani 1 1 d . . . . .
O9 O 0.1663(2) 0.4699(3) 0.02819(18) 0.0501(11) Uani 1 1 d . . . . .
O10 O 0.39669(19) 0.3940(2) 0.29012(17) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.1345(3) 0.7049(3) 0.3550(3) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.1410(3) 0.7928(3) 0.3408(2) 0.0275(11) Uani 1 1 d . . . . .
H2 H 0.0971 0.8237 0.3076 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2114(3) 0.8355(3) 0.3749(2) 0.0243(11) Uani 1 1 d . . . . .
C4 C 0.2746(3) 0.7902(3) 0.4239(2) 0.0243(11) Uani 1 1 d . . . . .
C5 C 0.2671(3) 0.7027(3) 0.4393(2) 0.0272(11) Uani 1 1 d . . . . .
H5 H 0.3106 0.6729 0.4741 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1977(3) 0.6586(3) 0.4050(2) 0.0270(11) Uani 1 1 d . . . . .
C7 C 0.4105(3) 0.7900(4) 0.5026(2) 0.0294(12) Uani 1 1 d . . . . .
H7A H 0.4185 0.7386 0.4800 0.035 Uiso 1 1 calc R U . . .
H7B H 0.4070 0.7688 0.5422 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4750(3) 0.8542(4) 0.5251(3) 0.0401(14) Uani 1 1 d . . . . .
H8A H 0.4653 0.9068 0.5454 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4794 0.8735 0.4855 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6343(3) 0.8604(5) 0.5777(3) 0.0514(16) Uani 1 1 d . . . . .
H9A H 0.6333 0.9226 0.5904 0.062 Uiso 1 1 calc R U . . .
H9B H 0.6852 0.8363 0.6110 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6276(3) 0.8596(4) 0.5073(3) 0.0483(15) Uani 1 1 d . . . . .
H10A H 0.6761 0.8801 0.5110 0.058 Uiso 1 1 calc R U . . .
H10B H 0.5859 0.8995 0.4759 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6314(4) 0.7562(4) 0.4078(3) 0.0498(16) Uani 1 1 d . . . . .
H11A H 0.5932 0.7929 0.3699 0.060 Uiso 1 1 calc R U . . .
H11B H 0.6825 0.7834 0.4256 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6314(4) 0.6647(4) 0.3834(3) 0.0467(15) Uani 1 1 d . . . . .
H12A H 0.5803 0.6379 0.3668 0.056 Uiso 1 1 calc R U . . .
H12B H 0.6695 0.6287 0.4220 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5669(3) 0.6217(3) 0.2460(3) 0.0321(12) Uani 1 1 d . . . . .
H13A H 0.5766 0.6031 0.2092 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5507 0.5690 0.2613 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5029(3) 0.6887(3) 0.2181(3) 0.0284(12) Uani 1 1 d . . . . .
H14A H 0.4934 0.7098 0.2544 0.034 Uiso 1 1 calc R U . . .
H14B H 0.5161 0.7399 0.1989 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3675(3) 0.6905(3) 0.1347(2) 0.0240(11) Uani 1 1 d . . . . .
C16 C 0.3604(3) 0.7776(3) 0.1492(2) 0.0242(11) Uani 1 1 d . . . . .
H16 H 0.4045 0.8084 0.1821 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2914(3) 0.8203(3) 0.1172(2) 0.0233(11) Uani 1 1 d . . . . .
C18 C 0.2268(3) 0.7750(3) 0.0701(2) 0.0266(11) Uani 1 1 d . . . . .
C19 C 0.2328(3) 0.6866(3) 0.0547(2) 0.0266(11) Uani 1 1 d . . . . .
H19 H 0.1883 0.6560 0.0221 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3035(3) 0.6433(3) 0.0869(2) 0.0239(11) Uani 1 1 d . . . . .
C21 C 0.0906(3) 0.7785(3) -0.0115(2) 0.0309(12) Uani 1 1 d . . . . .
H21A H 0.0785 0.7264 0.0076 0.037 Uiso 1 1 calc R U . . .
H21B H 0.0967 0.7591 -0.0502 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0291(3) 0.8457(4) -0.0342(3) 0.0451(15) Uani 1 1 d . . . . .
H22A H 0.0434 0.8985 -0.0509 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0234 0.8637 0.0050 0.054 Uiso 1 1 calc R U . . .
C23 C -0.1251(3) 0.8481(5) -0.0755(3) 0.0520(16) Uani 1 1 d . . . . .
H23A H -0.1107 0.9100 -0.0607 0.062 Uiso 1 1 calc R U . . .
H23B H -0.1782 0.8477 -0.1145 0.062 Uiso 1 1 calc R U . . .
C24 C -0.1209(4) 0.7906(5) -0.0133(4) 0.074(2) Uani 1 1 d . U . . .
H24A H -0.0671 0.7786 0.0219 0.089 Uiso 1 1 calc R U . . .
H24B H -0.1484 0.7339 -0.0301 0.089 Uiso 1 1 calc R U . . .
C25 C -0.1307(12) 0.7878(12) 0.1028(9) 0.084(6) Uani 0.544(17) 1 d . U P A 1
H25A H -0.0740 0.7871 0.1262 0.100 Uiso 0.544(17) 1 calc R U P A 1
H25B H -0.1448 0.8198 0.1329 0.100 Uiso 0.544(17) 1 calc R U P A 1
C26 C -0.1549(13) 0.6999(16) 0.0989(11) 0.126(9) Uani 0.544(17) 1 d . U P A 1
H26A H -0.1205 0.6595 0.0925 0.152 Uiso 0.544(17) 1 calc R U P A 1
H26B H -0.2076 0.6925 0.0600 0.152 Uiso 0.544(17) 1 calc R U P A 1
C25X C -0.1905(7) 0.7803(8) 0.0615(6) 0.034(4) Uani 0.456(17) 1 d . U P A 2
H25C H -0.2268 0.8061 0.0741 0.041 Uiso 0.456(17) 1 calc R U P A 2
H25D H -0.2163 0.7302 0.0304 0.041 Uiso 0.456(17) 1 calc R U P A 2
C26X C -0.1199(9) 0.7468(10) 0.1255(8) 0.044(4) Uani 0.456(17) 1 d . U P A 2
H26C H -0.0891 0.7972 0.1536 0.053 Uiso 0.456(17) 1 calc R U P A 2
H26D H -0.0877 0.7114 0.1129 0.053 Uiso 0.456(17) 1 calc R U P A 2
C27 C -0.0599(3) 0.6318(4) 0.2330(3) 0.0430(15) Uani 1 1 d . . . . .
H27A H -0.0634 0.5937 0.2667 0.052 Uiso 1 1 calc R U . . .
H27B H -0.0435 0.5944 0.2068 0.052 Uiso 1 1 calc R U . . .
C28 C -0.0004(3) 0.7015(3) 0.2701(3) 0.0310(12) Uani 1 1 d . . . . .
H28A H 0.0113 0.7331 0.2382 0.037 Uiso 1 1 calc R U . . .
H28B H -0.0189 0.7448 0.2911 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2182(3) 0.9302(3) 0.3565(2) 0.0254(11) Uani 1 1 d . . . . .
H29A H 0.2600 0.9604 0.3967 0.031 Uiso 1 1 calc R U . . .
H29B H 0.1698 0.9621 0.3430 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2348(3) 0.9313(3) 0.2982(2) 0.0251(11) Uani 1 1 d . . . . .
C31 C 0.1761(3) 0.9325(3) 0.2308(2) 0.0239(11) Uani 1 1 d . . . . .
C32 C 0.1927(3) 0.9286(3) 0.1785(2) 0.0255(11) Uani 1 1 d . . . . .
H32 H 0.1519 0.9299 0.1326 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2680(3) 0.9230(3) 0.1918(2) 0.0222(10) Uani 1 1 d . . . . .
C34 C 0.3262(3) 0.9228(3) 0.2594(2) 0.0212(10) Uani 1 1 d . . . . .
C35 C 0.3099(3) 0.9259(3) 0.3119(2) 0.0247(11) Uani 1 1 d . . . . .
H35 H 0.3506 0.9243 0.3578 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0406(3) 0.9401(4) 0.1515(3) 0.0418(14) Uani 1 1 d . . . . .
H36A H -0.0080 0.9448 0.1513 0.063 Uiso 1 1 calc R U . . .
H36B H 0.0402 0.8868 0.1270 0.063 Uiso 1 1 calc R U . . .
H36C H 0.0471 0.9920 0.1291 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4610(3) 0.9201(4) 0.3389(2) 0.0379(13) Uani 1 1 d . . . . .
H37A H 0.5101 0.9214 0.3400 0.057 Uiso 1 1 calc R U . . .
H37B H 0.4590 0.8679 0.3635 0.057 Uiso 1 1 calc R U . . .
H37C H 0.4558 0.9734 0.3607 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2844(3) 0.9168(3) 0.1340(2) 0.0243(11) Uani 1 1 d . . . . .
H38A H 0.3327 0.9483 0.1466 0.029 Uiso 1 1 calc R U . . .
H38B H 0.2426 0.9458 0.0931 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1908(3) 0.5641(3) 0.4212(2) 0.0285(11) Uani 1 1 d . . . . .
H39A H 0.1385 0.5535 0.4130 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2275 0.5527 0.4699 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1489(3) 0.4771(3) 0.3132(2) 0.0284(11) Uani 1 1 d . . . . .
H40 H 0.0988 0.5001 0.2963 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1628(3) 0.4203(3) 0.2727(2) 0.0273(11) Uani 1 1 d . . . . .
C42 C 0.2068(3) 0.5012(3) 0.3782(2) 0.0277(11) Uani 1 1 d . . . . .
C43 C 0.2369(3) 0.3860(3) 0.2970(2) 0.0254(11) Uani 1 1 d . . . . .
C44 C 0.2937(3) 0.4098(3) 0.3610(2) 0.0278(11) Uani 1 1 d . . . . .
H44 H 0.3439 0.3868 0.3782 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2794(3) 0.4670(3) 0.4013(2) 0.0282(11) Uani 1 1 d . . . . .
C46 C 0.4122(3) 0.4828(4) 0.4839(3) 0.0451(15) Uani 1 1 d . . . . .
H46A H 0.4453 0.5130 0.5271 0.068 Uiso 1 1 calc R U . . .
H46B H 0.4198 0.5084 0.4481 0.068 Uiso 1 1 calc R U . . .
H46C H 0.4252 0.4200 0.4888 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0331(3) 0.4293(4) 0.1818(3) 0.0402(14) Uani 1 1 d . . . . .
H47A H -0.0009 0.4043 0.1366 0.060 Uiso 1 1 calc R U . . .
H47B H 0.0356 0.4935 0.1781 0.060 Uiso 1 1 calc R U . . .
H47C H 0.0131 0.4153 0.2121 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2532(3) 0.3267(3) 0.2521(2) 0.0293(12) Uani 1 1 d . . . . .
H48A H 0.2984 0.2895 0.2810 0.035 Uiso 1 1 calc R U . . .
H48B H 0.2089 0.2872 0.2256 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2682(3) 0.3800(3) 0.2037(2) 0.0260(11) Uani 1 1 d . . . . .
C50 C 0.2103(3) 0.3985(3) 0.1382(2) 0.0301(12) Uani 1 1 d . . . . .
H50 H 0.1605 0.3751 0.1225 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2235(3) 0.4513(3) 0.0944(2) 0.0316(12) Uani 1 1 d . . . . .
C52 C 0.3531(3) 0.4681(3) 0.1810(2) 0.0262(11) Uani 1 1 d . . . . .
H52 H 0.4027 0.4916 0.1962 0.031 Uiso 1 1 calc R U . . .
C53 C 0.3406(3) 0.4155(3) 0.2254(2) 0.0250(11) Uani 1 1 d . . . . .
C54 C 0.4705(3) 0.4312(4) 0.3143(3) 0.0405(14) Uani 1 1 d . . . . .
H54A H 0.5051 0.4110 0.3609 0.061 Uiso 1 1 calc R U . . .
H54B H 0.4669 0.4956 0.3138 0.061 Uiso 1 1 calc R U . . .
H54C H 0.4905 0.4126 0.2848 0.061 Uiso 1 1 calc R U . . .
C55 C 0.0900(3) 0.4654(4) 0.0129(3) 0.0541(17) Uani 1 1 d . . . . .
H55A H 0.0566 0.4914 -0.0321 0.081 Uiso 1 1 calc R U . . .
H55B H 0.0842 0.4981 0.0473 0.081 Uiso 1 1 calc R U . . .
H55C H 0.0756 0.4036 0.0127 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3090(3) 0.5480(3) 0.0709(2) 0.0284(11) Uani 1 1 d . . . . .
H56A H 0.2710 0.5363 0.0225 0.034 Uiso 1 1 calc R U . . .
H56B H 0.3606 0.5366 0.0776 0.034 Uiso 1 1 calc R U . . .
C57 C 0.2946(3) 0.4863(3) 0.1153(2) 0.0248(11) Uani 1 1 d . . . . .


_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 I2 2.5555(6) . ?
Hg1 I1 2.5642(6) . ?
S1 C26 1.76(2) . ?
S1 C27 1.780(5) . ?
S1 C26X 1.912(15) . ?
S2 C25X 1.736(11) . ?
S2 C24 1.793(6) . ?
S2 C25 1.970(17) . ?
S3 C23 1.803(6) . ?
S3 C22 1.810(6) . ?
S4 C9 1.809(6) . ?
S4 C8 1.811(5) . ?
S5 C10 1.800(6) . ?
S5 C11 1.829(6) . ?
S6 C13 1.789(5) . ?
S6 C12 1.807(6) . ?
O1 C1 1.389(6) . ?
O1 C28 1.431(6) . ?
O2 C18 1.371(6) . ?
O2 C21 1.427(6) . ?
O3 C4 1.371(6) . ?
O3 C7 1.424(6) . ?
O4 C15 1.394(6) . ?
O4 C14 1.439(6) . ?
O5 C31 1.387(6) . ?
O5 C36 1.415(6) . ?
O6 C34 1.389(6) . ?
O6 C37 1.422(6) . ?
O7 C41 1.370(6) . ?
O7 C47 1.434(6) . ?
O8 C45 1.390(6) . ?
O8 C46 1.410(6) . ?
O9 C51 1.388(6) . ?
O9 C55 1.400(7) . ?
O10 C53 1.369(6) . ?
O10 C54 1.420(6) . ?
C1 C2 1.394(7) . ?
C1 C6 1.397(7) . ?
C2 C3 1.390(7) . ?
C3 C4 1.383(7) . ?
C3 C29 1.520(6) . ?
C4 C5 1.399(7) . ?
C5 C6 1.386(7) . ?
C6 C39 1.504(7) . ?
C7 C8 1.496(7) . ?
C9 C10 1.534(8) . ?
C11 C12 1.493(8) . ?
C13 C14 1.510(7) . ?
C15 C16 1.386(7) . ?
C15 C20 1.396(7) . ?
C16 C17 1.367(7) . ?
C17 C18 1.384(7) . ?
C17 C38 1.537(6) . ?
C18 C19 1.406(7) . ?
C19 C20 1.398(7) . ?
C20 C56 1.507(6) . ?
C21 C22 1.485(7) . ?
C23 C24 1.624(10) . ?
C25 C26 1.41(3) . ?
C25X C26X 1.52(2) . ?
C27 C28 1.502(7) . ?
C29 C30 1.521(6) . ?
C30 C31 1.388(7) . ?
C30 C35 1.389(7) . ?
C31 C32 1.388(7) . ?
C32 C33 1.395(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.509(6) . ?
C34 C35 1.387(7) . ?
C39 C42 1.509(7) . ?
C40 C41 1.388(7) . ?
C40 C42 1.394(7) . ?
C41 C43 1.409(7) . ?
C42 C45 1.386(7) . ?
C43 C44 1.373(7) . ?
C43 C48 1.514(6) . ?
C44 C45 1.391(7) . ?
C48 C49 1.513(6) . ?
C49 C50 1.382(7) . ?
C49 C53 1.394(7) . ?
C50 C51 1.403(7) . ?
C51 C57 1.372(7) . ?
C52 C57 1.387(6) . ?
C52 C53 1.406(7) . ?
C56 C57 1.507(6) . ?

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
I2 Hg1 I1 178.30(2) . . ?
C26 S1 C27 107.2(8) . . ?
C27 S1 C26X 95.6(5) . . ?
C25X S2 C24 99.7(5) . . ?
C24 S2 C25 93.4(6) . . ?
C23 S3 C22 99.8(3) . . ?
C9 S4 C8 102.0(3) . . ?
C10 S5 C11 100.2(3) . . ?
C13 S6 C12 101.6(3) . . ?
C1 O1 C28 118.3(4) . . ?
C18 O2 C21 120.0(4) . . ?
C4 O3 C7 118.9(4) . . ?
C15 O4 C14 117.4(4) . . ?
C31 O5 C36 118.3(4) . . ?
C34 O6 C37 116.7(4) . . ?
C41 O7 C47 116.8(4) . . ?
C45 O8 C46 117.3(4) . . ?
C51 O9 C55 118.2(4) . . ?
C53 O10 C54 117.6(4) . . ?
O1 C1 C2 123.3(5) . . ?
O1 C1 C6 115.7(4) . . ?
C2 C1 C6 121.0(5) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 C29 121.1(4) . . ?
C2 C3 C29 119.7(4) . . ?
O3 C4 C3 116.7(4) . . ?
O3 C4 C5 123.2(4) . . ?
C3 C4 C5 120.1(5) . . ?
C6 C5 C4 121.5(5) . . ?
C5 C6 C1 117.8(5) . . ?
C5 C6 C39 121.0(4) . . ?
C1 C6 C39 121.2(5) . . ?
O3 C7 C8 106.7(4) . . ?
C7 C8 S4 108.5(4) . . ?
C10 C9 S4 117.6(4) . . ?
C9 C10 S5 108.2(4) . . ?
C12 C11 S5 107.5(4) . . ?
C11 C12 S6 111.9(4) . . ?
C14 C13 S6 112.8(3) . . ?
O4 C14 C13 106.1(4) . . ?
C16 C15 O4 123.8(4) . . ?
C16 C15 C20 120.5(5) . . ?
O4 C15 C20 115.6(4) . . ?
C17 C16 C15 121.6(4) . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 C38 121.0(4) . . ?
C18 C17 C38 119.7(4) . . ?
O2 C18 C17 117.3(4) . . ?
O2 C18 C19 122.8(4) . . ?
C17 C18 C19 120.0(5) . . ?
C20 C19 C18 120.8(5) . . ?
C15 C20 C19 117.9(4) . . ?
C15 C20 C56 121.9(4) . . ?
C19 C20 C56 120.2(4) . . ?
O2 C21 C22 105.9(4) . . ?
C21 C22 S3 110.9(4) . . ?
C24 C23 S3 110.1(4) . . ?
C23 C24 S2 103.8(5) . . ?
C26 C25 S2 120.8(16) . . ?
C25 C26 S1 107.3(16) . . ?
C26X C25X S2 111.7(10) . . ?
C25X C26X S1 108.8(10) . . ?
C28 C27 S1 113.2(4) . . ?
O1 C28 C27 106.9(4) . . ?
C3 C29 C30 109.8(4) . . ?
C31 C30 C35 118.6(5) . . ?
C31 C30 C29 121.4(4) . . ?
C35 C30 C29 119.9(4) . . ?
O5 C31 C30 116.6(4) . . ?
O5 C31 C32 123.1(4) . . ?
C30 C31 C32 120.2(5) . . ?
C31 C32 C33 121.5(4) . . ?
C34 C33 C32 117.7(4) . . ?
C34 C33 C38 121.9(4) . . ?
C32 C33 C38 120.4(4) . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 O6 123.3(4) . . ?
C33 C34 O6 115.6(4) . . ?
C34 C35 C30 120.9(5) . . ?
C33 C38 C17 111.3(4) . . ?
C6 C39 C42 111.7(4) . . ?
C41 C40 C42 121.6(5) . . ?
O7 C41 C40 124.6(4) . . ?
O7 C41 C43 115.5(4) . . ?
C40 C41 C43 119.9(4) . . ?
C45 C42 C40 117.8(5) . . ?
C45 C42 C39 121.4(4) . . ?
C40 C42 C39 120.8(4) . . ?
C44 C43 C41 118.4(4) . . ?
C44 C43 C48 121.4(4) . . ?
C41 C43 C48 120.2(4) . . ?
C43 C44 C45 121.4(5) . . ?
C42 C45 O8 115.6(4) . . ?
C42 C45 C44 121.0(4) . . ?
O8 C45 C44 123.4(5) . . ?
C49 C48 C43 111.2(4) . . ?
C50 C49 C53 118.2(4) . . ?
C50 C49 C48 121.4(4) . . ?
C53 C49 C48 120.3(4) . . ?
C49 C50 C51 121.2(5) . . ?
C57 C51 O9 117.0(5) . . ?
C57 C51 C50 120.9(4) . . ?
O9 C51 C50 122.1(5) . . ?
C57 C52 C53 121.4(4) . . ?
O10 C53 C49 116.4(4) . . ?
O10 C53 C52 123.7(4) . . ?
C49 C53 C52 119.9(4) . . ?
C57 C56 C20 111.9(4) . . ?
C51 C57 C52 118.3(5) . . ?
C51 C57 C56 121.8(4) . . ?
C52 C57 C56 119.8(4) . . ?

_refine_diff_density_max         1.411
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.114



