# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   10.6542(2)
_cell_length_b                   20.3405(4)
_cell_length_c                   16.8979(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.027(2)
_cell_angle_gamma                90
_cell_volume                     3634.46(13)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C36 H39 Cl1 Hg1 O4 S4'
_chemical_formula_moiety         'C36 H39 Cl1 Hg1 O4 S4'
_chemical_compound_source        ?
_chemical_formula_weight         900.01


_cell_measurement_reflns_used    8585
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.072
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.296

_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    10.719

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_T_max  0.46
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            21312
_reflns_number_total             12397
_diffrn_reflns_av_R_equivalents  0.035


_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         67.110
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        67.110
_diffrn_measured_fraction_theta_full 0.979


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -24
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.48
_oxford_diffrn_Wilson_scale      0.25

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.09
_refine_diff_density_max         2.43


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     175
_refine_ls_number_parameters     929
_oxford_refine_ls_R_factor_ref   0.0606
_refine_ls_wR_factor_ref         0.1324
_refine_ls_goodness_of_fit_ref   0.9277
_refine_ls_shift/su_max          0.0426880
_refine_ls_shift/su_mean         0.0066840


_oxford_reflns_number_all        12345
_refine_ls_R_factor_all          0.0607
_refine_ls_wR_factor_all         0.1324

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10366
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_gt          0.1192

_refine_ls_abs_structure_Flack   0.185(14)
_refine_ls_abs_structure_details 'Flack (1983), 5838 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.329E+04 0.534E+04 0.341E+04 0.153E+04 409. 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.5114(10) 0.4048(5) 0.9888(6) 0.0320 1.0000 Uani . . . . . .
S2 S 0.4198(3) 0.3961(2) 0.89507(15) 0.0424 1.0000 Uani . . . . . .
C3 C 0.3544(11) 0.4732(7) 0.8660(6) 0.0370 1.0000 Uani . . . . . .
C4 C 0.2295(11) 0.4759(7) 0.8350(6) 0.0385 1.0000 Uani . . . . . .
C5 C 0.1819(13) 0.5334(7) 0.7983(7) 0.0459 1.0000 Uani . . . . . .
C6 C 0.2500(13) 0.5884(6) 0.7993(7) 0.0470 1.0000 Uani . . . . . .
C7 C 0.3766(16) 0.5897(7) 0.8322(7) 0.0617 1.0000 Uani . U . . . .
S8 S 0.4675(5) 0.6602(2) 0.8233(2) 0.0666 1.0000 Uani . U . . . .
C9 C 0.5360(14) 0.6830(7) 0.9186(8) 0.0514 1.0000 Uani . . . . . .
C10 C 0.6621(13) 0.7114(7) 0.9228(8) 0.0489 1.0000 Uani . . . . . .
C11 C 0.7178(13) 0.7391(6) 0.9910(8) 0.0460 1.0000 Uani . . . . . .
C12 C 0.6581(11) 0.7371(5) 1.0608(8) 0.0382 1.0000 Uani . . . . . .
C13 C 0.5355(12) 0.7101(6) 1.0580(7) 0.0389 1.0000 Uani . . . . . .
S14 S 0.4630(4) 0.72101(17) 1.1453(2) 0.0544 1.0000 Uani . . . . . .
C15 C 0.3964(13) 0.6469(6) 1.1685(7) 0.0421 1.0000 Uani . . . . . .
C16 C 0.2746(14) 0.6478(8) 1.1956(8) 0.0572 1.0000 Uani . . . . . .
C17 C 0.2255(15) 0.5951(8) 1.2251(8) 0.0566 1.0000 Uani . . . . . .
C18 C 0.2880(14) 0.5360(8) 1.2280(8) 0.0532 1.0000 Uani . . . . . .
C19 C 0.4041(15) 0.5287(6) 1.2028(7) 0.0486 1.0000 Uani . . . . . .
S20 S 0.4874(4) 0.45482(16) 1.21910(17) 0.0507 1.0000 Uani . . . . . .
C21 C 0.5386(12) 0.4296(6) 1.1272(7) 0.0420 1.0000 Uani . . . . . .
C22 C 0.6569(12) 0.3991(8) 1.1371(7) 0.0509 1.0000 Uani . . . . . .
C23 C 0.7038(13) 0.3718(7) 1.0701(9) 0.0573 1.0000 Uani . . . . . .
C24 C 0.6306(14) 0.3735(6) 0.9970(8) 0.0535 1.0000 Uani . . . . . .
C25 C 0.4275(13) 0.5301(7) 0.8669(7) 0.0445 1.0000 Uani . . . . . .
C26 C 0.4762(11) 0.6818(5) 0.9853(7) 0.0322 1.0000 Uani . . . . . .
C27 C 0.4576(14) 0.5857(6) 1.1735(7) 0.0456 1.0000 Uani . . . . . .
C28 C 0.4669(11) 0.4332(5) 1.0525(7) 0.0373 1.0000 Uani . . . . . .
O29 O 0.5543(9) 0.5300(5) 0.9014(6) 0.0604 1.0000 Uani D U . . . .
C30 C 0.639(2) 0.5200(14) 0.8539(11) 0.0594 0.5521 Uani D U . 2 1 .
C31 C 0.7669(19) 0.5288(14) 0.8985(11) 0.0552 0.5521 Uani D U . 2 1 .
C32 C 0.864(2) 0.5283(15) 0.8410(15) 0.0669 0.5521 Uani D U . 2 1 .
O33 O 0.3607(8) 0.6534(5) 0.9883(5) 0.0485 1.0000 Uani . U . . . .
C34 C 0.2588(12) 0.6963(6) 0.9620(9) 0.0470 1.0000 Uani . U . . . .
C35 C 0.1354(14) 0.6576(9) 0.9673(11) 0.0684 1.0000 Uani . . . . . .
C36 C 0.0247(17) 0.6985(11) 0.9227(14) 0.1031 1.0000 Uani . . . . . .
O37 O 0.5741(10) 0.5809(4) 1.1454(6) 0.0585 1.0000 Uani D U . . . .
C38 C 0.6860(19) 0.5913(9) 1.2136(10) 0.0576 0.6829 Uani D U . 1 1 .
C39 C 0.8104(17) 0.5645(7) 1.1861(11) 0.0512 0.6829 Uani D U . 1 1 .
C40 C 0.844(2) 0.6013(10) 1.1131(14) 0.0660 0.6829 Uani D U . 1 1 .
O41 O 0.3523(7) 0.4643(4) 1.0441(5) 0.0403 1.0000 Uani . . . . . .
C42 C 0.2454(12) 0.4235(7) 1.0561(8) 0.0476 1.0000 Uani . . . . . .
C43 C 0.1298(13) 0.4647(8) 1.0444(8) 0.0570 1.0000 Uani . . . . . .
C44 C 0.0092(13) 0.4261(9) 1.0526(8) 0.0651 1.0000 Uani . . . . . .
Hg45 Hg 0.12268(5) 0.39232(8) 0.84436(3) 0.0475 1.0000 Uani . . . . . .
Cl46 Cl 0.0007(3) 0.30302(19) 0.8651(2) 0.0598 1.0000 Uani . . . . . .
C101 C -0.0220(12) 0.4626(6) 0.5133(7) 0.0420 1.0000 Uani . U . . . .
S102 S 0.0737(3) 0.4706(2) 0.60642(18) 0.0471 1.0000 Uani . . . . . .
C103 C 0.1378(12) 0.3908(8) 0.6339(6) 0.0477 1.0000 Uani . . . . . .
C104 C 0.2651(11) 0.3929(9) 0.6679(6) 0.0460 1.0000 Uani . . . . . .
C105 C 0.3210(14) 0.3358(7) 0.7017(7) 0.0503 1.0000 Uani . U . . . .
C106 C 0.2433(15) 0.2787(7) 0.7027(7) 0.0572 1.0000 Uani . U . . . .
C107 C 0.1208(13) 0.2787(7) 0.6652(7) 0.0496 1.0000 Uani . . . . . .
S108 S 0.0331(5) 0.2046(2) 0.6763(2) 0.0701 1.0000 Uani . . . . . .
C109 C -0.0398(13) 0.1818(5) 0.5782(8) 0.0431 1.0000 Uani . . . . . .
C110 C -0.1574(14) 0.1562(6) 0.5759(8) 0.0482 1.0000 Uani . . . . . .
C111 C -0.2166(13) 0.1293(6) 0.5034(8) 0.0488 1.0000 Uani . . . . . .
C112 C -0.1569(13) 0.1303(6) 0.4380(8) 0.0480 1.0000 Uani . . . . . .
C113 C -0.0398(13) 0.1573(5) 0.4383(8) 0.0436 1.0000 Uani . . . . . .
S114 S 0.0386(4) 0.14587(17) 0.3542(2) 0.0522 1.0000 Uani . . . . . .
C115 C 0.1093(13) 0.2244(7) 0.3306(7) 0.0452 1.0000 Uani . . . . . .
C116 C 0.2222(14) 0.2191(7) 0.3056(7) 0.0492 1.0000 Uani . . . . . .
C117 C 0.2797(15) 0.2770(7) 0.2759(8) 0.0541 1.0000 Uani . . . . . .
C118 C 0.2125(15) 0.3345(6) 0.2721(8) 0.0536 1.0000 Uani . . . . . .
C119 C 0.0943(14) 0.3364(6) 0.2994(7) 0.0449 1.0000 Uani . . . . . .
S120 S 0.0097(4) 0.41295(17) 0.28216(18) 0.0548 1.0000 Uani . . . . . .
C121 C -0.0472(14) 0.4365(5) 0.3712(7) 0.0430 1.0000 Uani . . . . . .
C122 C -0.1660(14) 0.4671(7) 0.3688(8) 0.0521 1.0000 Uani . . . . . .
C123 C -0.2061(14) 0.4951(6) 0.4303(9) 0.0546 1.0000 Uani . . . . . .
C124 C -0.1372(12) 0.4914(6) 0.5055(8) 0.0453 1.0000 Uani . U . . . .
C125 C 0.0669(15) 0.3356(7) 0.6336(7) 0.0519 1.0000 Uani . . . . . .
C126 C 0.0219(13) 0.1822(6) 0.5086(9) 0.0479 1.0000 Uani . . . . . .
C127 C 0.0363(14) 0.2817(6) 0.3283(7) 0.0459 1.0000 Uani . . . . . .
C128 C 0.0287(11) 0.4344(5) 0.4447(6) 0.0341 1.0000 Uani . . . . . .
O129 O -0.0533(11) 0.3356(5) 0.6002(6) 0.0708 1.0000 Uani . U . . . .
C130 C -0.1408(16) 0.3470(11) 0.6510(9) 0.0908 1.0000 Uani . . . . . .
C131 C -0.2674(17) 0.3380(10) 0.6035(11) 0.0886 1.0000 Uani . . . . . .
C132 C -0.3659(17) 0.3595(9) 0.6507(10) 0.0951 1.0000 Uani . U . . . .
O133 O 0.1392(9) 0.2118(4) 0.5112(6) 0.0519 1.0000 Uani . . . . . .
C134 C 0.2473(15) 0.1676(8) 0.5379(13) 0.0701 1.0000 Uani . . . . . .
C135 C 0.3651(15) 0.2049(9) 0.5389(10) 0.0751 1.0000 Uani . . . . . .
C136 C 0.4783(18) 0.1693(12) 0.5713(14) 0.1072 1.0000 Uani . . . . . .
O137 O -0.0871(11) 0.2871(6) 0.3495(7) 0.0390 0.7298 Uani D U . 3 1 .
C138 C -0.1882(14) 0.2757(8) 0.2871(8) 0.0424 0.7298 Uani D U . 3 1 .
C139 C -0.3102(15) 0.3026(8) 0.3114(9) 0.0503 0.7298 Uani D U . 3 1 .
C140 C -0.3563(17) 0.2638(9) 0.3773(10) 0.0533 0.7298 Uani D U . 3 1 .
O141 O 0.1410(7) 0.4036(4) 0.4550(4) 0.0404 1.0000 Uani . . . . . .
C142 C 0.2481(13) 0.4438(7) 0.4441(8) 0.0474 1.0000 Uani . . . . . .
C143 C 0.3649(12) 0.4018(10) 0.4565(8) 0.0658 1.0000 Uani . . . . . .
C144 C 0.4801(15) 0.4400(11) 0.4450(10) 0.0818 1.0000 Uani . . . . . .
Hg145 Hg 0.37391(7) 0.47460(9) 0.65680(4) 0.0447 0.7278 Uani . . . 4 1 .
Cl146 Cl 0.4993(5) 0.5636(2) 0.6340(3) 0.0794 1.0000 Uani . . . . . .
Hg147 Hg 0.34695(18) 0.14343(11) 0.33464(10) 0.0544 0.2722 Uani . . . 4 2 .
C230 C 0.633(3) 0.4964(15) 0.8320(13) 0.0620 0.4479 Uani D U . 2 2 .
C231 C 0.787(2) 0.4889(11) 0.8664(16) 0.0607 0.4479 Uani D U . 2 2 .
C232 C 0.848(2) 0.5582(14) 0.8772(19) 0.0629 0.4479 Uani D U . 2 2 .
C238 C 0.683(3) 0.5946(18) 1.1708(17) 0.0586 0.3171 Uani D U . 1 2 .
C239 C 0.769(3) 0.5704(17) 1.114(2) 0.0591 0.3171 Uani D U . 1 2 .
C240 C 0.900(3) 0.5899(16) 1.146(3) 0.0574 0.3171 Uani D U . 1 2 .
O337 O -0.044(3) 0.2896(14) 0.3805(15) 0.0389 0.2702 Uani D U . 3 2 .
C338 C -0.165(3) 0.2834(19) 0.3362(14) 0.0349 0.2702 Uani D U . 3 2 .
C339 C -0.267(3) 0.2883(19) 0.3945(14) 0.0375 0.2702 Uani D U . 3 2 .
C340 C -0.396(3) 0.295(2) 0.347(2) 0.0405 0.2702 Uani D U . 3 2 .
H61 H 0.2141 0.6266 0.7756 0.0512 1.0000 Uiso R . . . . .
H101 H 0.7048 0.7108 0.8778 0.0691 1.0000 Uiso R . . . . .
H111 H 0.7972 0.7584 0.9935 0.0593 1.0000 Uiso R . . . . .
H121 H 0.6974 0.7542 1.1084 0.0462 1.0000 Uiso R . . . . .
H342 H 0.2593 0.7349 0.9948 0.0561 1.0000 Uiso R . . . . .
H341 H 0.2628 0.7086 0.9069 0.0561 1.0000 Uiso R . . . . .
H351 H 0.1249 0.6502 1.0226 0.0851 1.0000 Uiso R . . . . .
H352 H 0.1404 0.6157 0.9410 0.0850 1.0000 Uiso R . . . . .
H362 H -0.0451 0.6964 0.9550 0.1470 1.0000 Uiso R . . . . .
H363 H 0.0532 0.7438 0.9179 0.1470 1.0000 Uiso R . . . . .
H361 H -0.0011 0.6801 0.8700 0.1470 1.0000 Uiso R . . . . .
H221 H 0.7037 0.3955 1.1871 0.0649 1.0000 Uiso R . . . . .
H231 H 0.7837 0.3533 1.0755 0.0681 1.0000 Uiso R . . . . .
H241 H 0.6623 0.3552 0.9522 0.0652 1.0000 Uiso R . . . . .
H421 H 0.2572 0.4059 1.1094 0.0650 1.0000 Uiso R . . . . .
H422 H 0.2372 0.3879 1.0173 0.0650 1.0000 Uiso R . . . . .
H431 H 0.1362 0.4980 1.0852 0.0651 1.0000 Uiso R . . . . .
H432 H 0.1227 0.4852 0.9925 0.0652 1.0000 Uiso R . . . . .
H443 H -0.0646 0.4536 1.0442 0.1130 1.0000 Uiso R . . . . .
H442 H 0.0162 0.4076 1.1051 0.1131 1.0000 Uiso R . . . . .
H441 H 0.0044 0.3913 1.0137 0.1132 1.0000 Uiso R . . . . .
H181 H 0.2511 0.4995 1.2490 0.0604 1.0000 Uiso R . . . . .
H171 H 0.1468 0.5978 1.2431 0.0619 1.0000 Uiso R . . . . .
H161 H 0.2298 0.6866 1.1936 0.0679 1.0000 Uiso R . . . . .
H1121 H -0.1987 0.1129 0.3913 0.0582 1.0000 Uiso R . . . . .
H1111 H -0.2964 0.1106 0.5017 0.0563 1.0000 Uiso R . . . . .
H1101 H -0.1985 0.1557 0.6214 0.0533 1.0000 Uiso R . . . . .
H1341 H 0.2476 0.1308 0.5017 0.0922 1.0000 Uiso R . . . . .
H1342 H 0.2399 0.1514 0.5912 0.0922 1.0000 Uiso R . . . . .
H1351 H 0.3567 0.2453 0.5679 0.0890 1.0000 Uiso R . . . . .
H1352 H 0.3785 0.2148 0.4845 0.0890 1.0000 Uiso R . . . . .
H1061 H 0.2762 0.2399 0.7270 0.0770 1.0000 Uiso R . . . . .
H1421 H 0.2390 0.4610 0.3905 0.0538 1.0000 Uiso R . . . . .
H1422 H 0.2548 0.4798 0.4816 0.0540 1.0000 Uiso R . . . . .
H1432 H 0.3551 0.3653 0.4199 0.0790 1.0000 Uiso R . . . . .
H1431 H 0.3751 0.3855 0.5110 0.0790 1.0000 Uiso R . . . . .
H1443 H 0.5511 0.4110 0.4542 0.1012 1.0000 Uiso R . . . . .
H1441 H 0.4723 0.4561 0.3912 0.1010 1.0000 Uiso R . . . . .
H1442 H 0.4917 0.4763 0.4817 0.1008 1.0000 Uiso R . . . . .
H1181 H 0.2450 0.3717 0.2507 0.0653 1.0000 Uiso R . . . . .
H1221 H -0.2169 0.4669 0.3200 0.0633 1.0000 Uiso R . . . . .
H1231 H -0.2833 0.5166 0.4234 0.0662 1.0000 Uiso R . . . . .
H1241 H -0.1702 0.5087 0.5505 0.0552 1.0000 Uiso R . . . . .
H382 H 0.6967 0.6388 1.2207 0.0629 0.6829 Uiso R . . 1 1 .
H381 H 0.6675 0.5713 1.2637 0.0631 0.6829 Uiso R . . 1 1 .
H391 H 0.8772 0.5667 1.2302 0.0470 0.6829 Uiso R . . 1 1 .
H392 H 0.7952 0.5193 1.1703 0.0467 0.6829 Uiso R . . 1 1 .
H403 H 0.9269 0.5869 1.1027 0.0861 0.6829 Uiso R . . 1 1 .
H401 H 0.8477 0.6475 1.1243 0.0860 0.6829 Uiso R . . 1 1 .
H402 H 0.7848 0.5935 1.0661 0.0859 0.6829 Uiso R . . 1 1 .
H2403 H 0.9515 0.5577 1.1237 0.0850 0.3171 Uiso R . . 1 2 .
H2402 H 0.9239 0.6334 1.1308 0.0850 0.3171 Uiso R . . 1 2 .
H2401 H 0.9110 0.5863 1.2031 0.0849 0.3171 Uiso R . . 1 2 .
H312 H 0.7708 0.5702 0.9275 0.0741 0.5521 Uiso R . . 2 1 .
H311 H 0.7845 0.4928 0.9359 0.0740 0.5521 Uiso R . . 2 1 .
H322 H 0.9476 0.5310 0.8695 0.1031 0.5521 Uiso R . . 2 1 .
H323 H 0.8491 0.5657 0.8065 0.1030 0.5521 Uiso R . . 2 1 .
H321 H 0.8559 0.4885 0.8102 0.1030 0.5521 Uiso R . . 2 1 .
H2311 H 0.8305 0.4689 0.8253 0.0769 0.4479 Uiso R . . 2 2 .
H2312 H 0.8009 0.4627 0.9144 0.0770 0.4479 Uiso R . . 2 2 .
H2323 H 0.9297 0.5546 0.9115 0.0950 0.4479 Uiso R . . 2 2 .
H2321 H 0.8597 0.5795 0.8263 0.0949 0.4479 Uiso R . . 2 2 .
H2322 H 0.7866 0.5831 0.9046 0.0950 0.4479 Uiso R . . 2 2 .
H1301 H -0.1331 0.3915 0.6708 0.0930 1.0000 Uiso R . . . . .
H1302 H -0.1306 0.3163 0.6950 0.0928 1.0000 Uiso R . . . . .
H1312 H -0.2717 0.3629 0.5541 0.1021 1.0000 Uiso R . . . . .
H1311 H -0.2803 0.2912 0.5909 0.1022 1.0000 Uiso R . . . . .
H1321 H -0.4446 0.3416 0.6255 0.1411 1.0000 Uiso R . . . . .
H1322 H -0.3678 0.4068 0.6500 0.1412 1.0000 Uiso R . . . . .
H1323 H -0.3464 0.3432 0.7048 0.1411 1.0000 Uiso R . . . . .
H2381 H 0.6955 0.6394 1.1857 0.0558 0.3171 Uiso R . . 1 2 .
H2382 H 0.7070 0.5673 1.2156 0.0558 0.3171 Uiso R . . 1 2 .
H2302 H 0.6194 0.5204 0.7835 0.0641 0.4479 Uiso R . . 2 2 .
H2301 H 0.6012 0.4530 0.8235 0.0641 0.4479 Uiso R . . 2 2 .
H302 H 0.6272 0.5500 0.8105 0.0709 0.5521 Uiso R . . 2 1 .
H301 H 0.6297 0.4763 0.8342 0.0709 0.5521 Uiso R . . 2 1 .
H51 H 0.0984 0.5335 0.7711 0.0554 1.0000 Uiso R . . . . .
H1051 H 0.4082 0.3346 0.7217 0.0615 1.0000 Uiso R . . . . .
H1171 H 0.3619 0.2755 0.2596 0.0685 1.0000 Uiso R . . . . .
H1382 H -0.1698 0.2982 0.2406 0.0547 0.7298 Uiso R . . 3 1 .
H1381 H -0.1966 0.2300 0.2762 0.0547 0.7298 Uiso R . . 3 1 .
H1392 H -0.3734 0.3022 0.2665 0.0743 0.7298 Uiso R . . 3 1 .
H1391 H -0.2966 0.3464 0.3298 0.0743 0.7298 Uiso R . . 3 1 .
H1402 H -0.4327 0.2820 0.3911 0.0735 0.7298 Uiso R . . 3 1 .
H1401 H -0.3709 0.2198 0.3594 0.0735 0.7298 Uiso R . . 3 1 .
H1403 H -0.2941 0.2640 0.4227 0.0735 0.7298 Uiso R . . 3 1 .
H3381 H -0.1763 0.3196 0.3006 0.0510 0.2702 Uiso R . . 3 2 .
H3382 H -0.1696 0.2436 0.3067 0.0510 0.2702 Uiso R . . 3 2 .
H3392 H -0.2533 0.3241 0.4305 0.0583 0.2702 Uiso R . . 3 2 .
H3391 H -0.2650 0.2483 0.4236 0.0583 0.2702 Uiso R . . 3 2 .
H3403 H -0.4602 0.2955 0.3812 0.0564 0.2702 Uiso R . . 3 2 .
H3402 H -0.3976 0.3350 0.3180 0.0564 0.2702 Uiso R . . 3 2 .
H3401 H -0.4093 0.2592 0.3110 0.0564 0.2702 Uiso R . . 3 2 .
H1041 H 0.3108 0.4331 0.6682 0.0554 0.2722 Uiso R . . 4 2 .
H1161 H 0.2637 0.1777 0.3067 0.0595 0.7278 Uiso R . . 4 1 .
H1363 H 0.5513 0.1959 0.5702 0.1260 1.0000 Uiso R . . . . .
H1362 H 0.4863 0.1306 0.5410 0.1260 1.0000 Uiso R . . . . .
H1361 H 0.4699 0.1577 0.6249 0.1260 1.0000 Uiso R . . . . .
H2391 H 0.7469 0.5893 1.0629 0.0691 0.3171 Uiso R . . 1 2 .
H2392 H 0.7627 0.5239 1.1104 0.0691 0.3171 Uiso R . . 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.380(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.765(10) yes
C1 . C24 . 1.413(17) yes
C1 . C28 . 1.356(16) yes
S2 . C3 . 1.761(14) yes
C3 . C4 . 1.370(16) yes
C3 . C25 . 1.394(18) yes
C4 . C5 . 1.390(19) yes
C4 . Hg45 . 2.063(13) yes
C5 . C6 . 1.332(19) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.39(2) yes
C6 . H61 . 0.934 no
C7 . S8 . 1.746(13) yes
C7 . C25 . 1.425(18) yes
S8 . C9 . 1.748(14) yes
C9 . C10 . 1.457(19) yes
C9 . C26 . 1.360(18) yes
C10 . C11 . 1.352(19) yes
C10 . H101 . 0.932 no
C11 . C12 . 1.408(18) yes
C11 . H111 . 0.928 no
C12 . C13 . 1.413(16) yes
C12 . H121 . 0.928 no
C13 . S14 . 1.761(12) yes
C13 . C26 . 1.432(16) yes
S14 . C15 . 1.731(12) yes
C15 . C16 . 1.428(19) yes
C15 . C27 . 1.402(18) yes
C16 . C17 . 1.32(2) yes
C16 . H161 . 0.920 no
C17 . C18 . 1.37(2) yes
C17 . H171 . 0.929 no
C18 . C19 . 1.37(2) yes
C18 . H181 . 0.931 no
C19 . S20 . 1.750(13) yes
C19 . C27 . 1.408(18) yes
S20 . C21 . 1.783(14) yes
C21 . C22 . 1.396(18) yes
C21 . C28 . 1.396(16) yes
C22 . C23 . 1.407(19) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.378(18) yes
C23 . H231 . 0.925 no
C24 . H241 . 0.943 no
C25 . O29 . 1.404(15) yes
C26 . O33 . 1.367(14) yes
C27 . O37 . 1.386(17) yes
C28 . O41 . 1.366(14) yes
O29 . C30 . 1.29(2) yes
O29 . C230 . 1.67(3) yes
C30 . C31 . 1.49(3) yes
C30 . H302 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.51(3) yes
C31 . H312 . 0.972 no
C31 . H311 . 0.969 no
C32 . H322 . 0.959 no
C32 . H323 . 0.959 no
C32 . H321 . 0.961 no
O33 . C34 . 1.421(16) yes
C34 . C35 . 1.544(18) yes
C34 . H342 . 0.961 no
C34 . H341 . 0.970 no
C35 . C36 . 1.56(3) yes
C35 . H351 . 0.966 no
C35 . H352 . 0.966 no
C36 . H362 . 0.976 no
C36 . H363 . 0.977 no
C36 . H361 . 0.974 no
O37 . C38 . 1.57(2) yes
O37 . C238 . 1.22(3) yes
C38 . C39 . 1.56(2) yes
C38 . H382 . 0.980 no
C38 . H381 . 0.979 no
C39 . C40 . 1.52(2) yes
C39 . H391 . 0.966 no
C39 . H392 . 0.965 no
C40 . H403 . 0.963 no
C40 . H401 . 0.959 no
C40 . H402 . 0.967 no
O41 . C42 . 1.443(15) yes
C42 . C43 . 1.482(18) yes
C42 . H421 . 0.962 no
C42 . H422 . 0.973 no
C43 . C44 . 1.53(2) yes
C43 . H431 . 0.964 no
C43 . H432 . 0.966 no
C44 . H443 . 0.961 no
C44 . H442 . 0.958 no
C44 . H441 . 0.963 no
Hg45 . Cl46 . 2.286(4) yes
C101 . S102 . 1.775(12) yes
C101 . C124 . 1.351(18) yes
C101 . C128 . 1.455(17) yes
S102 . C103 . 1.800(16) yes
C103 . C104 . 1.407(16) yes
C103 . C125 . 1.35(2) yes
C104 . C105 . 1.40(2) yes
C104 . Hg145 . 2.047(17) yes
C104 . C105 . 1.40(2) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.427(19) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.379(19) yes
C106 . H1061 . 0.937 no
C107 . S108 . 1.796(14) yes
C107 . C125 . 1.370(19) yes
S108 . C109 . 1.803(13) yes
C109 . C110 . 1.353(19) yes
C109 . C126 . 1.42(2) yes
C110 . C111 . 1.417(19) yes
C110 . H1101 . 0.930 no
C111 . C112 . 1.342(19) yes
C111 . H1111 . 0.928 no
C112 . C113 . 1.363(18) yes
C112 . H1121 . 0.927 no
C113 . S114 . 1.750(13) yes
C113 . C126 . 1.382(18) yes
S114 . C115 . 1.830(14) yes
C115 . C116 . 1.327(18) yes
C115 . C127 . 1.399(18) yes
C116 . C117 . 1.446(19) yes
C116 . H1161 . 0.950 no
C116 . C117 . 1.446(19) yes
C116 . Hg147 . 2.053(15) yes
C117 . C118 . 1.37(2) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.39(2) yes
C118 . H1181 . 0.925 no
C119 . S120 . 1.804(13) yes
C119 . C127 . 1.391(18) yes
S120 . C121 . 1.757(13) yes
C121 . C122 . 1.41(2) yes
C121 . C128 . 1.397(16) yes
C122 . C123 . 1.30(2) yes
C122 . H1221 . 0.929 no
C123 . C124 . 1.390(18) yes
C123 . H1231 . 0.926 no
C124 . H1241 . 0.943 no
C125 . O129 . 1.335(17) yes
C126 . O133 . 1.383(15) yes
C127 . O137 . 1.409(17) yes
C127 . O337 . 1.31(3) yes
C128 . O141 . 1.342(13) yes
O129 . C130 . 1.36(2) yes
C130 . C131 . 1.49(2) yes
C130 . H1301 . 0.965 no
C130 . H1302 . 0.968 no
C131 . C132 . 1.46(2) yes
C131 . H1312 . 0.973 no
C131 . H1311 . 0.981 no
C132 . H1321 . 0.965 no
C132 . H1322 . 0.963 no
C132 . H1323 . 0.971 no
O133 . C134 . 1.487(18) yes
C134 . C135 . 1.46(2) yes
C134 . H1341 . 0.967 no
C134 . H1342 . 0.971 no
C135 . C136 . 1.45(3) yes
C135 . H1351 . 0.968 no
C135 . H1352 . 0.968 no
C136 . H1363 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1361 . 0.950 no
O137 . C138 . 1.431(16) yes
C138 . C139 . 1.51(2) yes
C138 . H1382 . 0.950 no
C138 . H1381 . 0.950 no
C139 . C140 . 1.50(2) yes
C139 . H1392 . 0.950 no
C139 . H1391 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1403 . 0.950 no
O141 . C142 . 1.434(16) yes
C142 . C143 . 1.50(2) yes
C142 . H1421 . 0.965 no
C142 . H1422 . 0.965 no
C143 . C144 . 1.49(2) yes
C143 . H1432 . 0.964 no
C143 . H1431 . 0.972 no
C144 . H1443 . 0.957 no
C144 . H1441 . 0.961 no
C144 . H1442 . 0.963 no
Hg145 . Cl146 . 2.311(4) yes
Cl146 . Hg147 2_656 2.321(4) yes
C230 . C231 . 1.68(3) yes
C230 . H2302 . 0.950 no
C230 . H2301 . 0.950 no
C231 . C232 . 1.55(3) yes
C231 . H2311 . 0.970 no
C231 . H2312 . 0.967 no
C232 . H2323 . 0.987 no
C232 . H2321 . 0.986 no
C232 . H2322 . 0.987 no
C238 . C239 . 1.49(4) yes
C238 . H2381 . 0.950 no
C238 . H2382 . 0.950 no
C239 . C240 . 1.48(4) yes
C239 . H2391 . 0.950 no
C239 . H2392 . 0.950 no
C240 . H2403 . 0.962 no
C240 . H2402 . 0.964 no
C240 . H2401 . 0.962 no
O337 . C338 . 1.41(3) yes
C338 . C339 . 1.56(4) yes
C338 . H3381 . 0.950 no
C338 . H3382 . 0.950 no
C339 . C340 . 1.51(3) yes
C339 . H3392 . 0.950 no
C339 . H3391 . 0.950 no
C340 . H3403 . 0.950 no
C340 . H3402 . 0.950 no
C340 . H3401 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 115.7(9) yes
S2 . C1 . C28 . 123.1(9) yes
C24 . C1 . C28 . 120.8(11) yes
C1 . S2 . C3 . 108.5(5) yes
S2 . C3 . C4 . 118.4(9) yes
S2 . C3 . C25 . 122.3(9) yes
C4 . C3 . C25 . 119.0(12) yes
C3 . C4 . C5 . 119.3(12) yes
C3 . C4 . Hg45 . 117.1(10) yes
C5 . C4 . Hg45 . 123.6(9) yes
C4 . C5 . C6 . 122.1(12) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 118.8 no
C5 . C6 . C7 . 121.3(12) yes
C5 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 118.7 no
C6 . C7 . S8 . 120.1(10) yes
C6 . C7 . C25 . 116.6(12) yes
S8 . C7 . C25 . 123.1(12) yes
C7 . S8 . C9 . 108.1(6) yes
S8 . C9 . C10 . 115.4(10) yes
S8 . C9 . C26 . 125.0(11) yes
C10 . C9 . C26 . 119.2(12) yes
C9 . C10 . C11 . 120.8(13) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 120.4(13) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 118.5 no
C11 . C12 . C13 . 119.6(11) yes
C11 . C12 . H121 . 120.9 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . S14 . 114.9(9) yes
C12 . C13 . C26 . 119.6(11) yes
S14 . C13 . C26 . 125.3(9) yes
C13 . S14 . C15 . 108.3(6) yes
S14 . C15 . C16 . 118.4(10) yes
S14 . C15 . C27 . 125.9(10) yes
C16 . C15 . C27 . 115.2(12) yes
C15 . C16 . C17 . 121.9(14) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 118.8 no
C16 . C17 . C18 . 120.9(14) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 122.6(13) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 118.3 no
C18 . C19 . S20 . 120.4(11) yes
C18 . C19 . C27 . 116.2(13) yes
S20 . C19 . C27 . 122.9(12) yes
C19 . S20 . C21 . 108.3(6) yes
S20 . C21 . C22 . 113.0(9) yes
S20 . C21 . C28 . 125.5(10) yes
C22 . C21 . C28 . 121.2(12) yes
C21 . C22 . C23 . 118.9(11) yes
C21 . C22 . H221 . 121.3 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 119.6(12) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.8 no
C1 . C24 . C23 . 120.2(13) yes
C1 . C24 . H241 . 120.4 no
C23 . C24 . H241 . 119.4 no
C7 . C25 . C3 . 121.2(12) yes
C7 . C25 . O29 . 118.0(13) yes
C3 . C25 . O29 . 120.8(11) yes
C13 . C26 . C9 . 120.2(11) yes
C13 . C26 . O33 . 116.3(10) yes
C9 . C26 . O33 . 123.5(11) yes
C19 . C27 . C15 . 123.1(13) yes
C19 . C27 . O37 . 118.6(12) yes
C15 . C27 . O37 . 118.2(11) yes
C21 . C28 . C1 . 119.3(12) yes
C21 . C28 . O41 . 120.1(11) yes
C1 . C28 . O41 . 120.6(10) yes
C25 . O29 . C30 . 116.7(11) yes
C25 . O29 . C230 . 104.4(11) yes
O29 . C30 . C31 . 109.3(9) yes
O29 . C30 . H302 . 110.0 no
C31 . C30 . H302 . 109.8 no
O29 . C30 . H301 . 108.4 no
C31 . C30 . H301 . 109.8 no
H302 . C30 . H301 . 109.5 no
C30 . C31 . C32 . 109.5(9) yes
C30 . C31 . H312 . 109.9 no
C32 . C31 . H312 . 109.9 no
C30 . C31 . H311 . 109.4 no
C32 . C31 . H311 . 108.7 no
H312 . C31 . H311 . 109.5 no
C31 . C32 . H322 . 110.1 no
C31 . C32 . H323 . 108.0 no
H322 . C32 . H323 . 109.6 no
C31 . C32 . H321 . 109.2 no
H322 . C32 . H321 . 109.8 no
H323 . C32 . H321 . 110.0 no
C26 . O33 . C34 . 112.7(9) yes
O33 . C34 . C35 . 106.9(12) yes
O33 . C34 . H342 . 111.8 no
C35 . C34 . H342 . 109.2 no
O33 . C34 . H341 . 109.7 no
C35 . C34 . H341 . 109.0 no
H342 . C34 . H341 . 110.1 no
C34 . C35 . C36 . 107.4(14) yes
C34 . C35 . H351 . 109.7 no
C36 . C35 . H351 . 112.3 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.2 no
H351 . C35 . H352 . 109.1 no
C35 . C36 . H362 . 106.9 no
C35 . C36 . H363 . 108.6 no
H362 . C36 . H363 . 110.6 no
C35 . C36 . H361 . 110.4 no
H362 . C36 . H361 . 110.2 no
H363 . C36 . H361 . 110.0 no
C27 . O37 . C38 . 111.8(10) yes
C27 . O37 . C238 . 135.8(14) yes
O37 . C38 . C39 . 109.4(8) yes
O37 . C38 . H382 . 106.9 no
C39 . C38 . H382 . 106.9 no
O37 . C38 . H381 . 111.3 no
C39 . C38 . H381 . 112.5 no
H382 . C38 . H381 . 109.7 no
C38 . C39 . C40 . 111.4(8) yes
C38 . C39 . H391 . 109.1 no
C40 . C39 . H391 . 112.1 no
C38 . C39 . H392 . 107.2 no
C40 . C39 . H392 . 107.0 no
H391 . C39 . H392 . 109.9 no
C39 . C40 . H403 . 108.1 no
C39 . C40 . H401 . 109.2 no
H403 . C40 . H401 . 108.7 no
C39 . C40 . H402 . 112.8 no
H403 . C40 . H402 . 108.8 no
H401 . C40 . H402 . 109.1 no
C28 . O41 . C42 . 115.6(9) yes
O41 . C42 . C43 . 108.3(11) yes
O41 . C42 . H421 . 109.3 no
C43 . C42 . H421 . 110.3 no
O41 . C42 . H422 . 109.8 no
C43 . C42 . H422 . 109.0 no
H421 . C42 . H422 . 110.1 no
C42 . C43 . C44 . 113.1(14) yes
C42 . C43 . H431 . 108.4 no
C44 . C43 . H431 . 106.5 no
C42 . C43 . H432 . 109.7 no
C44 . C43 . H432 . 109.4 no
H431 . C43 . H432 . 109.6 no
C43 . C44 . H443 . 111.7 no
C43 . C44 . H442 . 108.4 no
H443 . C44 . H442 . 109.5 no
C43 . C44 . H441 . 106.9 no
H443 . C44 . H441 . 110.7 no
H442 . C44 . H441 . 109.5 no
C4 . Hg45 . Cl46 . 175.1(3) yes
S102 . C101 . C124 . 117.5(10) yes
S102 . C101 . C128 . 120.9(9) yes
C124 . C101 . C128 . 121.0(11) yes
C101 . S102 . C103 . 107.7(6) yes
S102 . C103 . C104 . 113.2(13) yes
S102 . C103 . C125 . 123.6(10) yes
C104 . C103 . C125 . 122.4(15) yes
C103 . C104 . C105 . 118.9(15) yes
C103 . C104 . Hg145 . 121.1(13) yes
C105 . C104 . Hg145 . 119.7(9) yes
C103 . C104 . C105 . 118.9(15) yes
C103 . C104 . H1041 . 119.8 no
C105 . C104 . H1041 . 121.4 no
C104 . C105 . C106 . 117.6(13) yes
C104 . C105 . H1051 . 121.2 no
C106 . C105 . H1051 . 121.2 no
C105 . C106 . C107 . 120.8(12) yes
C105 . C106 . H1061 . 120.3 no
C107 . C106 . H1061 . 118.9 no
C106 . C107 . S108 . 115.3(10) yes
C106 . C107 . C125 . 120.5(13) yes
S108 . C107 . C125 . 123.4(11) yes
C107 . S108 . C109 . 107.0(5) yes
S108 . C109 . C110 . 114.7(10) yes
S108 . C109 . C126 . 124.8(10) yes
C110 . C109 . C126 . 120.1(12) yes
C109 . C110 . C111 . 119.0(13) yes
C109 . C110 . H1101 . 120.6 no
C111 . C110 . H1101 . 120.4 no
C110 . C111 . C112 . 120.1(13) yes
C110 . C111 . H1111 . 119.7 no
C112 . C111 . H1111 . 120.3 no
C111 . C112 . C113 . 121.9(13) yes
C111 . C112 . H1121 . 117.9 no
C113 . C112 . H1121 . 120.1 no
C112 . C113 . S114 . 118.1(10) yes
C112 . C113 . C126 . 119.4(13) yes
S114 . C113 . C126 . 121.5(11) yes
C113 . S114 . C115 . 108.1(5) yes
S114 . C115 . C116 . 114.3(10) yes
S114 . C115 . C127 . 119.4(10) yes
C116 . C115 . C127 . 125.5(13) yes
C115 . C116 . C117 . 118.9(13) yes
C115 . C116 . H1161 . 120.2 no
C117 . C116 . H1161 . 120.9 no
C115 . C116 . C117 . 118.9(13) yes
C115 . C116 . Hg147 . 124.8(10) yes
C117 . C116 . Hg147 . 113.9(10) yes
C116 . C117 . C118 . 118.1(13) yes
C116 . C117 . H1171 . 121.3 no
C118 . C117 . H1171 . 120.6 no
C117 . C118 . C119 . 119.9(12) yes
C117 . C118 . H1181 . 119.9 no
C119 . C118 . H1181 . 120.2 no
C118 . C119 . S120 . 115.2(10) yes
C118 . C119 . C127 . 123.5(12) yes
S120 . C119 . C127 . 120.8(11) yes
C119 . S120 . C121 . 108.4(6) yes
S120 . C121 . C122 . 119.9(10) yes
S120 . C121 . C128 . 122.0(11) yes
C122 . C121 . C128 . 117.4(12) yes
C121 . C122 . C123 . 123.5(13) yes
C121 . C122 . H1221 . 116.7 no
C123 . C122 . H1221 . 119.8 no
C122 . C123 . C124 . 121.2(13) yes
C122 . C123 . H1231 . 118.6 no
C124 . C123 . H1231 . 120.2 no
C123 . C124 . C101 . 118.9(13) yes
C123 . C124 . H1241 . 120.6 no
C101 . C124 . H1241 . 120.5 no
C107 . C125 . C103 . 119.5(13) yes
C107 . C125 . O129 . 120.0(12) yes
C103 . C125 . O129 . 120.4(13) yes
C109 . C126 . C113 . 119.4(12) yes
C109 . C126 . O133 . 119.1(12) yes
C113 . C126 . O133 . 121.3(13) yes
C115 . C127 . C119 . 114.0(12) yes
C115 . C127 . O137 . 126.2(12) yes
C119 . C127 . O137 . 119.8(11) yes
C115 . C127 . C119 . 114.0(12) yes
C115 . C127 . O337 . 119.3(17) yes
C119 . C127 . O337 . 119.5(16) yes
C101 . C128 . C121 . 117.7(11) yes
C101 . C128 . O141 . 119.5(10) yes
C121 . C128 . O141 . 122.6(11) yes
C125 . O129 . C130 . 115.4(11) yes
O129 . C130 . C131 . 106.4(13) yes
O129 . C130 . H1301 . 110.0 no
C131 . C130 . H1301 . 109.6 no
O129 . C130 . H1302 . 110.7 no
C131 . C130 . H1302 . 110.1 no
H1301 . C130 . H1302 . 110.0 no
C130 . C131 . C132 . 109.3(16) yes
C130 . C131 . H1312 . 109.9 no
C132 . C131 . H1312 . 110.6 no
C130 . C131 . H1311 . 109.2 no
C132 . C131 . H1311 . 108.5 no
H1312 . C131 . H1311 . 109.3 no
C131 . C132 . H1321 . 106.8 no
C131 . C132 . H1322 . 108.0 no
H1321 . C132 . H1322 . 110.9 no
C131 . C132 . H1323 . 109.2 no
H1321 . C132 . H1323 . 111.2 no
H1322 . C132 . H1323 . 110.7 no
C126 . O133 . C134 . 114.2(10) yes
O133 . C134 . C135 . 108.7(14) yes
O133 . C134 . H1341 . 109.8 no
C135 . C134 . H1341 . 109.7 no
O133 . C134 . H1342 . 109.8 no
C135 . C134 . H1342 . 109.4 no
H1341 . C134 . H1342 . 109.5 no
C134 . C135 . C136 . 114.6(18) yes
C134 . C135 . H1351 . 108.3 no
C136 . C135 . H1351 . 110.7 no
C134 . C135 . H1352 . 108.9 no
C136 . C135 . H1352 . 104.5 no
H1351 . C135 . H1352 . 109.7 no
C135 . C136 . H1363 . 110.7 no
C135 . C136 . H1362 . 109.5 no
H1363 . C136 . H1362 . 109.5 no
C135 . C136 . H1361 . 108.2 no
H1363 . C136 . H1361 . 109.5 no
H1362 . C136 . H1361 . 109.5 no
C127 . O137 . C138 . 116.2(10) yes
O137 . C138 . C139 . 109.6(7) yes
O137 . C138 . H1382 . 108.7 no
C139 . C138 . H1382 . 108.8 no
O137 . C138 . H1381 . 110.2 no
C139 . C138 . H1381 . 110.0 no
H1382 . C138 . H1381 . 109.5 no
C138 . C139 . C140 . 112.5(8) yes
C138 . C139 . H1392 . 109.2 no
C140 . C139 . H1392 . 109.0 no
C138 . C139 . H1391 . 109.0 no
C140 . C139 . H1391 . 107.6 no
H1392 . C139 . H1391 . 109.5 no
C139 . C140 . H1402 . 110.3 no
C139 . C140 . H1401 . 108.4 no
H1402 . C140 . H1401 . 109.5 no
C139 . C140 . H1403 . 109.7 no
H1402 . C140 . H1403 . 109.5 no
H1401 . C140 . H1403 . 109.5 no
C128 . O141 . C142 . 115.4(9) yes
O141 . C142 . C143 . 108.4(11) yes
O141 . C142 . H1421 . 109.7 no
C143 . C142 . H1421 . 108.8 no
O141 . C142 . H1422 . 110.2 no
C143 . C142 . H1422 . 110.3 no
H1421 . C142 . H1422 . 109.4 no
C142 . C143 . C144 . 111.5(16) yes
C142 . C143 . H1432 . 109.1 no
C144 . C143 . H1432 . 110.2 no
C142 . C143 . H1431 . 108.6 no
C144 . C143 . H1431 . 107.7 no
H1432 . C143 . H1431 . 109.7 no
C143 . C144 . H1443 . 107.8 no
C143 . C144 . H1441 . 108.9 no
H1443 . C144 . H1441 . 109.8 no
C143 . C144 . H1442 . 111.2 no
H1443 . C144 . H1442 . 109.4 no
H1441 . C144 . H1442 . 109.7 no
C104 . Hg145 . Cl146 . 175.3(3) yes
C116 . Hg147 . Cl146 2_646 175.5(4) yes
O29 . C230 . C231 . 110.3(9) yes
O29 . C230 . H2302 . 111.0 no
C231 . C230 . H2302 . 112.6 no
O29 . C230 . H2301 . 106.7 no
C231 . C230 . H2301 . 106.5 no
H2302 . C230 . H2301 . 109.5 no
C230 . C231 . C232 . 109.6(9) yes
C230 . C231 . H2311 . 108.8 no
C232 . C231 . H2311 . 103.6 no
C230 . C231 . H2312 . 112.5 no
C232 . C231 . H2312 . 112.5 no
H2311 . C231 . H2312 . 109.4 no
C231 . C232 . H2323 . 109.1 no
C231 . C232 . H2321 . 113.1 no
H2323 . C232 . H2321 . 110.4 no
C231 . C232 . H2322 . 103.3 no
H2323 . C232 . H2322 . 110.5 no
H2321 . C232 . H2322 . 110.2 no
O37 . C238 . C239 . 109.4(9) yes
O37 . C238 . H2381 . 114.5 no
C239 . C238 . H2381 . 114.0 no
O37 . C238 . H2382 . 107.5 no
C239 . C238 . H2382 . 100.9 no
H2381 . C238 . H2382 . 109.5 no
C238 . C239 . C240 . 107.8(9) yes
C238 . C239 . H2391 . 110.5 no
C240 . C239 . H2391 . 109.8 no
C238 . C239 . H2392 . 109.2 no
C240 . C239 . H2392 . 110.1 no
H2391 . C239 . H2392 . 109.5 no
C239 . C240 . H2403 . 103.7 no
C239 . C240 . H2402 . 114.8 no
H2403 . C240 . H2402 . 109.5 no
C239 . C240 . H2401 . 109.9 no
H2403 . C240 . H2401 . 109.4 no
H2402 . C240 . H2401 . 109.4 no
C127 . O337 . C338 . 105.1(19) yes
O337 . C338 . C339 . 108.7(9) yes
O337 . C338 . H3381 . 107.7 no
C339 . C338 . H3381 . 107.8 no
O337 . C338 . H3382 . 110.0 no
C339 . C338 . H3382 . 113.0 no
H3381 . C338 . H3382 . 109.5 no
C338 . C339 . C340 . 109.3(9) yes
C338 . C339 . H3392 . 112.9 no
C340 . C339 . H3392 . 109.3 no
C338 . C339 . H3391 . 107.3 no
C340 . C339 . H3391 . 108.4 no
H3392 . C339 . H3391 . 109.5 no
C339 . C340 . H3403 . 111.0 no
C339 . C340 . H3402 . 108.3 no
H3403 . C340 . H3402 . 109.5 no
C339 . C340 . H3401 . 109.2 no
H3403 . C340 . H3401 . 109.5 no
H3402 . C340 . H3401 . 109.5 no


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 323,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 363,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1363,X'S) H   (1362,X'S) H   (1361,X'S) 
RIDE C   ( 138,X'S) H   (1382,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1392,X'S) H   (1391,X'S) 
RIDE C   ( 140,X'S) H   (1402,X'S) H   (1401,X'S) H   (1403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1432,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1443,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 230,X'S) H   (2302,X'S) H   (2301,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2323,X'S) H   (2321,X'S) H   (2322,X'S) 
RIDE C   ( 238,X'S) H   (2381,X'S) H   (2382,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) 
RIDE C   ( 240,X'S) H   (2403,X'S) H   (2402,X'S) H   (2401,X'S) 
RIDE C   ( 338,X'S) H   (3381,X'S) H   (3382,X'S) 
RIDE C   ( 339,X'S) H   (3392,X'S) H   (3391,X'S) 
RIDE C   ( 340,X'S) H   (3403,X'S) H   (3402,X'S) H   (3401,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.420000 , 0.050000 = O(29) TO C(30) 
DISTANCE 1.540000 , 0.050000 = C(30) TO C(31) 
DISTANCE 1.540000 , 0.050000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
U(IJ)'S  0.0, 0.010000 = C(30) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(31) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(32) TO O(29) 
DISTANCE 1.420000 , 0.050000 = O(29) TO C(230) 
DISTANCE 1.540000 , 0.050000 = C(230) TO C(231) 
DISTANCE 1.540000 , 0.050000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.010000 = C(230) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(231) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(232) TO O(29) 
DISTANCE 1.420000 , 0.050000 = O(37) TO C(38) 
DISTANCE 1.540000 , 0.050000 = C(38) TO C(39) 
DISTANCE 1.540000 , 0.050000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
U(IJ)'S  0.0, 0.010000 = C(38) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(39) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(40) TO O(37) 
DISTANCE 1.420000 , 0.050000 = O(37) TO C(238) 
DISTANCE 1.540000 , 0.050000 = C(238) TO C(239) 
DISTANCE 1.540000 , 0.050000 = C(239) TO C(240) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(238) TO C(239) 
ANGLE 109.000000 , 1.000000 = C(238) TO C(239) TO C(240) 
U(IJ)'S  0.0, 0.010000 = C(238) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(239) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(240) TO O(37) 
DISTANCE 1.420000 , 0.050000 = O(137) TO C(138) 
DISTANCE 1.540000 , 0.050000 = C(138) TO C(139) 
DISTANCE 1.540000 , 0.050000 = C(139) TO C(140) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
U(IJ)'S  0.0, 0.010000 = C(138) TO O(137) 
U(IJ)'S  0.0, 0.010000 = C(139) TO O(137) 
U(IJ)'S  0.0, 0.010000 = C(140) TO O(137) 
DISTANCE 1.420000 , 0.050000 = O(337) TO C(338) 
DISTANCE 1.540000 , 0.050000 = C(338) TO C(339) 
DISTANCE 1.540000 , 0.050000 = C(339) TO C(340) 
ANGLE 109.000000 , 1.000000 = O(337) TO C(338) TO C(339) 
ANGLE 109.000000 , 1.000000 = C(338) TO C(339) TO C(340) 
U(IJ)'S  0.0, 0.010000 = C(338) TO O(337) 
U(IJ)'S  0.0, 0.010000 = C(339) TO O(337) 
U(IJ)'S  0.0, 0.010000 = C(340) TO O(337) 
U(IJ)'S  0.0, 0.001000 = O(137) TO O(337) 
U(IJ)'S  0.0, 0.005000 = C(7) TO S(8) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(132) 
U(IJ)'S  0.0, 0.010000 = C(101) TO C(124) 
U(IJ)'S  0.0, 0.010000 = C(105) TO C(106) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(34) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 987600'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_exptl_special_details           
; 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   39.4696(5)
_cell_length_b                   39.4696(5)
_cell_length_c                   21.8104(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33977.3(9)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a '
_symmetry_space_group_name_Hall  '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+3/4,-x+3/4,z+3/4
-y+3/4,x+3/4,-z+3/4
y+5/4,-x+5/4,z+5/4
-y+5/4,x+5/4,-z+5/4
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1,y+1/2,-z+1
-x+1,-y+1/2,z+1
-y+3/4,x+1/4,z+1/4
y+3/4,-x+1/4,-z+1/4
-y+5/4,x+3/4,z+3/4
y+5/4,-x+3/4,-z+3/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            32


_chemical_formula_sum            'C36 H39 Cl1 Hg1 O4 S4'
_chemical_formula_moiety         'C36 H39 Cl1 Hg1 O4 S4'
_chemical_compound_source        ?
_chemical_formula_weight         900.01


_cell_measurement_reflns_used    21544
_cell_measurement_theta_min      4
_cell_measurement_theta_max      56
_cell_measurement_temperature    120

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.220
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14336
_exptl_absorpt_coefficient_mu    9.173

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.13
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            49332
_reflns_number_total             11046
_diffrn_reflns_av_R_equivalents  0.108


_diffrn_reflns_theta_min         3.221
_diffrn_reflns_theta_max         56.319
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        54.630
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -29
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              42
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   6.81
_oxford_diffrn_Wilson_scale      7.82

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.83
_refine_diff_density_max         1.44


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         10981
_refine_ls_number_restraints     392
_refine_ls_number_parameters     1045
_oxford_refine_ls_R_factor_ref   0.0947
_refine_ls_wR_factor_ref         0.2475
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_shift/su_max          0.0308935
_refine_ls_shift/su_mean         0.0016979


_oxford_reflns_number_all        10982
_refine_ls_R_factor_all          0.0947
_refine_ls_wR_factor_all         0.2476

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8463
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_gt          0.2225

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.5084(3) 0.5834(4) 1.3204(6) 0.0944 1.0000 Uani . . . . . .
S2 S 0.53872(10) 0.59942(11) 1.37432(19) 0.1134 1.0000 Uani . . . . . .
C3 C 0.5203(3) 0.6405(4) 1.3899(7) 0.1055 1.0000 Uani . . . . . .
C4 C 0.5119(4) 0.6625(4) 1.3417(7) 0.1037 1.0000 Uani . . . . . .
C5 C 0.4966(4) 0.6923(4) 1.3579(6) 0.1103 1.0000 Uani . . . . . .
C6 C 0.4909(4) 0.7015(5) 1.4193(6) 0.1180 1.0000 Uani . . . . . .
C7 C 0.5000(5) 0.6794(6) 1.4644(7) 0.1364 1.0000 Uani . U . . . .
S8 S 0.48941(16) 0.68848(16) 1.54312(18) 0.1602 1.0000 Uani . . . . . .
C9 C 0.4471(5) 0.7072(7) 1.5316(7) 0.1464 1.0000 Uani . U . . . .
C10 C 0.4425(6) 0.7414(6) 1.5443(6) 0.1426 1.0000 Uani . U . . . .
C11 C 0.4108(6) 0.7532(7) 1.5338(8) 0.1533 1.0000 Uani . U . . . .
C12 C 0.3875(7) 0.7356(6) 1.5069(8) 0.1468 1.0000 Uani . . . . . .
C13 C 0.3903(5) 0.7008(7) 1.4923(7) 0.1468 1.0000 Uani . U . . . .
S14 S 0.35871(13) 0.67817(16) 1.4543(2) 0.1485 1.0000 Uani . . . . . .
C15 C 0.3812(4) 0.6646(6) 1.3887(7) 0.1241 1.0000 Uani . . . . . .
C16 C 0.3951(4) 0.6898(5) 1.3499(7) 0.1232 1.0000 Uani . . . . . .
C17 C 0.4134(3) 0.6787(6) 1.2972(7) 0.1202 1.0000 Uani . . . . . .
C18 C 0.4170(4) 0.6467(5) 1.2831(7) 0.1119 1.0000 Uani . . . . . .
C19 C 0.4026(4) 0.6223(5) 1.3199(7) 0.1147 1.0000 Uani . . . . . .
S20 S 0.40645(11) 0.57863(14) 1.3025(2) 0.1367 1.0000 Uani . . . . . .
C21 C 0.4509(4) 0.5754(4) 1.2895(8) 0.1165 1.0000 Uani . . . . . .
C22 C 0.4632(5) 0.5645(4) 1.2322(8) 0.1195 1.0000 Uani . . . . . .
C23 C 0.4962(5) 0.5615(4) 1.2207(8) 0.1191 1.0000 Uani . . . . . .
C24 C 0.5199(4) 0.5716(4) 1.2646(7) 0.1116 1.0000 Uani . . . . . .
C25 C 0.5147(4) 0.6493(5) 1.4503(6) 0.1139 1.0000 Uani . . . . . .
C26 C 0.4219(6) 0.6850(6) 1.5075(7) 0.1414 1.0000 Uani . U . . . .
C27 C 0.3844(4) 0.6310(5) 1.3724(7) 0.1118 1.0000 Uani . . . . . .
C28 C 0.4741(4) 0.5838(4) 1.3344(6) 0.1014 1.0000 Uani . . . . . .
O29 O 0.5236(3) 0.6258(3) 1.4969(4) 0.1342 1.0000 Uani D U . . . .
C30 C 0.5516(6) 0.6360(5) 1.5365(13) 0.1290 0.5272 Uani D U . 1 1 .
C31 C 0.5604(8) 0.6071(7) 1.5784(10) 0.1385 0.5272 Uani D U . 1 1 .
C32 C 0.5620(10) 0.5742(6) 1.5405(15) 0.1485 0.5272 Uani D U . 1 1 .
C230 C 0.5602(3) 0.6261(9) 1.5072(14) 0.1326 0.4728 Uani D U . 1 2 .
C231 C 0.5700(6) 0.5984(9) 1.5511(13) 0.1395 0.4728 Uani D U . 1 2 .
C232 C 0.5451(9) 0.5982(10) 1.6056(13) 0.1430 0.4728 Uani D U . 1 2 .
O33 O 0.4266(3) 0.6511(4) 1.4987(5) 0.1475 1.0000 Uani D U . . . .
C34 C 0.4043(5) 0.6325(7) 1.5406(10) 0.1460 0.5775 Uani D U . 2 1 .
C35 C 0.4201(8) 0.6301(7) 1.6032(7) 0.1444 0.5775 Uani D U . 2 1 .
C36 C 0.4497(7) 0.6047(9) 1.6016(14) 0.1517 0.5775 Uani D U . 2 1 .
C234 C 0.4214(12) 0.6210(6) 1.5363(11) 0.1570 0.4225 Uani D U . 2 2 .
C235 C 0.4372(9) 0.6279(12) 1.5977(12) 0.1515 0.4225 Uani D U . 2 2 .
C236 C 0.4147(11) 0.6121(12) 1.6477(13) 0.1502 0.4225 Uani D U . 2 2 .
O37 O 0.3699(3) 0.6081(4) 1.4085(6) 0.1559 1.0000 Uani D U . . . .
C38 C 0.3361(5) 0.5975(8) 1.3892(12) 0.1560 0.6477 Uani D U . 3 1 .
C39 C 0.3243(5) 0.5701(7) 1.4322(14) 0.1642 0.6477 Uani D U . 3 1 .
C40 C 0.2876(5) 0.5603(8) 1.4160(15) 0.1703 0.6477 Uani D U . 3 1 .
C238 C 0.3331(3) 0.6040(13) 1.407(2) 0.1562 0.3523 Uani D U . 3 2 .
C239 C 0.3244(7) 0.5750(11) 1.365(3) 0.1614 0.3523 Uani D U . 3 2 .
C240 C 0.2863(8) 0.5760(14) 1.350(2) 0.1638 0.3523 Uani D U . 3 2 .
O41 O 0.4623(3) 0.5946(3) 1.3893(5) 0.1345 1.0000 Uani D U . . . .
C42 C 0.4662(6) 0.5749(6) 1.4456(8) 0.1357 0.6616 Uani D U . 4 1 .
C43 C 0.4417(6) 0.5458(6) 1.4459(10) 0.1407 0.6616 Uani D U . 4 1 .
C44 C 0.4488(7) 0.5243(6) 1.5037(11) 0.1486 0.6616 Uani D U . 4 1 .
C242 C 0.4474(7) 0.5706(9) 1.433(2) 0.1351 0.3384 Uani D U . 4 2 .
C243 C 0.4746(9) 0.5474(8) 1.457(2) 0.1387 0.3384 Uani D U . 4 2 .
C244 C 0.4607(13) 0.5108(7) 1.458(3) 0.1443 0.3384 Uani D U . 4 2 .
Hg45 Hg 0.521252(15) 0.651421(15) 1.25246(2) 0.0946 1.0000 Uani . . . . . .
Cl46 Cl 0.53259(10) 0.64062(9) 1.14903(15) 0.1018 1.0000 Uani . . . . . .
C101 C 0.5643(3) 0.4140(3) 0.9319(6) 0.0855 1.0000 Uani . . . . . .
S102 S 0.58202(9) 0.37257(8) 0.92501(15) 0.0937 1.0000 Uani . . . . . .
C103 C 0.5648(4) 0.3551(3) 0.9930(5) 0.0904 1.0000 Uani . . . . . .
C104 C 0.5394(4) 0.3304(3) 0.9898(6) 0.0942 1.0000 Uani . . . . . .
C105 C 0.5259(4) 0.3176(3) 1.0445(6) 0.0965 1.0000 Uani . . . . . .
C106 C 0.5359(4) 0.3311(4) 1.1010(6) 0.1040 1.0000 Uani . . . . . .
C107 C 0.5608(4) 0.3565(3) 1.1047(6) 0.0942 1.0000 Uani . . . . . .
S108 S 0.57148(11) 0.37433(9) 1.17589(16) 0.1085 1.0000 Uani . . . . . .
C109 C 0.5572(4) 0.4163(3) 1.1626(6) 0.1008 1.0000 Uani . . . . . .
C110 C 0.5236(4) 0.4209(4) 1.1399(6) 0.1087 1.0000 Uani . . . . . .
C111 C 0.5118(4) 0.4526(3) 1.1280(7) 0.1094 1.0000 Uani . . . . . .
C112 C 0.5319(4) 0.4801(4) 1.1375(7) 0.1119 1.0000 Uani . . . . . .
C113 C 0.5652(4) 0.4761(3) 1.1595(6) 0.1000 1.0000 Uani . . . . . .
S114 S 0.59092(12) 0.51242(9) 1.1724(2) 0.1167 1.0000 Uani . . . . . .
C115 C 0.5877(3) 0.5332(3) 1.1012(7) 0.0984 1.0000 Uani . . . . . .
C116 C 0.5777(4) 0.5666(3) 1.0990(8) 0.1082 1.0000 Uani . . . . . .
C117 C 0.5741(4) 0.5837(4) 1.0459(8) 0.1180 1.0000 Uani . . . . . .
C118 C 0.5797(4) 0.5662(4) 0.9898(8) 0.1134 1.0000 Uani . . . . . .
C119 C 0.5896(4) 0.5324(4) 0.9902(7) 0.1040 1.0000 Uani . . . . . .
S120 S 0.59617(12) 0.51104(9) 0.9195(2) 0.1172 1.0000 Uani . . . . . .
C121 C 0.5696(4) 0.4743(3) 0.9311(6) 0.0930 1.0000 Uani . . . . . .
C122 C 0.5363(4) 0.4774(4) 0.9446(6) 0.0983 1.0000 Uani . . . . . .
C123 C 0.5166(4) 0.4498(4) 0.9526(6) 0.0958 1.0000 Uani . . . . . .
C124 C 0.5302(4) 0.4183(4) 0.9458(6) 0.0952 1.0000 Uani . . . . . .
C125 C 0.5756(4) 0.3674(3) 1.0503(6) 0.0939 1.0000 Uani . . . . . .
C126 C 0.5765(4) 0.4440(3) 1.1728(6) 0.0961 1.0000 Uani . . . . . .
C127 C 0.5954(4) 0.5165(3) 1.0452(8) 0.1034 1.0000 Uani . . . . . .
C128 C 0.5839(4) 0.4430(3) 0.9237(6) 0.0966 1.0000 Uani . . . . . .
O129 O 0.6001(2) 0.3917(2) 1.0523(4) 0.1111 1.0000 Uani D U . . . .
C130 C 0.6319(3) 0.3827(5) 1.0818(6) 0.1138 0.7116 Uani D U . 5 1 .
C131 C 0.6576(3) 0.3752(6) 1.0327(7) 0.1188 0.7116 Uani D U . 5 1 .
C132 C 0.6932(3) 0.3785(6) 1.0609(10) 0.1237 0.7116 Uani D U . 5 1 .
C330 C 0.6333(5) 0.3799(13) 1.0317(11) 0.1106 0.2884 Uani D U . 5 2 .
C331 C 0.6580(6) 0.3808(13) 1.0844(16) 0.1138 0.2884 Uani D U . 5 2 .
C332 C 0.6907(7) 0.3626(13) 1.065(2) 0.1137 0.2884 Uani D U . 5 2 .
O133 O 0.6095(3) 0.4397(2) 1.1901(5) 0.1261 1.0000 Uani D U . . . .
C134 C 0.6182(5) 0.4353(7) 1.2547(5) 0.1280 0.5646 Uani D U . 6 1 .
C135 C 0.6560(6) 0.4316(5) 1.2596(13) 0.1322 0.5646 Uani D U . 6 1 .
C136 C 0.6725(7) 0.4658(7) 1.2438(14) 0.1422 0.5646 Uani D U . 6 1 .
C334 C 0.6117(7) 0.4499(9) 1.2544(7) 0.1264 0.4354 Uani D U . 6 2 .
C335 C 0.6473(8) 0.4440(8) 1.2769(14) 0.1322 0.4354 Uani D U . 6 2 .
C336 C 0.6595(9) 0.4095(9) 1.2523(18) 0.1391 0.4354 Uani D U . 6 2 .
O137 O 0.6066(2) 0.4834(2) 1.0478(5) 0.1164 1.0000 Uani D U . . . .
C138 C 0.6421(3) 0.4765(9) 1.0616(11) 0.1130 0.5299 Uani D U . 7 1 .
C139 C 0.6647(4) 0.4908(7) 1.0126(11) 0.1214 0.5299 Uani D U . 7 1 .
C140 C 0.7016(4) 0.4820(7) 1.0290(15) 0.1295 0.5299 Uani D U . 7 1 .
C338 C 0.6430(3) 0.4795(11) 1.0377(9) 0.1087 0.4701 Uani D U . 7 2 .
C339 C 0.6625(4) 0.4870(8) 1.0956(11) 0.1211 0.4701 Uani D U . 7 2 .
C340 C 0.7006(4) 0.4809(9) 1.0850(15) 0.1256 0.4701 Uani D U . 7 2 .
O141 O 0.6187(2) 0.4386(2) 0.9144(4) 0.1066 1.0000 Uani D U . . . .
C142 C 0.6280(4) 0.4365(13) 0.8497(5) 0.1081 0.5563 Uani D U . 8 1 .
C143 C 0.6659(4) 0.4352(8) 0.8442(8) 0.1089 0.5563 Uani D U . 8 1 .
C144 C 0.6755(6) 0.4273(8) 0.7770(9) 0.1197 0.5563 Uani D U . 8 1 .
C342 C 0.6281(6) 0.4326(14) 0.8506(5) 0.1071 0.4437 Uani D U . 8 2 .
C343 C 0.6635(6) 0.4186(8) 0.8488(14) 0.1144 0.4437 Uani D U . 8 2 .
C344 C 0.6879(7) 0.4448(9) 0.8773(17) 0.1206 0.4437 Uani D U . 8 2 .
Hg145 Hg 0.528275(13) 0.311444(13) 0.90512(2) 0.0828 1.0000 Uani . . . . . .
Cl146 Cl 0.52138(8) 0.28944(8) 0.80596(12) 0.0858 1.0000 Uani . . . . . .
H51 H 0.4909 0.7079 1.3263 0.1190 1.0000 Uiso R . . . . .
H61 H 0.4801 0.7222 1.4298 0.1427 1.0000 Uiso R . . . . .
H101 H 0.4602 0.7546 1.5615 0.1985 1.0000 Uiso R . . . . .
H111 H 0.4058 0.7758 1.5455 0.1946 1.0000 Uiso R . . . . .
H121 H 0.3671 0.7467 1.4953 0.1831 1.0000 Uiso R . . . . .
H171 H 0.4231 0.6955 1.2714 0.1344 1.0000 Uiso R . . . . .
H181 H 0.4295 0.6399 1.2481 0.1317 1.0000 Uiso R . . . . .
H221 H 0.4471 0.5599 1.2009 0.1352 1.0000 Uiso R . . . . .
H231 H 0.5038 0.5527 1.1826 0.1365 1.0000 Uiso R . . . . .
H241 H 0.5435 0.5687 1.2577 0.1403 1.0000 Uiso R . . . . .
H301 H 0.5450 0.6551 1.5601 0.1470 0.5272 Uiso R . . 1 1 .
H302 H 0.5708 0.6416 1.5122 0.1470 0.5272 Uiso R . . 1 1 .
H311 H 0.5809 0.6117 1.5996 0.1565 0.5272 Uiso R . . 1 1 .
H312 H 0.5427 0.6039 1.6073 0.1565 0.5272 Uiso R . . 1 1 .
H321 H 0.5674 0.5556 1.5664 0.1619 0.5272 Uiso R . . 1 1 .
H322 H 0.5797 0.5775 1.5117 0.1619 0.5272 Uiso R . . 1 1 .
H323 H 0.5414 0.5696 1.5194 0.1619 0.5272 Uiso R . . 1 1 .
H2301 H 0.5665 0.6480 1.5214 0.1515 0.4728 Uiso R . . 1 2 .
H2302 H 0.5718 0.6213 1.4700 0.1515 0.4728 Uiso R . . 1 2 .
H2311 H 0.5930 0.6011 1.5627 0.1580 0.4728 Uiso R . . 1 2 .
H2312 H 0.5667 0.5763 1.5348 0.1580 0.4728 Uiso R . . 1 2 .
H2321 H 0.5506 0.5819 1.6359 0.1565 0.4728 Uiso R . . 1 2 .
H2322 H 0.5485 0.6203 1.6217 0.1565 0.4728 Uiso R . . 1 2 .
H2323 H 0.5221 0.5956 1.5938 0.1565 0.4728 Uiso R . . 1 2 .
H341 H 0.3824 0.6424 1.5414 0.1906 0.5775 Uiso R . . 2 1 .
H342 H 0.4027 0.6099 1.5259 0.1906 0.5775 Uiso R . . 2 1 .
H351 H 0.4301 0.6515 1.6118 0.1936 0.5775 Uiso R . . 2 1 .
H352 H 0.4026 0.6257 1.6320 0.1936 0.5775 Uiso R . . 2 1 .
H361 H 0.4590 0.6044 1.6418 0.1955 0.5775 Uiso R . . 2 1 .
H362 H 0.4672 0.6091 1.5728 0.1955 0.5775 Uiso R . . 2 1 .
H363 H 0.4398 0.5833 1.5930 0.1955 0.5775 Uiso R . . 2 1 .
H2341 H 0.3981 0.6148 1.5372 0.1997 0.4225 Uiso R . . 2 2 .
H2342 H 0.4343 0.6030 1.5193 0.1997 0.4225 Uiso R . . 2 2 .
H2351 H 0.4373 0.6517 1.6043 0.1939 0.4225 Uiso R . . 2 2 .
H2352 H 0.4594 0.6193 1.6030 0.1939 0.4225 Uiso R . . 2 2 .
H2361 H 0.4222 0.6166 1.6883 0.1950 0.4225 Uiso R . . 2 2 .
H2362 H 0.3925 0.6208 1.6423 0.1950 0.4225 Uiso R . . 2 2 .
H2363 H 0.4146 0.5883 1.6410 0.1950 0.4225 Uiso R . . 2 2 .
H381 H 0.3213 0.6161 1.3959 0.1752 0.6477 Uiso R . . 3 1 .
H382 H 0.3358 0.5915 1.3471 0.1752 0.6477 Uiso R . . 3 1 .
H391 H 0.3255 0.5759 1.4744 0.1840 0.6477 Uiso R . . 3 1 .
H392 H 0.3388 0.5513 1.4244 0.1840 0.6477 Uiso R . . 3 1 .
H401 H 0.2806 0.5415 1.4401 0.1904 0.6477 Uiso R . . 3 1 .
H402 H 0.2732 0.5791 1.4238 0.1904 0.6477 Uiso R . . 3 1 .
H403 H 0.2864 0.5544 1.3737 0.1904 0.6477 Uiso R . . 3 1 .
H2381 H 0.3248 0.5951 1.4449 0.1758 0.3523 Uiso R . . 3 2 .
H2382 H 0.3232 0.6256 1.4001 0.1758 0.3523 Uiso R . . 3 2 .
H2391 H 0.3391 0.5559 1.3664 0.1822 0.3523 Uiso R . . 3 2 .
H2392 H 0.3270 0.5865 1.3273 0.1822 0.3523 Uiso R . . 3 2 .
H2401 H 0.2807 0.5610 1.3178 0.1826 0.3523 Uiso R . . 3 2 .
H2402 H 0.2837 0.5646 1.3884 0.1826 0.3523 Uiso R . . 3 2 .
H2403 H 0.2717 0.5951 1.3493 0.1826 0.3523 Uiso R . . 3 2 .
H421 H 0.4685 0.5870 1.4830 0.1726 0.6616 Uiso R . . 4 1 .
H422 H 0.4865 0.5627 1.4376 0.1726 0.6616 Uiso R . . 4 1 .
H431 H 0.4212 0.5580 1.4519 0.1745 0.6616 Uiso R . . 4 1 .
H432 H 0.4401 0.5327 1.4095 0.1745 0.6616 Uiso R . . 4 1 .
H441 H 0.4305 0.5088 1.5074 0.1859 0.6616 Uiso R . . 4 1 .
H442 H 0.4504 0.5375 1.5401 0.1859 0.6616 Uiso R . . 4 1 .
H443 H 0.4693 0.5122 1.4977 0.1859 0.6616 Uiso R . . 4 1 .
H2421 H 0.4472 0.5879 1.4630 0.1731 0.3384 Uiso R . . 4 2 .
H2422 H 0.4258 0.5601 1.4309 0.1731 0.3384 Uiso R . . 4 2 .
H2431 H 0.4790 0.5479 1.4993 0.1757 0.3384 Uiso R . . 4 2 .
H2432 H 0.4949 0.5521 1.4347 0.1757 0.3384 Uiso R . . 4 2 .
H2441 H 0.4772 0.4941 1.4677 0.1789 0.3384 Uiso R . . 4 2 .
H2442 H 0.4404 0.5062 1.4798 0.1789 0.3384 Uiso R . . 4 2 .
H2443 H 0.4563 0.5103 1.4151 0.1789 0.3384 Uiso R . . 4 2 .
H1051 H 0.5102 0.2994 1.0429 0.1150 1.0000 Uiso R . . . . .
H1061 H 0.5252 0.3235 1.1376 0.1172 1.0000 Uiso R . . . . .
H1101 H 0.5098 0.4017 1.1320 0.1208 1.0000 Uiso R . . . . .
H1111 H 0.4893 0.4557 1.1135 0.1307 1.0000 Uiso R . . . . .
H1121 H 0.5232 0.5021 1.1297 0.1262 1.0000 Uiso R . . . . .
H1161 H 0.5730 0.5781 1.1364 0.1225 1.0000 Uiso R . . . . .
H1171 H 0.5690 0.6072 1.0462 0.1303 1.0000 Uiso R . . . . .
H1221 H 0.5271 0.4994 0.9503 0.1187 1.0000 Uiso R . . . . .
H1231 H 0.4933 0.4524 0.9631 0.1142 1.0000 Uiso R . . . . .
H1241 H 0.5162 0.3988 0.9499 0.1055 1.0000 Uiso R . . . . .
H1301 H 0.6397 0.4010 1.1061 0.1279 0.7116 Uiso R . . 5 1 .
H1302 H 0.6293 0.3632 1.1069 0.1279 0.7116 Uiso R . . 5 1 .
H1311 H 0.6554 0.3918 1.0014 0.1351 0.7116 Uiso R . . 5 1 .
H1312 H 0.6534 0.3534 1.0160 0.1351 0.7116 Uiso R . . 5 1 .
H1321 H 0.7092 0.3740 1.0293 0.1421 0.7116 Uiso R . . 5 1 .
H1322 H 0.6974 0.4003 1.0776 0.1421 0.7116 Uiso R . . 5 1 .
H1323 H 0.6953 0.3619 1.0922 0.1421 0.7116 Uiso R . . 5 1 .
H3301 H 0.6423 0.3924 0.9982 0.1248 0.2884 Uiso R . . 5 2 .
H3302 H 0.6319 0.3566 1.0209 0.1248 0.2884 Uiso R . . 5 2 .
H3311 H 0.6600 0.4042 1.0940 0.1287 0.2884 Uiso R . . 5 2 .
H3312 H 0.6484 0.3691 1.1183 0.1287 0.2884 Uiso R . . 5 2 .
H3321 H 0.7050 0.3652 1.0995 0.1267 0.2884 Uiso R . . 5 2 .
H3322 H 0.7002 0.3743 1.0309 0.1267 0.2884 Uiso R . . 5 2 .
H3323 H 0.6886 0.3392 1.0551 0.1267 0.2884 Uiso R . . 5 2 .
H1341 H 0.6095 0.4537 1.2779 0.1489 0.5646 Uiso R . . 6 1 .
H1342 H 0.6081 0.4148 1.2683 0.1489 0.5646 Uiso R . . 6 1 .
H1351 H 0.6613 0.4264 1.3011 0.1571 0.5646 Uiso R . . 6 1 .
H1352 H 0.6649 0.4145 1.2337 0.1571 0.5646 Uiso R . . 6 1 .
H1361 H 0.6964 0.4648 1.2487 0.1623 0.5646 Uiso R . . 6 1 .
H1362 H 0.6636 0.4830 1.2698 0.1623 0.5646 Uiso R . . 6 1 .
H1363 H 0.6673 0.4710 1.2024 0.1623 0.5646 Uiso R . . 6 1 .
H3341 H 0.6051 0.4730 1.2573 0.1465 0.4354 Uiso R . . 6 2 .
H3342 H 0.5970 0.4364 1.2787 0.1465 0.4354 Uiso R . . 6 2 .
H3351 H 0.6476 0.4433 1.3204 0.1542 0.4354 Uiso R . . 6 2 .
H3352 H 0.6606 0.4625 1.2631 0.1542 0.4354 Uiso R . . 6 2 .
H3361 H 0.6821 0.4066 1.2659 0.1582 0.4354 Uiso R . . 6 2 .
H3362 H 0.6460 0.3910 1.2661 0.1582 0.4354 Uiso R . . 6 2 .
H3363 H 0.6590 0.4103 1.2088 0.1582 0.4354 Uiso R . . 6 2 .
H1381 H 0.6481 0.4856 1.1003 0.1262 0.5299 Uiso R . . 7 1 .
H1382 H 0.6456 0.4527 1.0619 0.1262 0.5299 Uiso R . . 7 1 .
H1391 H 0.6618 0.5147 1.0128 0.1357 0.5299 Uiso R . . 7 1 .
H1392 H 0.6585 0.4821 0.9735 0.1357 0.5299 Uiso R . . 7 1 .
H1401 H 0.7159 0.4917 0.9986 0.1405 0.5299 Uiso R . . 7 1 .
H1402 H 0.7076 0.4907 1.0682 0.1405 0.5299 Uiso R . . 7 1 .
H1403 H 0.7044 0.4580 1.0289 0.1405 0.5299 Uiso R . . 7 1 .
H3381 H 0.6493 0.4960 1.0081 0.1284 0.4701 Uiso R . . 7 2 .
H3382 H 0.6479 0.4575 1.0224 0.1284 0.4701 Uiso R . . 7 2 .
H3391 H 0.6593 0.5097 1.1091 0.1356 0.4701 Uiso R . . 7 2 .
H3392 H 0.6549 0.4718 1.1265 0.1356 0.4701 Uiso R . . 7 2 .
H3401 H 0.7133 0.4845 1.1214 0.1358 0.4701 Uiso R . . 7 2 .
H3402 H 0.7081 0.4961 1.0541 0.1358 0.4701 Uiso R . . 7 2 .
H3403 H 0.7037 0.4582 1.0714 0.1358 0.4701 Uiso R . . 7 2 .
H1421 H 0.6206 0.4567 0.8300 0.1199 0.5563 Uiso R . . 8 1 .
H1422 H 0.6179 0.4174 0.8303 0.1199 0.5563 Uiso R . . 8 1 .
H1431 H 0.6758 0.4561 0.8564 0.1258 0.5563 Uiso R . . 8 1 .
H1432 H 0.6736 0.4176 0.8705 0.1258 0.5563 Uiso R . . 8 1 .
H1441 H 0.6995 0.4256 0.7743 0.1332 0.5563 Uiso R . . 8 1 .
H1442 H 0.6678 0.4449 0.7507 0.1332 0.5563 Uiso R . . 8 1 .
H1443 H 0.6656 0.4064 0.7648 0.1332 0.5563 Uiso R . . 8 1 .
H3421 H 0.6243 0.4510 0.8234 0.1203 0.4437 Uiso R . . 8 2 .
H3422 H 0.6142 0.4140 0.8390 0.1203 0.4437 Uiso R . . 8 2 .
H3431 H 0.6665 0.3979 0.8704 0.1286 0.4437 Uiso R . . 8 2 .
H3432 H 0.6702 0.4157 0.8073 0.1286 0.4437 Uiso R . . 8 2 .
H3441 H 0.7111 0.4384 0.8759 0.1331 0.4437 Uiso R . . 8 2 .
H3442 H 0.6812 0.4477 0.9188 0.1331 0.4437 Uiso R . . 8 2 .
H3443 H 0.6849 0.4655 0.8557 0.1331 0.4437 Uiso R . . 8 2 .
H1181 H 0.5761 0.5777 0.9520 0.1283 1.0000 Uiso R . . . . .
H161 H 0.3927 0.7130 1.3606 0.1399 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3865(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.794(14) yes
C1 . C24 . 1.381(19) yes
C1 . C28 . 1.385(19) yes
S2 . C3 . 1.810(16) yes
C3 . C4 . 1.40(2) yes
C3 . C25 . 1.38(2) yes
C3 . Hg45 . 3.029(15) yes
C4 . C5 . 1.37(2) yes
C4 . Hg45 . 2.028(15) yes
C5 . C6 . 1.405(18) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.36(2) yes
C6 . H61 . 0.950 no
C7 . S8 . 1.803(16) yes
C7 . C25 . 1.36(2) yes
S8 . C9 . 1.84(2) yes
C9 . C10 . 1.39(3) yes
C9 . C26 . 1.43(3) yes
C10 . C11 . 1.35(3) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.29(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.41(3) yes
C12 . H121 . 0.950 no
C13 . S14 . 1.74(2) yes
C13 . C26 . 1.44(3) yes
S14 . C15 . 1.767(17) yes
C15 . C16 . 1.42(2) yes
C15 . C27 . 1.38(2) yes
C16 . C17 . 1.43(2) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.31(2) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.38(2) yes
C18 . H181 . 0.950 no
C19 . S20 . 1.771(18) yes
C19 . C27 . 1.40(2) yes
S20 . C21 . 1.783(16) yes
C21 . C22 . 1.41(2) yes
C21 . C28 . 1.38(2) yes
C22 . C23 . 1.33(2) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.39(2) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O29 . 1.421(17) yes
C26 . O33 . 1.37(2) yes
C27 . O37 . 1.327(19) yes
C28 . O41 . 1.355(17) yes
O29 . C30 . 1.460(5) yes
O29 . C230 . 1.462(5) yes
C30 . C31 . 1.504(5) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.540(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C230 . C231 . 1.505(5) yes
C230 . H2301 . 0.950 no
C230 . H2302 . 0.950 no
C231 . C232 . 1.541(5) yes
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C232 . H2323 . 0.950 no
O33 . C34 . 1.463(5) yes
O33 . C234 . 1.457(5) yes
C34 . C35 . 1.506(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.541(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C234 . C235 . 1.502(5) yes
C234 . H2341 . 0.950 no
C234 . H2342 . 0.950 no
C235 . C236 . 1.538(5) yes
C235 . H2351 . 0.950 no
C235 . H2352 . 0.950 no
C236 . H2361 . 0.950 no
C236 . H2362 . 0.950 no
C236 . H2363 . 0.950 no
O37 . C38 . 1.458(5) yes
O37 . C238 . 1.460(5) yes
C38 . C39 . 1.505(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.541(5) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C238 . C239 . 1.505(5) yes
C238 . H2381 . 0.950 no
C238 . H2382 . 0.950 no
C239 . C240 . 1.540(5) yes
C239 . H2391 . 0.950 no
C239 . H2392 . 0.950 no
C240 . H2401 . 0.950 no
C240 . H2402 . 0.950 no
C240 . H2403 . 0.950 no
O41 . C42 . 1.461(5) yes
O41 . C242 . 1.460(5) yes
C42 . C43 . 1.504(5) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.544(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C242 . C243 . 1.505(5) yes
C242 . H2421 . 0.950 no
C242 . H2422 . 0.950 no
C243 . C244 . 1.545(5) yes
C243 . H2431 . 0.950 no
C243 . H2432 . 0.950 no
C244 . H2441 . 0.950 no
C244 . H2442 . 0.950 no
C244 . H2443 . 0.950 no
Hg45 . Hg145 7_454 3.8371(8) yes
Hg45 . Cl146 2_667 3.147(3) yes
Hg45 . Cl46 . 2.339(3) yes
Cl46 . Hg145 2_667 3.278(4) yes
C101 . S102 . 1.783(12) yes
C101 . C124 . 1.393(18) yes
C101 . C128 . 1.393(17) yes
S102 . C103 . 1.770(12) yes
C103 . C104 . 1.402(18) yes
C103 . C125 . 1.406(17) yes
C104 . C105 . 1.399(18) yes
C104 . Hg145 . 2.041(13) yes
C105 . C106 . 1.400(18) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.404(19) yes
C106 . H1061 . 0.950 no
C107 . S108 . 1.757(12) yes
C107 . C125 . 1.392(18) yes
S108 . C109 . 1.773(15) yes
C109 . C110 . 1.43(2) yes
C109 . C126 . 1.350(18) yes
C110 . C111 . 1.36(2) yes
C110 . H1101 . 0.950 no
C111 . C112 . 1.36(2) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.41(2) yes
C112 . H1121 . 0.950 no
C113 . S114 . 1.780(14) yes
C113 . C126 . 1.372(19) yes
S114 . C115 . 1.762(15) yes
C115 . C116 . 1.377(19) yes
C115 . C127 . 1.420(19) yes
C116 . C117 . 1.35(2) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.42(2) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.39(2) yes
C118 . H1181 . 0.950 no
C119 . S120 . 1.776(15) yes
C119 . C127 . 1.37(2) yes
S120 . C121 . 1.807(13) yes
C121 . C122 . 1.352(18) yes
C121 . C128 . 1.370(18) yes
C122 . C123 . 1.349(18) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.363(18) yes
C123 . H1231 . 0.950 no
C124 . H1241 . 0.950 no
C125 . O129 . 1.365(15) yes
C126 . O133 . 1.368(16) yes
C127 . O137 . 1.380(15) yes
C128 . O141 . 1.400(16) yes
O129 . C130 . 1.455(5) yes
O129 . C330 . 1.461(5) yes
C130 . C131 . 1.503(5) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C131 . C132 . 1.539(5) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C132 . H1323 . 0.950 no
C330 . C331 . 1.506(5) yes
C330 . H3301 . 0.950 no
C330 . H3302 . 0.950 no
C331 . C332 . 1.540(5) yes
C331 . H3311 . 0.950 no
C331 . H3312 . 0.950 no
C332 . H3321 . 0.950 no
C332 . H3322 . 0.950 no
C332 . H3323 . 0.950 no
O133 . C134 . 1.460(5) yes
O133 . C334 . 1.461(5) yes
C134 . C135 . 1.504(5) yes
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C135 . C136 . 1.538(5) yes
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
C334 . C335 . 1.505(5) yes
C334 . H3341 . 0.950 no
C334 . H3342 . 0.950 no
C335 . C336 . 1.541(5) yes
C335 . H3351 . 0.950 no
C335 . H3352 . 0.950 no
C336 . H3361 . 0.950 no
C336 . H3362 . 0.950 no
C336 . H3363 . 0.950 no
O137 . C138 . 1.459(5) yes
O137 . C338 . 1.462(5) yes
C138 . C139 . 1.504(5) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.541(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C338 . C339 . 1.507(5) yes
C338 . H3381 . 0.950 no
C338 . H3382 . 0.950 no
C339 . C340 . 1.540(5) yes
C339 . H3391 . 0.950 no
C339 . H3392 . 0.950 no
C340 . H3401 . 0.950 no
C340 . H3402 . 0.950 no
C340 . H3403 . 0.950 no
O141 . C142 . 1.460(5) yes
O141 . C342 . 1.459(5) yes
C142 . C143 . 1.504(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.545(5) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C144 . H1443 . 0.950 no
C342 . C343 . 1.504(5) yes
C342 . H3421 . 0.950 no
C342 . H3422 . 0.950 no
C343 . C344 . 1.544(5) yes
C343 . H3431 . 0.950 no
C343 . H3432 . 0.950 no
C344 . H3441 . 0.950 no
C344 . H3442 . 0.950 no
C344 . H3443 . 0.950 no
Hg145 . Cl146 6_546 3.219(3) yes
Hg145 . Cl146 . 2.346(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 118.5(11) yes
S2 . C1 . C28 . 120.3(11) yes
C24 . C1 . C28 . 121.2(13) yes
C1 . S2 . C3 . 99.8(6) yes
S2 . C3 . C4 . 120.5(12) yes
S2 . C3 . C25 . 117.9(12) yes
C4 . C3 . C25 . 121.5(15) yes
S2 . C3 . Hg45 . 86.3(6) yes
C4 . C3 . Hg45 . 34.2(8) yes
C25 . C3 . Hg45 . 155.7(12) yes
C3 . C4 . C5 . 116.2(14) yes
C3 . C4 . Hg45 . 122.9(12) yes
C5 . C4 . Hg45 . 120.8(11) yes
C4 . C5 . C6 . 122.5(15) yes
C4 . C5 . H51 . 118.3 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C7 . 118.8(16) yes
C5 . C6 . H61 . 121.5 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . S8 . 119.9(15) yes
C6 . C7 . C25 . 120.6(14) yes
S8 . C7 . C25 . 119.3(14) yes
C7 . S8 . C9 . 99.2(8) yes
S8 . C9 . C10 . 118.7(20) yes
S8 . C9 . C26 . 115.9(19) yes
C10 . C9 . C26 . 125(2) yes
C9 . C10 . C11 . 115(2) yes
C9 . C10 . H101 . 121.0 no
C11 . C10 . H101 . 123.9 no
C10 . C11 . C12 . 123(3) yes
C10 . C11 . H111 . 118.0 no
C12 . C11 . H111 . 118.6 no
C11 . C12 . C13 . 125(3) yes
C11 . C12 . H121 . 118.5 no
C13 . C12 . H121 . 116.9 no
C12 . C13 . S14 . 123.4(18) yes
C12 . C13 . C26 . 116(2) yes
S14 . C13 . C26 . 120.6(19) yes
C13 . S14 . C15 . 100.4(9) yes
S14 . C15 . C16 . 117.8(17) yes
S14 . C15 . C27 . 123.1(14) yes
C16 . C15 . C27 . 119.1(16) yes
C15 . C16 . C17 . 117.5(18) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 123.1 no
C16 . C17 . C18 . 122.7(18) yes
C16 . C17 . H171 . 117.9 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 119.7(16) yes
C17 . C18 . H181 . 121.2 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . S20 . 121.4(14) yes
C18 . C19 . C27 . 121.2(17) yes
S20 . C19 . C27 . 117.4(15) yes
C19 . S20 . C21 . 100.7(8) yes
S20 . C21 . C22 . 120.0(13) yes
S20 . C21 . C28 . 121.6(13) yes
C22 . C21 . C28 . 118.4(15) yes
C21 . C22 . C23 . 122.0(15) yes
C21 . C22 . H221 . 117.9 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.1(15) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C1 . 118.7(15) yes
C23 . C24 . H241 . 121.0 no
C1 . C24 . H241 . 120.0 no
C3 . C25 . C7 . 120.3(14) yes
C3 . C25 . O29 . 118.7(16) yes
C7 . C25 . O29 . 121.0(14) yes
C13 . C26 . C9 . 115(2) yes
C13 . C26 . O33 . 121(2) yes
C9 . C26 . O33 . 124(2) yes
C19 . C27 . C15 . 119.7(16) yes
C19 . C27 . O37 . 122.8(19) yes
C15 . C27 . O37 . 117.5(16) yes
C1 . C28 . C21 . 119.3(13) yes
C1 . C28 . O41 . 122.3(13) yes
C21 . C28 . O41 . 118.3(14) yes
C25 . O29 . C30 . 115.4(12) yes
C25 . O29 . C230 . 110.2(12) yes
O29 . C30 . C31 . 109.0(9) yes
O29 . C30 . H301 . 109.5 no
C31 . C30 . H301 . 109.6 no
O29 . C30 . H302 . 109.9 no
C31 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 108.8(9) yes
C30 . C31 . H311 . 110.2 no
C32 . C31 . H311 . 112.8 no
C30 . C31 . H312 . 109.4 no
C32 . C31 . H312 . 106.0 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 110.0 no
C31 . C32 . H322 . 105.7 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 112.6 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
O29 . C230 . C231 . 110.1(9) yes
O29 . C230 . H2301 . 108.6 no
C231 . C230 . H2301 . 112.7 no
O29 . C230 . H2302 . 110.1 no
C231 . C230 . H2302 . 105.9 no
H2301 . C230 . H2302 . 109.5 no
C230 . C231 . C232 . 109.3(9) yes
C230 . C231 . H2311 . 109.6 no
C232 . C231 . H2311 . 113.9 no
C230 . C231 . H2312 . 113.1 no
C232 . C231 . H2312 . 101.4 no
H2311 . C231 . H2312 . 109.5 no
C231 . C232 . H2321 . 113.3 no
C231 . C232 . H2322 . 101.1 no
H2321 . C232 . H2322 . 109.5 no
C231 . C232 . H2323 . 113.6 no
H2321 . C232 . H2323 . 109.5 no
H2322 . C232 . H2323 . 109.5 no
C26 . O33 . C34 . 108.7(18) yes
C26 . O33 . C234 . 134.5(19) yes
O33 . C34 . C35 . 110.4(9) yes
O33 . C34 . H341 . 110.7 no
C35 . C34 . H341 . 112.7 no
O33 . C34 . H342 . 107.4 no
C35 . C34 . H342 . 105.9 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 109.6(9) yes
C34 . C35 . H351 . 107.1 no
C36 . C35 . H351 . 105.7 no
C34 . C35 . H352 . 108.0 no
C36 . C35 . H352 . 116.6 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 106.1 no
C35 . C36 . H362 . 116.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 105.6 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
O33 . C234 . C235 . 107.1(9) yes
O33 . C234 . H2341 . 110.9 no
C235 . C234 . H2341 . 115.4 no
O33 . C234 . H2342 . 108.3 no
C235 . C234 . H2342 . 105.2 no
H2341 . C234 . H2342 . 109.5 no
C234 . C235 . C236 . 108.6(9) yes
C234 . C235 . H2351 . 108.5 no
C236 . C235 . H2351 . 107.3 no
C234 . C235 . H2352 . 115.2 no
C236 . C235 . H2352 . 107.4 no
H2351 . C235 . H2352 . 109.5 no
C235 . C236 . H2361 . 114.0 no
C235 . C236 . H2362 . 107.2 no
H2361 . C236 . H2362 . 109.5 no
C235 . C236 . H2363 . 107.1 no
H2361 . C236 . H2363 . 109.5 no
H2362 . C236 . H2363 . 109.5 no
C27 . O37 . C38 . 114.8(12) yes
C27 . O37 . C238 . 120(3) yes
O37 . C38 . C39 . 108.1(9) yes
O37 . C38 . H381 . 107.1 no
C39 . C38 . H381 . 105.7 no
O37 . C38 . H382 . 111.3 no
C39 . C38 . H382 . 114.8 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 109.2(9) yes
C38 . C39 . H391 . 114.4 no
C40 . C39 . H391 . 109.3 no
C38 . C39 . H392 . 105.3 no
C40 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 110.2 no
C39 . C40 . H402 . 109.0 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.2 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O37 . C238 . C239 . 108.7(9) yes
O37 . C238 . H2381 . 111.8 no
C239 . C238 . H2381 . 99.5 no
O37 . C238 . H2382 . 108.1 no
C239 . C238 . H2382 . 119.1 no
H2381 . C238 . H2382 . 109.5 no
C238 . C239 . C240 . 109.4(10) yes
C238 . C239 . H2391 . 116.7 no
C240 . C239 . H2391 . 128.3 no
C238 . C239 . H2392 . 98.4 no
C240 . C239 . H2392 . 84.8 no
H2391 . C239 . H2392 . 109.5 no
C239 . C240 . H2401 . 111.8 no
C239 . C240 . H2402 . 84.7 no
H2401 . C240 . H2402 . 109.5 no
C239 . C240 . H2403 . 128.2 no
H2401 . C240 . H2403 . 109.5 no
H2402 . C240 . H2403 . 109.5 no
C28 . O41 . C42 . 122.6(16) yes
C28 . O41 . C242 . 121(2) yes
O41 . C42 . C43 . 110.0(8) yes
O41 . C42 . H421 . 117.6 no
C43 . C42 . H421 . 116.3 no
O41 . C42 . H422 . 101.8 no
C43 . C42 . H422 . 98.9 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 107.8(9) yes
C42 . C43 . H431 . 99.2 no
C44 . C43 . H431 . 108.8 no
C42 . C43 . H432 . 116.9 no
C44 . C43 . H432 . 113.5 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . H441 . 106.5 no
C43 . C44 . H442 . 113.3 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 108.6 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
O41 . C242 . C243 . 109.5(9) yes
O41 . C242 . H2421 . 89.5 no
C243 . C242 . H2421 . 101.7 no
O41 . C242 . H2422 . 128.1 no
C243 . C242 . H2422 . 112.8 no
H2421 . C242 . H2422 . 109.5 no
C242 . C243 . C244 . 109.0(10) yes
C242 . C243 . H2431 . 117.2 no
C244 . C243 . H2431 . 93.9 no
C242 . C243 . H2432 . 107.9 no
C244 . C243 . H2432 . 119.4 no
H2431 . C243 . H2432 . 109.5 no
C243 . C244 . H2441 . 114.2 no
C243 . C244 . H2442 . 119.1 no
H2441 . C244 . H2442 . 109.5 no
C243 . C244 . H2443 . 93.7 no
H2441 . C244 . H2443 . 109.5 no
H2442 . C244 . H2443 . 109.5 no
Hg145 7_454 Hg45 . Cl146 2_667 57.36(6) yes
Hg145 7_454 Hg45 . C3 . 130.9(3) yes
Cl146 2_667 Hg45 . C3 . 120.0(3) yes
Hg145 7_454 Hg45 . C4 . 116.7(4) yes
Cl146 2_667 Hg45 . C4 . 97.6(5) yes
C3 . Hg45 . C4 . 22.9(5) yes
Hg145 7_454 Hg45 . Cl46 . 61.26(9) yes
Cl146 2_667 Hg45 . Cl46 . 81.20(10) yes
C3 . Hg45 . Cl46 . 158.6(3) yes
C4 . Hg45 . Cl46 . 178.0(4) yes
Hg145 2_667 Cl46 . Hg45 . 95.85(11) yes
S102 . C101 . C124 . 120.7(10) yes
S102 . C101 . C128 . 121.7(11) yes
C124 . C101 . C128 . 117.6(12) yes
C101 . S102 . C103 . 97.8(6) yes
S102 . C103 . C104 . 120.3(10) yes
S102 . C103 . C125 . 119.7(10) yes
C104 . C103 . C125 . 119.9(11) yes
C103 . C104 . C105 . 118.8(12) yes
C103 . C104 . Hg145 . 117.0(9) yes
C105 . C104 . Hg145 . 123.9(10) yes
C104 . C105 . C106 . 120.4(13) yes
C104 . C105 . H1051 . 119.3 no
C106 . C105 . H1051 . 120.3 no
C105 . C106 . C107 . 121.2(12) yes
C105 . C106 . H1061 . 119.6 no
C107 . C106 . H1061 . 119.1 no
C106 . C107 . S108 . 120.3(10) yes
C106 . C107 . C125 . 117.8(11) yes
S108 . C107 . C125 . 121.9(10) yes
C107 . S108 . C109 . 98.9(6) yes
S108 . C109 . C110 . 118.0(11) yes
S108 . C109 . C126 . 123.4(13) yes
C110 . C109 . C126 . 118.6(14) yes
C109 . C110 . C111 . 120.0(14) yes
C109 . C110 . H1101 . 119.8 no
C111 . C110 . H1101 . 120.2 no
C110 . C111 . C112 . 120.4(15) yes
C110 . C111 . H1111 . 119.9 no
C112 . C111 . H1111 . 119.7 no
C111 . C112 . C113 . 120.5(14) yes
C111 . C112 . H1121 . 119.6 no
C113 . C112 . H1121 . 120.0 no
C112 . C113 . S114 . 119.7(11) yes
C112 . C113 . C126 . 118.6(13) yes
S114 . C113 . C126 . 121.7(12) yes
C113 . S114 . C115 . 101.2(6) yes
S114 . C115 . C116 . 119.8(11) yes
S114 . C115 . C127 . 121.7(11) yes
C116 . C115 . C127 . 118.5(14) yes
C115 . C116 . C117 . 122.6(15) yes
C115 . C116 . H1161 . 118.8 no
C117 . C116 . H1161 . 118.6 no
C116 . C117 . C118 . 118.8(14) yes
C116 . C117 . H1171 . 120.4 no
C118 . C117 . H1171 . 120.7 no
C117 . C118 . C119 . 120.2(15) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 120.3 no
C118 . C119 . S120 . 119.4(13) yes
C118 . C119 . C127 . 119.4(14) yes
S120 . C119 . C127 . 121.2(11) yes
C119 . S120 . C121 . 100.0(6) yes
S120 . C121 . C122 . 121.6(10) yes
S120 . C121 . C128 . 118.0(10) yes
C122 . C121 . C128 . 120.5(12) yes
C121 . C122 . C123 . 121.2(13) yes
C121 . C122 . H1221 . 118.9 no
C123 . C122 . H1221 . 119.9 no
C122 . C123 . C124 . 119.6(13) yes
C122 . C123 . H1231 . 120.2 no
C124 . C123 . H1231 . 120.2 no
C101 . C124 . C123 . 121.1(12) yes
C101 . C124 . H1241 . 118.7 no
C123 . C124 . H1241 . 120.1 no
C103 . C125 . C107 . 121.7(12) yes
C103 . C125 . O129 . 119.0(11) yes
C107 . C125 . O129 . 119.3(11) yes
C113 . C126 . C109 . 121.9(14) yes
C113 . C126 . O133 . 118.8(12) yes
C109 . C126 . O133 . 118.8(13) yes
C115 . C127 . C119 . 120.2(12) yes
C115 . C127 . O137 . 118.3(15) yes
C119 . C127 . O137 . 121.4(14) yes
C101 . C128 . C121 . 119.9(13) yes
C101 . C128 . O141 . 117.5(13) yes
C121 . C128 . O141 . 122.2(11) yes
C125 . O129 . C130 . 116.9(12) yes
C125 . O129 . C330 . 114(2) yes
O129 . C130 . C131 . 108.4(8) yes
O129 . C130 . H1301 . 109.7 no
C131 . C130 . H1301 . 109.2 no
O129 . C130 . H1302 . 111.1 no
C131 . C130 . H1302 . 108.9 no
H1301 . C130 . H1302 . 109.5 no
C130 . C131 . C132 . 108.4(8) yes
C130 . C131 . H1311 . 108.3 no
C132 . C131 . H1311 . 108.1 no
C130 . C131 . H1312 . 109.4 no
C132 . C131 . H1312 . 113.0 no
H1311 . C131 . H1312 . 109.5 no
C131 . C132 . H1321 . 107.5 no
C131 . C132 . H1322 . 112.9 no
H1321 . C132 . H1322 . 109.5 no
C131 . C132 . H1323 . 108.0 no
H1321 . C132 . H1323 . 109.5 no
H1322 . C132 . H1323 . 109.5 no
O129 . C330 . C331 . 109.7(9) yes
O129 . C330 . H3301 . 113.9 no
C331 . C330 . H3301 . 109.5 no
O129 . C330 . H3302 . 109.4 no
C331 . C330 . H3302 . 104.4 no
H3301 . C330 . H3302 . 109.5 no
C330 . C331 . C332 . 108.7(10) yes
C330 . C331 . H3311 . 104.4 no
C332 . C331 . H3311 . 116.4 no
C330 . C331 . H3312 . 109.1 no
C332 . C331 . H3312 . 108.7 no
H3311 . C331 . H3312 . 109.5 no
C331 . C332 . H3321 . 103.1 no
C331 . C332 . H3322 . 108.7 no
H3321 . C332 . H3322 . 109.5 no
C331 . C332 . H3323 . 116.4 no
H3321 . C332 . H3323 . 109.5 no
H3322 . C332 . H3323 . 109.5 no
C126 . O133 . C134 . 120.3(13) yes
C126 . O133 . C334 . 106.7(13) yes
O133 . C134 . C135 . 108.3(9) yes
O133 . C134 . H1341 . 109.7 no
C135 . C134 . H1341 . 113.2 no
O133 . C134 . H1342 . 107.8 no
C135 . C134 . H1342 . 108.3 no
H1341 . C134 . H1342 . 109.5 no
C134 . C135 . C136 . 108.7(9) yes
C134 . C135 . H1351 . 107.8 no
C136 . C135 . H1351 . 108.1 no
C134 . C135 . H1352 . 113.0 no
C136 . C135 . H1352 . 109.6 no
H1351 . C135 . H1352 . 109.5 no
C135 . C136 . H1361 . 110.9 no
C135 . C136 . H1362 . 109.5 no
H1361 . C136 . H1362 . 109.5 no
C135 . C136 . H1363 . 108.0 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
O133 . C334 . C335 . 109.0(9) yes
O133 . C334 . H3341 . 108.2 no
C335 . C334 . H3341 . 112.6 no
O133 . C334 . H3342 . 110.1 no
C335 . C334 . H3342 . 107.5 no
H3341 . C334 . H3342 . 109.5 no
C334 . C335 . C336 . 108.4(9) yes
C334 . C335 . H3351 . 110.0 no
C336 . C335 . H3351 . 108.5 no
C334 . C335 . H3352 . 107.0 no
C336 . C335 . H3352 . 113.5 no
H3351 . C335 . H3352 . 109.5 no
C335 . C336 . H3361 . 106.9 no
C335 . C336 . H3362 . 113.2 no
H3361 . C336 . H3362 . 109.5 no
C335 . C336 . H3363 . 108.2 no
H3361 . C336 . H3363 . 109.5 no
H3362 . C336 . H3363 . 109.5 no
C127 . O137 . C138 . 119.5(16) yes
C127 . O137 . C338 . 114.0(19) yes
O137 . C138 . C139 . 110.7(9) yes
O137 . C138 . H1381 . 110.6 no
C139 . C138 . H1381 . 109.9 no
O137 . C138 . H1382 . 109.2 no
C139 . C138 . H1382 . 106.9 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 108.1(9) yes
C138 . C139 . H1391 . 107.4 no
C140 . C139 . H1391 . 109.8 no
C138 . C139 . H1392 . 110.3 no
C140 . C139 . H1392 . 111.6 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 107.7 no
C139 . C140 . H1402 . 111.3 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 109.4 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
O137 . C338 . C339 . 110.8(9) yes
O137 . C338 . H3381 . 106.8 no
C339 . C338 . H3381 . 107.5 no
O137 . C338 . H3382 . 110.4 no
C339 . C338 . H3382 . 111.7 no
H3381 . C338 . H3382 . 109.5 no
C338 . C339 . C340 . 110.0(9) yes
C338 . C339 . H3391 . 112.1 no
C340 . C339 . H3391 . 108.9 no
C338 . C339 . H3392 . 108.0 no
C340 . C339 . H3392 . 108.3 no
H3391 . C339 . H3392 . 109.5 no
C339 . C340 . H3401 . 111.5 no
C339 . C340 . H3402 . 108.1 no
H3401 . C340 . H3402 . 109.5 no
C339 . C340 . H3403 . 108.8 no
H3401 . C340 . H3403 . 109.5 no
H3402 . C340 . H3403 . 109.5 no
C128 . O141 . C142 . 113.1(10) yes
C128 . O141 . C342 . 113.9(12) yes
O141 . C142 . C143 . 109.2(8) yes
O141 . C142 . H1421 . 108.2 no
C143 . C142 . H1421 . 107.4 no
O141 . C142 . H1422 . 111.7 no
C143 . C142 . H1422 . 110.8 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 109.1(9) yes
C142 . C143 . H1431 . 110.9 no
C144 . C143 . H1431 . 109.9 no
C142 . C143 . H1432 . 107.1 no
C144 . C143 . H1432 . 110.4 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . H1441 . 108.4 no
C143 . C144 . H1442 . 110.3 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 109.8 no
H1441 . C144 . H1443 . 109.5 no
H1442 . C144 . H1443 . 109.5 no
O141 . C342 . C343 . 108.6(9) yes
O141 . C342 . H3421 . 115.5 no
C343 . C342 . H3421 . 114.2 no
O141 . C342 . H3422 . 103.5 no
C343 . C342 . H3422 . 104.4 no
H3421 . C342 . H3422 . 109.5 no
C342 . C343 . C344 . 109.0(10) yes
C342 . C343 . H3431 . 114.6 no
C344 . C343 . H3431 . 107.4 no
C342 . C343 . H3432 . 109.2 no
C344 . C343 . H3432 . 106.9 no
H3431 . C343 . H3432 . 109.5 no
C343 . C344 . H3441 . 114.2 no
C343 . C344 . H3442 . 106.9 no
H3441 . C344 . H3442 . 109.5 no
C343 . C344 . H3443 . 107.3 no
H3441 . C344 . H3443 . 109.5 no
H3442 . C344 . H3443 . 109.5 no
Hg45 15_544 Hg145 . Cl146 6_546 104.56(5) yes
Hg45 15_544 Hg145 . Cl46 2_667 165.45(6) yes
Cl146 6_546 Hg145 . Cl46 2_667 76.71(9) yes
Hg45 15_544 Hg145 . C104 . 59.6(4) yes
Cl146 6_546 Hg145 . C104 . 96.9(4) yes
Cl46 2_667 Hg145 . C104 . 105.8(4) yes
Hg45 15_544 Hg145 . Cl146 . 116.16(7) yes
Cl146 6_546 Hg145 . Cl146 . 87.99(11) yes
Cl46 2_667 Hg145 . Cl146 . 78.26(9) yes
C104 . Hg145 . Cl146 . 174.2(4) yes
Hg45 2_667 Cl146 . Hg145 16_456 170.12(10) yes
Hg45 2_667 Cl146 . Hg145 . 99.25(10) yes
Hg145 16_456 Cl146 . Hg145 . 90.42(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C234 . H2342 . C42 . 156.6(6) 0.950 2.324 3.22(3) yes
C234 . H2342 . C242 . 147.5(12) 0.950 2.338 3.18(3) yes
C239 . H382 . C27 . 138(3) 0.884 2.533 3.24(3) yes
C239 . H2392 . C144 2_667 137.2(14) 0.950 2.340 3.10(3) yes
C42 . H421 . C234 . 125.6(8) 0.950 2.572 3.22(3) yes
C243 . H422 . C28 . 125(3) 0.870 2.450 3.03(3) yes
C42 . H2421 . C234 . 154(4) 0.986 2.302 3.22(3) yes
C242 . H2421 . C234 . 153.5(14) 0.950 2.302 3.18(3) yes
C134 . H1342 . C236 2_668 143.7(13) 0.950 2.299 3.12(3) yes
C136 . H1363 . C339 . 171.4(7) 0.950 2.420 3.36(3) yes
C334 . H3342 . C236 2_668 152.5(11) 0.950 2.540 3.41(3) yes
C139 . H1391 . C144 7_454 157.5(8) 0.950 2.456 3.35(3) yes
C339 . H3391 . C344 7_454 138.2(9) 0.950 2.530 3.30(3) yes
C339 . H3392 . O133 . 154.7(5) 0.950 2.596 3.48(3) yes
C144 . H1441 . C139 15_544 173.2(8) 0.950 2.409 3.35(3) yes
C144 . H3432 . C343 . 140(2) 0.831 0.950 1.67(3) yes
C344 . H3441 . C339 15_544 162.0(9) 0.950 2.382 3.30(3) yes
C344 . H3441 . C340 15_544 147.2(11) 0.950 2.505 3.34(3) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   ( 230,X'S) H   (2301,X'S) H   (2302,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2322,X'S) H   (2323,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2342,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) H   (2363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   ( 238,X'S) H   (2381,X'S) H   (2382,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) H   (2403,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   ( 242,X'S) H   (2421,X'S) H   (2422,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) H   (2432,X'S) 
RIDE C   ( 244,X'S) H   (2441,X'S) H   (2442,X'S) H   (2443,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 330,X'S) H   (3301,X'S) H   (3302,X'S) 
RIDE C   ( 331,X'S) H   (3311,X'S) H   (3312,X'S) 
RIDE C   ( 332,X'S) H   (3321,X'S) H   (3322,X'S) H   (3323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 334,X'S) H   (3341,X'S) H   (3342,X'S) 
RIDE C   ( 335,X'S) H   (3351,X'S) H   (3352,X'S) 
RIDE C   ( 336,X'S) H   (3361,X'S) H   (3362,X'S) H   (3363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE C   ( 338,X'S) H   (3381,X'S) H   (3382,X'S) 
RIDE C   ( 339,X'S) H   (3391,X'S) H   (3392,X'S) 
RIDE C   ( 340,X'S) H   (3401,X'S) H   (3402,X'S) H   (3403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
RIDE C   ( 342,X'S) H   (3421,X'S) H   (3422,X'S) 
RIDE C   ( 343,X'S) H   (3431,X'S) H   (3432,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) H   (3443,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.505000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.540000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.460000 , 0.005000 = O(29) TO C(230) 
DISTANCE 1.505000 , 0.005000 = C(230) TO C(231) 
DISTANCE 1.540000 , 0.005000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(230) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(231) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(232) 
DISTANCE 1.460000 , 0.005000 = O(33) TO C(34) 
DISTANCE 1.505000 , 0.005000 = C(34) TO C(35) 
DISTANCE 1.540000 , 0.005000 = C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(34) TO C(35) 
ANGLE 109.000000 , 1.000000 = C(34) TO C(35) TO C(36) 
DISTANCE 1.460000 , 0.005000 = O(33) TO C(234) 
DISTANCE 1.505000 , 0.005000 = C(234) TO C(235) 
DISTANCE 1.540000 , 0.005000 = C(235) TO C(236) 
ANGLE 109.000000 , 1.000000 = O(33) TO C(234) TO C(235) 
ANGLE 109.000000 , 1.000000 = C(234) TO C(235) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(34) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(35) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(234) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(235) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(236) 
DISTANCE 1.460000 , 0.005000 = O(37) TO C(38) 
DISTANCE 1.505000 , 0.005000 = C(38) TO C(39) 
DISTANCE 1.540000 , 0.005000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
DISTANCE 1.460000 , 0.005000 = O(37) TO C(238) 
DISTANCE 1.505000 , 0.005000 = C(238) TO C(239) 
DISTANCE 1.540000 , 0.005000 = C(239) TO C(240) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(238) TO C(239) 
ANGLE 109.000000 , 1.000000 = C(238) TO C(239) TO C(240) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(38) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(39) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(40) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(238) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(239) 
U(IJ)'S  0.0, 0.010000 = O(37) TO C(240) 
DISTANCE 1.460000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.505000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.544000 , 0.005000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.460000 , 0.005000 = O(41) TO C(242) 
DISTANCE 1.505000 , 0.005000 = C(242) TO C(243) 
DISTANCE 1.544000 , 0.005000 = C(243) TO C(244) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(242) TO C(243) 
ANGLE 109.000000 , 1.000000 = C(242) TO C(243) TO C(244) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(44) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(242) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(243) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(244) 
DISTANCE 1.460000 , 0.005000 = O(129) TO C(130) 
DISTANCE 1.505000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.540000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
DISTANCE 1.460000 , 0.005000 = O(129) TO C(330) 
DISTANCE 1.505000 , 0.005000 = C(330) TO C(331) 
DISTANCE 1.540000 , 0.005000 = C(331) TO C(332) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(330) TO C(331) 
ANGLE 109.000000 , 1.000000 = C(330) TO C(331) TO C(332) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(131) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(330) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(331) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(332) 
DISTANCE 1.460000 , 0.005000 = O(133) TO C(134) 
DISTANCE 1.505000 , 0.005000 = C(134) TO C(135) 
DISTANCE 1.540000 , 0.005000 = C(135) TO C(136) 
ANGLE 109.000000 , 1.000000 = O(133) TO C(134) TO C(135) 
ANGLE 109.000000 , 1.000000 = C(134) TO C(135) TO C(136) 
DISTANCE 1.460000 , 0.005000 = O(133) TO C(334) 
DISTANCE 1.505000 , 0.005000 = C(334) TO C(335) 
DISTANCE 1.540000 , 0.005000 = C(335) TO C(336) 
ANGLE 109.000000 , 1.000000 = O(133) TO C(334) TO C(335) 
ANGLE 109.000000 , 1.000000 = C(334) TO C(335) TO C(336) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(134) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(135) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(136) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(334) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(335) 
U(IJ)'S  0.0, 0.010000 = O(133) TO C(336) 
DISTANCE 1.460000 , 0.005000 = O(137) TO C(138) 
DISTANCE 1.505000 , 0.005000 = C(138) TO C(139) 
DISTANCE 1.540000 , 0.005000 = C(139) TO C(140) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
DISTANCE 1.460000 , 0.005000 = O(137) TO C(338) 
DISTANCE 1.505000 , 0.005000 = C(338) TO C(339) 
DISTANCE 1.540000 , 0.005000 = C(339) TO C(340) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(338) TO C(339) 
ANGLE 109.000000 , 1.000000 = C(338) TO C(339) TO C(340) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(138) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(139) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(140) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(338) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(339) 
U(IJ)'S  0.0, 0.010000 = O(137) TO C(340) 
DISTANCE 1.460000 , 0.005000 = O(141) TO C(142) 
DISTANCE 1.505000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.544000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
DISTANCE 1.460000 , 0.005000 = O(141) TO C(342) 
DISTANCE 1.505000 , 0.005000 = C(342) TO C(343) 
DISTANCE 1.544000 , 0.005000 = C(343) TO C(344) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(342) TO C(343) 
ANGLE 109.000000 , 1.000000 = C(342) TO C(343) TO C(344) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(142) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(143) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(342) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(343) 
U(IJ)'S  0.0, 0.010000 = O(141) TO C(344) 
U(IJ)'S  0.0, 0.010000 = C(11) TO C(13) 
U(IJ)'S  0.0, 0.010000 = C(10) TO C(26) 
U(IJ)'S  0.0, 0.010000 = C(7) TO C(9) 
U(IJ)'S  0.0, 0.010000 = C(7) TO C(13) 
END                                                                             
;
_database_code_depnum_ccdc_archive 'CCDC 987601'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   18.1361(9)
_cell_length_b                   11.0596(5)
_cell_length_c                   20.1127(9)
_cell_angle_alpha                90
_cell_angle_beta                 115.888(6)
_cell_angle_gamma                90
_cell_volume                     3629.3(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1 '
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C36 H39 Cl1 Hg1 O4 S4'
_chemical_formula_moiety         'C36 H39 Cl1 Hg1 O4 S4'
_chemical_compound_source        ?
_chemical_formula_weight         900.01


_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    180

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.360

_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792.000
_exptl_absorpt_coefficient_mu    10.735

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_T_max  0.14
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            14943
_reflns_number_total             7289
_diffrn_reflns_av_R_equivalents  0.084


_diffrn_reflns_theta_min         4.686
_diffrn_reflns_theta_max         75.984
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        68.385
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -22
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.71
_oxford_diffrn_Wilson_scale      0.83

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.48
_refine_diff_density_max         2.47


_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     64
_refine_ls_number_parameters     461
_oxford_refine_ls_R_factor_ref   0.1200
_refine_ls_wR_factor_ref         0.3006
_refine_ls_goodness_of_fit_ref   0.9890
_refine_ls_shift/su_max          0.0094938
_refine_ls_shift/su_mean         0.0005521


_oxford_reflns_number_all        7279
_refine_ls_R_factor_all          0.1200
_refine_ls_wR_factor_all         0.3006

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5978
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_gt          0.2934

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.375E+04 0.614E+04 0.382E+04 0.167E+04 421. 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 1.1389(11) 0.9290(15) 1.3285(9) 0.0386 1.0000 Uani . . . . . .
S2 S 1.0463(2) 0.9886(4) 1.2597(2) 0.0444 1.0000 Uani . . . . . .
C3 C 1.0668(9) 1.0508(15) 1.1883(8) 0.0344 1.0000 Uani . . . . . .
C4 C 1.0312(10) 1.1638(15) 1.1628(9) 0.0397 1.0000 Uani . . . . . .
C5 C 1.0364(10) 1.2179(19) 1.1011(9) 0.0468 1.0000 Uani . . . . . .
C6 C 1.0760(10) 1.1556(15) 1.0648(8) 0.0365 1.0000 Uani . . . . . .
C7 C 1.1103(9) 1.0412(16) 1.0915(8) 0.0372 1.0000 Uani . . . . . .
S8 S 1.1474(3) 0.9673(4) 1.0344(2) 0.0434 1.0000 Uani . . . . . .
C9 C 1.2435(10) 0.9011(14) 1.0930(8) 0.0353 1.0000 Uani . . . . . .
C10 C 1.2544(12) 0.7815(15) 1.0723(10) 0.0440 1.0000 Uani . . . . . .
C11 C 1.3272(15) 0.7283(18) 1.1068(14) 0.0640 1.0000 Uani . . . . . .
C12 C 1.3937(11) 0.7864(16) 1.1657(11) 0.0438 1.0000 Uani . . . . . .
C13 C 1.3782(12) 0.9039(16) 1.1849(9) 0.0474 1.0000 Uani . . . . . .
S14 S 1.4714(3) 0.9813(5) 1.2482(2) 0.0518 1.0000 Uani . . . . . .
C15 C 1.4471(10) 1.066(2) 1.3122(9) 0.0499 1.0000 Uani . . . . . .
C16 C 1.4789(12) 1.1788(17) 1.3277(11) 0.0533 1.0000 Uani . . . . . .
C17 C 1.4724(12) 1.248(2) 1.3826(11) 0.0580 1.0000 Uani . . . . . .
C18 C 1.4341(12) 1.1964(17) 1.4234(10) 0.0530 1.0000 Uani . . . . . .
C19 C 1.4038(10) 1.0843(19) 1.4070(9) 0.0443 1.0000 Uani . . . . . .
S20 S 1.3708(3) 1.0205(5) 1.4716(2) 0.0477 1.0000 Uani . . . . . .
C21 C 1.2784(11) 0.9397(15) 1.4198(8) 0.0381 1.0000 Uani . . . . . .
C22 C 1.2729(13) 0.8261(15) 1.4460(9) 0.0467 1.0000 Uani . . . . . .
C23 C 1.2003(16) 0.762(2) 1.4146(11) 0.0654 1.0000 Uani . . . . . .
C24 C 1.1344(14) 0.8129(17) 1.3562(10) 0.0543 1.0000 Uani . . . . . .
C25 C 1.1085(9) 0.9897(17) 1.1547(9) 0.0389 1.0000 Uani . . . . . .
C26 C 1.3071(10) 0.9631(16) 1.1500(8) 0.0361 1.0000 Uani . . . . . .
C27 C 1.4085(10) 1.0128(18) 1.3510(8) 0.0449 1.0000 Uani . . . . . .
C28 C 1.2111(10) 0.9904(14) 1.3600(8) 0.0357 1.0000 Uani . . . . . .
O29 O 1.1431(9) 0.8870(11) 1.1808(7) 0.0575 1.0000 Uani D U . . . .
C30 C 1.1073(16) 0.7694(13) 1.158(2) 0.0593 0.4973 Uani D U . 1 1 .
C31 C 1.1709(17) 0.6751(16) 1.2023(16) 0.0541 0.4973 Uani D U . 1 1 .
C32 C 1.137(2) 0.5485(16) 1.174(2) 0.0569 0.4973 Uani D U . 1 1 .
O33 O 1.2923(7) 1.0717(9) 1.1722(5) 0.0323 1.0000 Uani . . . . . .
C34 C 1.3058(13) 1.1762(14) 1.1330(9) 0.0436 1.0000 Uani . . . . . .
C35 C 1.2895(12) 1.2893(18) 1.1687(12) 0.0545 1.0000 Uani . . . . . .
C36 C 1.3076(16) 1.4014(15) 1.1344(15) 0.0680 1.0000 Uani . . . . . .
O37 O 1.3780(7) 0.9012(12) 1.3359(6) 0.0439 1.0000 Uani . . . . . .
C38 C 1.4300(16) 0.803(2) 1.3813(13) 0.0672 1.0000 Uani . U . . . .
C39 C 1.3909(18) 0.692(2) 1.3512(15) 0.0826 1.0000 Uani . U . . . .
C40 C 1.4345(19) 0.578(3) 1.4002(17) 0.0907 1.0000 Uani . U . . . .
O41 O 1.2167(7) 1.0998(9) 1.3315(5) 0.0335 1.0000 Uani . . . . . .
C42 C 1.2054(11) 1.2018(13) 1.3704(8) 0.0385 1.0000 Uani . . . . . .
C43 C 1.2130(14) 1.3151(16) 1.3303(10) 0.0515 1.0000 Uani . . . . . .
C44 C 1.2050(16) 1.4264(18) 1.3698(12) 0.0638 1.0000 Uani . . . . . .
Hg45 Hg 0.97853(5) 1.37762(7) 1.06202(4) 0.0445 0.9115 Uani . . . 2 1 .
Cl46 Cl 0.9084(4) 1.5573(5) 1.0173(3) 0.0622 0.9115 Uani . U . 2 1 .
Hg47 Hg 1.5235(8) 1.3850(10) 1.4335(7) 0.0722 0.0885 Uani . . . 2 2 .
Cl48 Cl 1.591(4) 1.573(6) 1.483(3) 0.0655 0.0885 Uani . U . 2 2 .
C130 C 1.096(2) 0.7858(17) 1.1381(14) 0.0576 0.5027 Uani D U . 1 2 .
C131 C 1.112(2) 0.6725(17) 1.186(2) 0.0692 0.5027 Uani D U . 1 2 .
C132 C 1.182(3) 0.598(3) 1.181(2) 0.0619 0.5027 Uani D U . 1 2 .
H51 H 1.0799 1.1912 1.0235 0.0444 1.0000 Uiso R . . . . .
H121 H 1.3612 1.1764 1.1403 0.0535 1.0000 Uiso R . . . . .
H122 H 1.2705 1.1719 1.0817 0.0535 1.0000 Uiso R . . . . .
H131 H 1.3235 1.2906 1.2204 0.0672 1.0000 Uiso R . . . . .
H132 H 1.2336 1.2890 1.1599 0.0672 1.0000 Uiso R . . . . .
H141 H 1.2964 1.4722 1.1552 0.0815 1.0000 Uiso R . . . . .
H142 H 1.3635 1.4016 1.1432 0.0815 1.0000 Uiso R . . . . .
H143 H 1.2737 1.4000 1.0827 0.0815 1.0000 Uiso R . . . . .
H201 H 1.4379 0.8122 1.4309 0.0673 1.0000 Uiso R . . . . .
H202 H 1.4815 0.8061 1.3796 0.0673 1.0000 Uiso R . . . . .
H211 H 1.3365 0.6973 1.3463 0.1067 1.0000 Uiso R . . . . .
H212 H 1.3897 0.6816 1.3039 0.1067 1.0000 Uiso R . . . . .
H281 H 1.2456 1.2024 1.4204 0.0470 1.0000 Uiso R . . . . .
H282 H 1.1523 1.1992 1.3689 0.0470 1.0000 Uiso R . . . . .
H291 H 1.2649 1.3141 1.3295 0.0631 1.0000 Uiso R . . . . .
H292 H 1.1709 1.3154 1.2810 0.0631 1.0000 Uiso R . . . . .
H301 H 1.2104 1.4960 1.3447 0.0783 1.0000 Uiso R . . . . .
H302 H 1.2470 1.4263 1.4191 0.0783 1.0000 Uiso R . . . . .
H303 H 1.1530 1.4275 1.3706 0.0783 1.0000 Uiso R . . . . .
H371 H 1.0042 1.2060 1.1870 0.0502 1.0000 Uiso R . . . . .
H391 H 1.0841 0.7701 1.3333 0.0615 1.0000 Uiso R . . . . .
H401 H 1.1955 0.6846 1.4328 0.0759 1.0000 Uiso R . . . . .
H411 H 1.3195 0.7906 1.4849 0.0618 1.0000 Uiso R . . . . .
H441 H 1.5054 1.2120 1.3003 0.0634 1.0000 Uiso R . . . . .
H451 H 1.4448 0.7469 1.1922 0.0552 1.0000 Uiso R . . . . .
H461 H 1.3350 0.6496 1.0920 0.0704 1.0000 Uiso R . . . . .
H471 H 1.2104 0.7393 1.0345 0.0613 1.0000 Uiso R . . . . .
H1011 H 1.0569 0.7589 1.1606 0.0727 0.4973 Uiso R . . 1 1 .
H1012 H 1.0983 0.7612 1.1075 0.0727 0.4973 Uiso R . . 1 1 .
H1021 H 1.1805 0.6843 1.2524 0.0615 0.4973 Uiso R . . 1 1 .
H1022 H 1.2210 0.6849 1.1985 0.0615 0.4973 Uiso R . . 1 1 .
H1031 H 1.1745 0.4888 1.2028 0.0706 0.4973 Uiso R . . 1 1 .
H1032 H 1.0864 0.5390 1.1773 0.0706 0.4973 Uiso R . . 1 1 .
H1033 H 1.1269 0.5396 1.1234 0.0706 0.4973 Uiso R . . 1 1 .
H2011 H 1.0407 0.8089 1.1255 0.0705 0.5027 Uiso R . . 1 2 .
H2012 H 1.1023 0.7737 1.0943 0.0705 0.5027 Uiso R . . 1 2 .
H2021 H 1.1188 0.6881 1.2346 0.0772 0.5027 Uiso R . . 1 2 .
H2022 H 1.0684 0.6173 1.1622 0.0772 0.5027 Uiso R . . 1 2 .
H2031 H 1.1932 0.5250 1.2080 0.0654 0.5027 Uiso R . . 1 2 .
H2032 H 1.2255 0.6536 1.2046 0.0654 0.5027 Uiso R . . 1 2 .
H2033 H 1.1751 0.5829 1.1322 0.0654 0.5027 Uiso R . . 1 2 .
H221 H 1.4039 0.5081 1.3765 0.1293 1.0000 Uiso R . . . . .
H222 H 1.4356 0.5862 1.4477 0.1293 1.0000 Uiso R . . . . .
H223 H 1.4889 0.5706 1.4053 0.1293 1.0000 Uiso R . . . . .
H421 H 1.4279 1.2432 1.4603 0.0657 1.0000 Uiso R . . . . .
H431 H 1.4949 1.3275 1.3938 0.0775 0.9115 Uiso R . . 2 1 .
H41 H 1.0118 1.2942 1.0832 0.0655 0.0885 Uiso R . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.439(15)

loop_
_oxford_twin_element_scale_factors
0.795(4)
0.205(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.773(18) yes
C1 . C24 . 1.42(2) yes
C1 . C28 . 1.36(2) yes
S2 . C3 . 1.771(14) yes
C3 . C4 . 1.40(2) yes
C3 . C25 . 1.39(2) yes
C4 . C5 . 1.42(2) yes
C4 . H371 . 0.950 no
C5 . C6 . 1.41(2) yes
C5 . Hg45 . 2.030(19) yes
C5 . C6 . 1.41(2) yes
C5 . H41 . 0.950 no
C6 . C7 . 1.41(2) yes
C6 . H51 . 0.950 no
C7 . S8 . 1.764(17) yes
C7 . C25 . 1.41(2) yes
S8 . C9 . 1.781(18) yes
C9 . C10 . 1.43(2) yes
C9 . C26 . 1.40(2) yes
C10 . C11 . 1.33(3) yes
C10 . H471 . 0.950 no
C11 . C12 . 1.42(3) yes
C11 . H461 . 0.950 no
C12 . C13 . 1.42(2) yes
C12 . H451 . 0.950 no
C13 . S14 . 1.83(2) yes
C13 . C26 . 1.34(2) yes
S14 . C15 . 1.79(2) yes
C15 . C16 . 1.36(3) yes
C15 . C27 . 1.39(3) yes
C16 . C17 . 1.39(3) yes
C16 . H441 . 0.950 no
C17 . C18 . 1.41(3) yes
C17 . H431 . 0.950 no
C17 . C18 . 1.41(3) yes
C17 . Hg47 . 1.83(2) yes
C18 . C19 . 1.34(3) yes
C18 . H421 . 0.950 no
C19 . S20 . 1.795(18) yes
C19 . C27 . 1.41(2) yes
S20 . C21 . 1.780(18) yes
C21 . C22 . 1.38(2) yes
C21 . C28 . 1.40(2) yes
C22 . C23 . 1.38(3) yes
C22 . H411 . 0.950 no
C23 . C24 . 1.38(3) yes
C23 . H401 . 0.950 no
C24 . H391 . 0.950 no
C25 . O29 . 1.29(2) yes
C26 . O33 . 1.35(2) yes
C27 . O37 . 1.33(2) yes
C28 . O41 . 1.361(19) yes
O29 . C30 . 1.438(5) yes
O29 . C130 . 1.444(5) yes
C30 . C31 . 1.524(5) yes
C30 . H1011 . 0.950 no
C30 . H1012 . 0.950 no
C31 . C32 . 1.538(5) yes
C31 . H1021 . 0.950 no
C31 . H1022 . 0.950 no
C32 . H1031 . 0.950 no
C32 . H1032 . 0.950 no
C32 . H1033 . 0.950 no
O33 . C34 . 1.477(18) yes
C34 . C35 . 1.53(3) yes
C34 . H121 . 0.950 no
C34 . H122 . 0.950 no
C35 . C36 . 1.52(3) yes
C35 . H131 . 0.950 no
C35 . H132 . 0.950 no
C36 . H141 . 0.950 no
C36 . H142 . 0.950 no
C36 . H143 . 0.950 no
O37 . C38 . 1.47(3) yes
C38 . C39 . 1.41(3) yes
C38 . H201 . 0.950 no
C38 . H202 . 0.950 no
C39 . C40 . 1.58(4) yes
C39 . H211 . 0.950 no
C39 . H212 . 0.950 no
C40 . H221 . 0.950 no
C40 . H222 . 0.950 no
C40 . H223 . 0.950 no
O41 . C42 . 1.438(17) yes
C42 . C43 . 1.53(2) yes
C42 . H281 . 0.950 no
C42 . H282 . 0.950 no
C43 . C44 . 1.51(3) yes
C43 . H291 . 0.950 no
C43 . H292 . 0.950 no
C44 . H301 . 0.950 no
C44 . H302 . 0.950 no
C44 . H303 . 0.950 no
Hg45 . Cl46 2_787 3.182(5) yes
Hg45 . Hg45 2_787 3.9818(16) yes
Hg45 . Cl46 . 2.318(5) yes
Hg47 . Cl48 2_888 3.24(6) yes
Hg47 . Hg47 2_888 4.04(2) yes
Hg47 . Cl48 . 2.40(7) yes
C130 . C131 . 1.528(5) yes
C130 . H2011 . 0.950 no
C130 . H2012 . 0.950 no
C131 . C132 . 1.538(5) yes
C131 . H2021 . 0.950 no
C131 . H2022 . 0.950 no
C132 . H2031 . 0.950 no
C132 . H2032 . 0.950 no
C132 . H2033 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C24 . 116.5(14) yes
S2 . C1 . C28 . 124.7(13) yes
C24 . C1 . C28 . 118.6(17) yes
C1 . S2 . C3 . 108.3(7) yes
S2 . C3 . C4 . 114.8(12) yes
S2 . C3 . C25 . 123.8(13) yes
C4 . C3 . C25 . 121.2(14) yes
C3 . C4 . C5 . 120.2(15) yes
C3 . C4 . H371 . 120.7 no
C5 . C4 . H371 . 119.2 no
C4 . C5 . C6 . 119.5(17) yes
C4 . C5 . Hg45 . 119.0(12) yes
C6 . C5 . Hg45 . 121.3(13) yes
C4 . C5 . C6 . 119.5(17) yes
C4 . C5 . H41 . 120.5 no
C6 . C5 . H41 . 120.0 no
C5 . C6 . C7 . 118.8(15) yes
C5 . C6 . H51 . 120.0 no
C7 . C6 . H51 . 121.1 no
C6 . C7 . S8 . 113.5(11) yes
C6 . C7 . C25 . 121.8(15) yes
S8 . C7 . C25 . 124.5(14) yes
C7 . S8 . C9 . 107.5(7) yes
S8 . C9 . C10 . 114.1(13) yes
S8 . C9 . C26 . 124.0(12) yes
C10 . C9 . C26 . 121.6(17) yes
C9 . C10 . C11 . 119.4(18) yes
C9 . C10 . H471 . 121.0 no
C11 . C10 . H471 . 119.6 no
C10 . C11 . C12 . 121.4(17) yes
C10 . C11 . H461 . 119.5 no
C12 . C11 . H461 . 119.1 no
C11 . C12 . C13 . 116.4(16) yes
C11 . C12 . H451 . 121.6 no
C13 . C12 . H451 . 122.0 no
C12 . C13 . S14 . 112.7(14) yes
C12 . C13 . C26 . 124.4(18) yes
S14 . C13 . C26 . 121.5(13) yes
C13 . S14 . C15 . 107.6(8) yes
S14 . C15 . C16 . 115.7(15) yes
S14 . C15 . C27 . 121.9(17) yes
C16 . C15 . C27 . 121.9(19) yes
C15 . C16 . C17 . 121.2(20) yes
C15 . C16 . H441 . 119.6 no
C17 . C16 . H441 . 119.1 no
C16 . C17 . C18 . 118.0(19) yes
C16 . C17 . H431 . 121.4 no
C18 . C17 . H431 . 120.5 no
C16 . C17 . C18 . 118.0(19) yes
C16 . C17 . Hg47 . 134.5(17) yes
C18 . C17 . Hg47 . 105.6(15) yes
C17 . C18 . C19 . 119.2(18) yes
C17 . C18 . H421 . 119.2 no
C19 . C18 . H421 . 121.5 no
C18 . C19 . S20 . 114.6(15) yes
C18 . C19 . C27 . 123.8(18) yes
S20 . C19 . C27 . 120.9(15) yes
C19 . S20 . C21 . 107.5(7) yes
S20 . C21 . C22 . 116.0(13) yes
S20 . C21 . C28 . 123.0(13) yes
C22 . C21 . C28 . 120.7(17) yes
C21 . C22 . C23 . 120.3(18) yes
C21 . C22 . H411 . 120.2 no
C23 . C22 . H411 . 119.5 no
C22 . C23 . C24 . 118.6(18) yes
C22 . C23 . H401 . 121.0 no
C24 . C23 . H401 . 120.4 no
C1 . C24 . C23 . 121.9(18) yes
C1 . C24 . H391 . 118.0 no
C23 . C24 . H391 . 120.2 no
C7 . C25 . C3 . 118.4(16) yes
C7 . C25 . O29 . 121.5(15) yes
C3 . C25 . O29 . 120.1(15) yes
C9 . C26 . C13 . 116.8(16) yes
C9 . C26 . O33 . 119.7(15) yes
C13 . C26 . O33 . 123.2(15) yes
C19 . C27 . C15 . 115.8(19) yes
C19 . C27 . O37 . 122.6(16) yes
C15 . C27 . O37 . 121.6(17) yes
C21 . C28 . C1 . 119.9(15) yes
C21 . C28 . O41 . 121.3(15) yes
C1 . C28 . O41 . 118.7(14) yes
C25 . O29 . C30 . 126.3(14) yes
C25 . O29 . C130 . 112.4(16) yes
O29 . C30 . C31 . 108.0(9) yes
O29 . C30 . H1011 . 113.6 no
C31 . C30 . H1011 . 112.3 no
O29 . C30 . H1012 . 106.0 no
C31 . C30 . H1012 . 107.2 no
H1011 . C30 . H1012 . 109.5 no
C30 . C31 . C32 . 108.8(9) yes
C30 . C31 . H1021 . 107.1 no
C32 . C31 . H1021 . 110.6 no
C30 . C31 . H1022 . 112.2 no
C32 . C31 . H1022 . 108.7 no
H1021 . C31 . H1022 . 109.5 no
C31 . C32 . H1031 . 109.5 no
C31 . C32 . H1032 . 108.4 no
H1031 . C32 . H1032 . 109.5 no
C31 . C32 . H1033 . 110.4 no
H1031 . C32 . H1033 . 109.5 no
H1032 . C32 . H1033 . 109.5 no
C26 . O33 . C34 . 114.7(11) yes
O33 . C34 . C35 . 106.2(12) yes
O33 . C34 . H121 . 109.2 no
C35 . C34 . H121 . 109.4 no
O33 . C34 . H122 . 110.5 no
C35 . C34 . H122 . 111.9 no
H121 . C34 . H122 . 109.5 no
C34 . C35 . C36 . 109.2(15) yes
C34 . C35 . H131 . 111.0 no
C36 . C35 . H131 . 108.6 no
C34 . C35 . H132 . 108.6 no
C36 . C35 . H132 . 110.0 no
H131 . C35 . H132 . 109.5 no
C35 . C36 . H141 . 110.0 no
C35 . C36 . H142 . 109.9 no
H141 . C36 . H142 . 109.5 no
C35 . C36 . H143 . 108.5 no
H141 . C36 . H143 . 109.5 no
H142 . C36 . H143 . 109.5 no
C27 . O37 . C38 . 117.0(14) yes
O37 . C38 . C39 . 108(2) yes
O37 . C38 . H201 . 109.4 no
C39 . C38 . H201 . 111.3 no
O37 . C38 . H202 . 108.9 no
C39 . C38 . H202 . 109.7 no
H201 . C38 . H202 . 109.5 no
C38 . C39 . C40 . 114(2) yes
C38 . C39 . H211 . 107.4 no
C40 . C39 . H211 . 109.0 no
C38 . C39 . H212 . 108.9 no
C40 . C39 . H212 . 108.2 no
H211 . C39 . H212 . 109.5 no
C39 . C40 . H221 . 108.4 no
C39 . C40 . H222 . 109.6 no
H221 . C40 . H222 . 109.5 no
C39 . C40 . H223 . 110.4 no
H221 . C40 . H223 . 109.5 no
H222 . C40 . H223 . 109.5 no
C28 . O41 . C42 . 114.4(11) yes
O41 . C42 . C43 . 106.8(12) yes
O41 . C42 . H281 . 110.9 no
C43 . C42 . H281 . 110.4 no
O41 . C42 . H282 . 110.0 no
C43 . C42 . H282 . 109.3 no
H281 . C42 . H282 . 109.5 no
C42 . C43 . C44 . 109.8(14) yes
C42 . C43 . H291 . 108.5 no
C44 . C43 . H291 . 110.1 no
C42 . C43 . H292 . 109.7 no
C44 . C43 . H292 . 109.3 no
H291 . C43 . H292 . 109.5 no
C43 . C44 . H301 . 109.0 no
C43 . C44 . H302 . 109.3 no
H301 . C44 . H302 . 109.5 no
C43 . C44 . H303 . 110.1 no
H301 . C44 . H303 . 109.5 no
H302 . C44 . H303 . 109.5 no
Cl46 2_787 Hg45 . Hg45 2_787 35.59(9) yes
Cl46 2_787 Hg45 . C5 . 93.1(5) yes
Hg45 2_787 Hg45 . C5 . 128.7(5) yes
Cl46 2_787 Hg45 . Cl46 . 88.62(15) yes
Hg45 2_787 Hg45 . Cl46 . 53.03(13) yes
C5 . Hg45 . Cl46 . 178.1(5) yes
Hg45 2_787 Cl46 . Hg45 . 91.38(15) yes
Cl48 2_888 Hg47 . Hg47 2_888 36.4(13) yes
Cl48 2_888 Hg47 . C17 . 97.3(16) yes
Hg47 2_888 Hg47 . C17 . 133.4(10) yes
Cl48 2_888 Hg47 . Cl48 . 89.6(19) yes
Hg47 2_888 Hg47 . Cl48 . 53.2(13) yes
C17 . Hg47 . Cl48 . 171.0(16) yes
Hg47 2_888 Cl48 . Hg47 . 90.4(19) yes
O29 . C130 . C131 . 111.1(9) yes
O29 . C130 . H2011 . 103.6 no
C131 . C130 . H2011 . 106.6 no
O29 . C130 . H2012 . 112.2 no
C131 . C130 . H2012 . 113.4 no
H2011 . C130 . H2012 . 109.5 no
C130 . C131 . C132 . 109.7(10) yes
C130 . C131 . H2021 . 113.6 no
C132 . C131 . H2021 . 115.4 no
C130 . C131 . H2022 . 108.6 no
C132 . C131 . H2022 . 99.0 no
H2021 . C131 . H2022 . 109.5 no
C131 . C132 . H2031 . 113.6 no
C131 . C132 . H2032 . 98.9 no
H2031 . C132 . H2032 . 109.5 no
C131 . C132 . H2033 . 115.3 no
H2031 . C132 . H2033 . 109.5 no
H2032 . C132 . H2033 . 109.5 no


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   4,X'S) H   ( 371,X'S) 
RIDE C   (   5,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  51,X'S) 
RIDE C   (  10,X'S) H   ( 471,X'S) 
RIDE C   (  11,X'S) H   ( 461,X'S) 
RIDE C   (  12,X'S) H   ( 451,X'S) 
RIDE C   (  16,X'S) H   ( 441,X'S) 
RIDE C   (  17,X'S) H   ( 431,X'S) 
RIDE C   (  18,X'S) H   ( 421,X'S) 
RIDE C   (  22,X'S) H   ( 411,X'S) 
RIDE C   (  23,X'S) H   ( 401,X'S) 
RIDE C   (  24,X'S) H   ( 391,X'S) 
RIDE C   (  30,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   (  31,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   (  32,X'S) H   (1031,X'S) H   (1032,X'S) H   (1033,X'S) 
RIDE C   (  34,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  35,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  36,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  38,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  39,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  40,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  42,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  43,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  44,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   ( 130,X'S) H   (2011,X'S) H   (2012,X'S) 
RIDE C   ( 131,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 132,X'S) H   (2031,X'S) H   (2032,X'S) H   (2033,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(131) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(132) 
U(IJ)'S  0.0, 0.010000 = CL(46) TO CL(48) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(39) 
U(IJ)'S  0.0, 0.010000 = C(39) TO C(40) 
END                                                                             
;

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
4 0 2 x .
-3 1 4 x .
-4 4 6 x .
-5 3 8 x .
3 6 1 x .
-7 3 10 x .
-3 2 7 x .
-19 6 6 x .
-19 6 5 x .
-3 5 2 x .
_database_code_depnum_ccdc_archive 'CCDC 987602'
