#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/30/7153049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7153049
loop_
_publ_author_name
'Slavík, Petr'
'Flídrová, Karolína'
'Dvořáková, Hana'
'Eigner, Václav'
'Lhoták, Pavel'
_publ_section_title
;
 Meta-arylation of calixarenes using organomercurial chemistry.
;
_journal_issue                   33
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5528
_journal_page_last               5534
_journal_paper_doi               10.1039/c3ob41085d
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C40 H47 Cl1 Hg1 O4'
_chemical_formula_sum            'C40 H47 Cl Hg O4'
_chemical_formula_weight         827.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 99.843(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.6680(10)
_cell_length_b                   9.91309(18)
_cell_length_c                   38.2857(9)
_cell_measurement_reflns_used    26969
_cell_measurement_temperature    170
_cell_measurement_theta_max      77
_cell_measurement_theta_min      5
_cell_volume                     14459.6(6)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            57921
_diffrn_reflns_theta_full        74.412
_diffrn_reflns_theta_max         77.513
_diffrn_reflns_theta_min         4.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.618
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.27
_refine_diff_density_min         -2.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15129
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.0057190
_refine_ls_shift/su_mean         0.0001618
_refine_ls_structure_factor_coef Fsqd
_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:
0.115E+04 0.182E+04 996. 298.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0944
_reflns_limit_h_max              48
_reflns_limit_h_min              -48
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                14133
_reflns_number_total             15129
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            c3ob41085d.txt
_cod_data_source_block           PE_52
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C40 H47 Cl1 Hg1 O4'
_cod_database_code               7153049
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
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74675(11) 0.8616(5) 0.61983(14) 0.0410 1.0000 Uani . . . .
C2 C 0.77198(12) 0.9284(5) 0.64900(13) 0.0372 1.0000 Uani . . . .
C3 C 0.79789(10) 0.8277(4) 0.66910(10) 0.0288 1.0000 Uani . . . .
C4 C 0.78669(9) 0.7156(4) 0.68631(11) 0.0256 1.0000 Uani . . . .
C5 C 0.81040(10) 0.6178(4) 0.70139(11) 0.0282 1.0000 Uani . . . .
C6 C 0.84559(11) 0.6291(4) 0.69914(11) 0.0294 1.0000 Uani . . . .
C7 C 0.85799(10) 0.7415(4) 0.68324(9) 0.0239 1.0000 Uani . . . .
C8 C 0.89690(10) 0.7517(4) 0.68026(11) 0.0295 1.0000 Uani . . . .
C9 C 0.90871(10) 0.6251(4) 0.66377(11) 0.0284 1.0000 Uani . . . .
C10 C 0.92986(11) 0.5286(5) 0.68380(12) 0.0364 1.0000 Uani . . . .
C11 C 0.93552(13) 0.4032(6) 0.66998(15) 0.0471 1.0000 Uani . . . .
C12 C 0.91888(13) 0.3702(5) 0.63599(14) 0.0449 1.0000 Uani . . . .
C13 C 0.89865(11) 0.4642(5) 0.61461(12) 0.0353 1.0000 Uani . . . .
C14 C 0.87773(12) 0.4264(5) 0.57863(13) 0.0409 1.0000 Uani . . . .
C15 C 0.83871(13) 0.4291(5) 0.58130(12) 0.0383 1.0000 Uani . . . .
C16 C 0.82697(14) 0.3568(6) 0.60805(15) 0.0506 1.0000 Uani . . . .
C17 C 0.79265(16) 0.3681(8) 0.61272(19) 0.0692 1.0000 Uani . . . .
C18 C 0.76980(15) 0.4535(7) 0.59202(18) 0.0625 1.0000 Uani . . . .
C19 C 0.78052(13) 0.5237(5) 0.56465(13) 0.0416 1.0000 Uani . . . .
C20 C 0.75496(14) 0.6225(5) 0.54322(13) 0.0468 1.0000 Uani . . . .
C21 C 0.73867(12) 0.7139(5) 0.56781(13) 0.0418 1.0000 Uani . . . .
C22 C 0.70287(13) 0.7053(6) 0.56992(16) 0.0516 1.0000 Uani . . . .
C23 C 0.68891(12) 0.7773(7) 0.59485(17) 0.0566 1.0000 Uani . . . .
C24 C 0.71074(13) 0.8521(6) 0.62015(16) 0.0514 1.0000 Uani . . . .
C25 C 0.83387(10) 0.8407(4) 0.66902(11) 0.0279 1.0000 Uani . . . .
C26 C 0.89520(10) 0.5930(4) 0.62837(11) 0.0287 1.0000 Uani . . . .
C27 C 0.81470(12) 0.5084(5) 0.55872(11) 0.0363 1.0000 Uani . . . .
C28 C 0.75938(10) 0.7983(5) 0.59190(12) 0.0353 1.0000 Uani . . . .
O29 O 0.84587(8) 0.9539(3) 0.65299(8) 0.0331 1.0000 Uani . . . .
C30 C 0.86224(13) 1.0550(5) 0.67704(13) 0.0388 1.0000 Uani . . . .
C31 C 0.83655(16) 1.1393(5) 0.69357(15) 0.0482 1.0000 Uani . . . .
C32 C 0.8553(2) 1.2535(6) 0.71509(19) 0.0732 1.0000 Uani . . . .
O33 O 0.87532(8) 0.6867(3) 0.60756(8) 0.0353 1.0000 Uani . U . .
C34 C 0.89530(16) 0.7948(6) 0.59534(15) 0.0524 1.0000 Uani . . . .
C35 C 0.90406(19) 0.7640(8) 0.55937(18) 0.0699 1.0000 Uani . . . .
C36 C 0.9202(2) 0.8838(9) 0.5439(2) 0.0862 1.0000 Uani . U . .
O37 O 0.82545(9) 0.5780(3) 0.53081(8) 0.0411 1.0000 Uani . . . .
C38 C 0.82754(15) 0.4940(6) 0.50052(13) 0.0486 1.0000 Uani . . . .
C39 C 0.79231(17) 0.4468(7) 0.48163(15) 0.0579 1.0000 Uani . . . .
C40 C 0.7968(2) 0.3560(8) 0.45028(17) 0.0746 1.0000 Uani . . . .
O41 O 0.79477(7) 0.8113(3) 0.59033(8) 0.0367 1.0000 Uani D U . .
C42 C 0.80282(17) 0.8790(5) 0.55923(13) 0.0344 0.7000 Uani D U 3 1
C43 C 0.8079(2) 1.0266(5) 0.56700(15) 0.0493 0.7000 Uani D U 3 1
C44 C 0.8156(6) 1.1044(9) 0.5343(3) 0.0719 0.7000 Uani D U 3 1
Hg45 Hg 0.734968(4) 0.699685(18) 0.693568(5) 0.0320 1.0000 Uani . . . .
Cl46 Cl 0.67719(3) 0.69099(15) 0.70264(4) 0.0525 1.0000 Uani . . . .
C101 C 0.66405(13) 0.1353(6) 0.67298(14) 0.0479 1.0000 Uani . . . .
C102 C 0.64397(15) 0.0758(5) 0.69994(14) 0.0485 1.0000 Uani . . . .
C103 C 0.61887(12) 0.1811(4) 0.70963(11) 0.0330 1.0000 Uani . . . .
C104 C 0.62962(11) 0.3092(4) 0.72209(11) 0.0306 1.0000 Uani . . . .
C105 C 0.60467(11) 0.4050(4) 0.72757(11) 0.0329 1.0000 Uani . . . .
C106 C 0.56913(13) 0.3729(5) 0.72091(12) 0.0386 1.0000 Uani . . . .
C107 C 0.55763(12) 0.2454(5) 0.70912(11) 0.0343 1.0000 Uani . . . .
C108 C 0.51811(13) 0.2172(6) 0.69939(13) 0.0466 1.0000 Uani . . . .
C109 C 0.50028(12) 0.3239(6) 0.67623(15) 0.0465 1.0000 Uani . . . .
C110 C 0.47721(14) 0.4188(8) 0.6871(2) 0.0746 1.0000 Uani . . . .
C111 C 0.46393(16) 0.5256(8) 0.6662(3) 0.1054 1.0000 Uani . . . .
C112 C 0.47488(15) 0.5459(6) 0.6346(3) 0.0864 1.0000 Uani . . . .
C113 C 0.49774(13) 0.4578(5) 0.62145(19) 0.0546 1.0000 Uani . . . .
C114 C 0.51358(15) 0.4882(6) 0.5888(2) 0.0679 1.0000 Uani . . . .
C115 C 0.55311(15) 0.5116(6) 0.60000(19) 0.0625 1.0000 Uani . . . .
C116 C 0.56537(17) 0.6053(7) 0.6259(2) 0.0788 1.0000 Uani . . . .
C117 C 0.60153(18) 0.6187(8) 0.6392(3) 0.0857 1.0000 Uani . . . .
C118 C 0.62461(17) 0.5340(8) 0.6264(2) 0.0723 1.0000 Uani . . . .
C119 C 0.61367(15) 0.4383(8) 0.60061(17) 0.0644 1.0000 Uani . . . .
C120 C 0.63950(16) 0.3396(10) 0.58838(16) 0.0767 1.0000 Uani . . . .
C121 C 0.66146(14) 0.2702(9) 0.61995(15) 0.0661 1.0000 Uani . . . .
C122 C 0.69743(16) 0.3013(12) 0.6304(2) 0.0991 1.0000 Uani . . . .
C123 C 0.71674(15) 0.2408(11) 0.6605(2) 0.0892 1.0000 Uani . . . .
C124 C 0.69961(14) 0.1599(8) 0.68184(18) 0.0680 1.0000 Uani . . . .
C125 C 0.58298(12) 0.1504(4) 0.70437(11) 0.0351 1.0000 Uani . . . .
C126 C 0.50835(11) 0.3439(5) 0.64233(14) 0.0387 1.0000 Uani . . . .
C127 C 0.57742(15) 0.4293(7) 0.58653(16) 0.0608 1.0000 Uani . . . .
C128 C 0.64625(12) 0.1820(6) 0.64051(13) 0.0470 1.0000 Uani . . . .
O129 O 0.57161(10) 0.0216(3) 0.69273(8) 0.0467 1.0000 Uani D . . .
C130 C 0.5604(5) -0.0520(10) 0.7219(2) 0.0724 0.5000 Uani D U 1 1
C131 C 0.5435(4) -0.1806(11) 0.7076(3) 0.0834 0.5000 Uani D U 1 1
C132 C 0.5360(4) -0.2749(11) 0.7371(4) 0.0854 0.5000 Uani D U 1 1
O133 O 0.53035(8) 0.2521(3) 0.63033(8) 0.0366 1.0000 Uani . U . .
C134 C 0.51432(15) 0.1632(6) 0.60262(15) 0.0505 1.0000 Uani . . . .
C135 C 0.49901(17) 0.0411(7) 0.61590(17) 0.0595 1.0000 Uani . . . .
C136 C 0.4858(2) -0.0540(8) 0.5847(2) 0.0790 1.0000 Uani . . . .
O137 O 0.56521(11) 0.3350(5) 0.56082(9) 0.0670 1.0000 Uani D . . .
C138 C 0.5633(3) 0.3912(10) 0.52536(14) 0.0963 0.8000 Uani D U 2 1
C139 C 0.5489(2) 0.2847(11) 0.49886(14) 0.0966 0.8000 Uani D U 2 1
C140 C 0.5099(2) 0.2565(13) 0.5001(3) 0.0972 0.8000 Uani D U 2 1
O141 O 0.61121(8) 0.1489(4) 0.63032(9) 0.0432 1.0000 Uani . . . .
C142 C 0.60418(14) 0.0125(7) 0.61711(14) 0.0530 1.0000 Uani . . . .
C143 C 0.60310(16) 0.0047(8) 0.57774(16) 0.0646 1.0000 Uani . . . .
C144 C 0.58973(18) -0.1332(8) 0.56304(19) 0.0742 1.0000 Uani . . . .
Hg145 Hg 0.681570(4) 0.367932(19) 0.732304(5) 0.0358 1.0000 Uani . . . .
Cl146 Cl 0.74047(3) 0.43608(15) 0.74583(4) 0.0520 1.0000 Uani . . . .
C242 C 0.8040(4) 0.9484(7) 0.5805(2) 0.0347 0.3000 Uani D U 3 2
C243 C 0.8061(5) 0.9492(13) 0.5417(2) 0.0496 0.3000 Uani D U 3 2
C244 C 0.8233(17) 1.080(3) 0.5312(7) 0.0719 0.3000 Uani D U 3 2
C330 C 0.5788(4) -0.0751(9) 0.7218(2) 0.0725 0.5000 Uani D U 1 2
C331 C 0.5691(3) -0.2136(6) 0.7084(4) 0.0839 0.5000 Uani D U 1 2
C332 C 0.5300(3) -0.2258(14) 0.6928(4) 0.0859 0.5000 Uani D U 1 2
C338 C 0.5692(15) 0.371(3) 0.5248(4) 0.0963 0.2000 Uani D U 2 2
C339 C 0.5667(9) 0.245(4) 0.5029(5) 0.0967 0.2000 Uani D U 2 2
C340 C 0.5312(10) 0.174(4) 0.5024(11) 0.0973 0.2000 Uani D U 2 2
H51 H 0.8018 0.5444 0.7129 0.0365 1.0000 Uiso R . . .
H61 H 0.8610 0.5626 0.7086 0.0368 1.0000 Uiso R . . .
H302 H 0.8778 1.0116 0.6963 0.0475 1.0000 Uiso R . . .
H301 H 0.8761 1.1131 0.6642 0.0473 1.0000 Uiso R . . .
H1061 H 0.5522 0.4392 0.7242 0.0498 1.0000 Uiso R . . .
H101 H 0.9404 0.5524 0.7064 0.0465 1.0000 Uiso R . . .
H82 H 0.9109 0.7672 0.7032 0.0380 1.0000 Uiso R . . .
H81 H 0.8995 0.8250 0.6652 0.0378 1.0000 Uiso R . . .
H1051 H 0.6117 0.4895 0.7353 0.0413 1.0000 Uiso R . . .
H121 H 0.9204 0.2819 0.6272 0.0541 1.0000 Uiso R . . .
H142 H 0.8855 0.3374 0.5715 0.0528 1.0000 Uiso R . . .
H141 H 0.8827 0.4933 0.5616 0.0525 1.0000 Uiso R . . .
H1081 H 0.5081 0.2116 0.7207 0.0573 1.0000 Uiso R . . .
H1082 H 0.5154 0.1303 0.6870 0.0572 1.0000 Uiso R . . .
H111 H 0.9501 0.3418 0.6839 0.0580 1.0000 Uiso R . . .
H21 H 0.7855 0.9951 0.6386 0.0479 1.0000 Uiso R . . .
H22 H 0.7593 0.9729 0.6657 0.0490 1.0000 Uiso R . . .
H1022 H 0.6608 0.0517 0.7208 0.0597 1.0000 Uiso R . . .
H1021 H 0.6316 -0.0056 0.6904 0.0592 1.0000 Uiso R . . .
H201 H 0.7669 0.6767 0.5275 0.0605 1.0000 Uiso R . . .
H202 H 0.7366 0.5698 0.5287 0.0611 1.0000 Uiso R . . .
H161 H 0.8422 0.3019 0.6229 0.0624 1.0000 Uiso R . . .
H341 H 0.9172 0.8090 0.6119 0.0649 1.0000 Uiso R . . .
H342 H 0.8814 0.8760 0.5946 0.0645 1.0000 Uiso R . . .
H1341 H 0.5317 0.1318 0.5889 0.0611 1.0000 Uiso R . . .
H1342 H 0.4957 0.2116 0.5867 0.0604 1.0000 Uiso R . . .
H311 H 0.8238 1.0827 0.7080 0.0622 1.0000 Uiso R . . .
H312 H 0.8200 1.1813 0.6740 0.0622 1.0000 Uiso R . . .
H181 H 0.7470 0.4625 0.5958 0.0782 1.0000 Uiso R . . .
H241 H 0.7014 0.8945 0.6379 0.0643 1.0000 Uiso R . . .
H1352 H 0.5168 -0.0062 0.6329 0.0722 1.0000 Uiso R . . .
H1351 H 0.4791 0.0680 0.6274 0.0718 1.0000 Uiso R . . .
H381 H 0.8416 0.4126 0.5086 0.0602 1.0000 Uiso R . . .
H382 H 0.8387 0.5461 0.4839 0.0608 1.0000 Uiso R . . .
H231 H 0.6649 0.7754 0.5951 0.0689 1.0000 Uiso R . . .
H1431 H 0.6269 0.0190 0.5727 0.0811 1.0000 Uiso R . . .
H1432 H 0.5883 0.0766 0.5667 0.0806 1.0000 Uiso R . . .
H392 H 0.7809 0.3930 0.4976 0.0694 1.0000 Uiso R . . .
H391 H 0.7777 0.5242 0.4733 0.0697 1.0000 Uiso R . . .
H1421 H 0.6213 -0.0505 0.6294 0.0649 1.0000 Uiso R . . .
H1422 H 0.5807 -0.0147 0.6221 0.0656 1.0000 Uiso R . . .
H1141 H 0.5031 0.5702 0.5778 0.0851 1.0000 Uiso R . . .
H1142 H 0.5092 0.4142 0.5722 0.0852 1.0000 Uiso R . . .
H1161 H 0.5499 0.6614 0.6345 0.0953 1.0000 Uiso R . . .
H221 H 0.6882 0.6487 0.5544 0.0655 1.0000 Uiso R . . .
H403 H 0.7738 0.3323 0.4376 0.1129 1.0000 Uiso R . . .
H402 H 0.8096 0.2752 0.4590 0.1127 1.0000 Uiso R . . .
H401 H 0.8098 0.4068 0.4353 0.1131 1.0000 Uiso R . . .
H171 H 0.7850 0.3194 0.6309 0.0856 1.0000 Uiso R . . .
H1101 H 0.4713 0.4091 0.7097 0.0908 1.0000 Uiso R . . .
H351 H 0.9203 0.6889 0.5605 0.0870 1.0000 Uiso R . . .
H352 H 0.8825 0.7415 0.5433 0.0870 1.0000 Uiso R . . .
H1361 H 0.4731 -0.1290 0.5920 0.1190 1.0000 Uiso R . . .
H1362 H 0.5059 -0.0878 0.5756 0.1189 1.0000 Uiso R . . .
H1363 H 0.4710 -0.0020 0.5665 0.1190 1.0000 Uiso R . . .
H1171 H 0.6098 0.6831 0.6560 0.1018 1.0000 Uiso R . . .
H1121 H 0.4673 0.6211 0.6208 0.1060 1.0000 Uiso R . . .
H1111 H 0.4475 0.5841 0.6736 0.1212 1.0000 Uiso R . . .
H1201 H 0.6552 0.3928 0.5763 0.0970 1.0000 Uiso R . . .
H1202 H 0.6270 0.2770 0.5716 0.0970 1.0000 Uiso R . . .
H1443 H 0.5925 -0.1382 0.5383 0.1179 1.0000 Uiso R . . .
H1442 H 0.6027 -0.2041 0.5766 0.1180 1.0000 Uiso R . . .
H1441 H 0.5654 -0.1400 0.5652 0.1175 1.0000 Uiso R . . .
H362 H 0.9284 0.8589 0.5226 0.1450 1.0000 Uiso R . . .
H361 H 0.9400 0.9164 0.5606 0.1449 1.0000 Uiso R . . .
H363 H 0.9031 0.9548 0.5387 0.1451 1.0000 Uiso R . . .
H322 H 0.8385 1.3035 0.7256 0.1040 1.0000 Uiso R . . .
H323 H 0.8731 1.2133 0.7326 0.1032 1.0000 Uiso R . . .
H321 H 0.8655 1.3094 0.6993 0.1039 1.0000 Uiso R . . .
H1181 H 0.6486 0.5408 0.6353 0.0877 1.0000 Uiso R . . .
H1241 H 0.7121 0.1218 0.7026 0.0825 1.0000 Uiso R . . .
H1231 H 0.7408 0.2562 0.6667 0.1118 1.0000 Uiso R . . .
H1221 H 0.7086 0.3607 0.6169 0.1150 1.0000 Uiso R . . .
H1302 H 0.5808 -0.0725 0.7401 0.0791 0.5000 Uiso R . 1 1
H1301 H 0.5436 0.0008 0.7324 0.0791 0.5000 Uiso R . 1 1
H1311 H 0.5577 -0.2248 0.6925 0.1115 0.5000 Uiso R . 1 1
H1312 H 0.5211 -0.1545 0.6938 0.1113 0.5000 Uiso R . 1 1
H1323 H 0.5317 -0.3638 0.7276 0.1400 0.5000 Uiso R . 1 1
H1321 H 0.5561 -0.2755 0.7554 0.1399 0.5000 Uiso R . 1 1
H1322 H 0.5160 -0.2456 0.7464 0.1400 0.5000 Uiso R . 1 1
H3302 H 0.6039 -0.0738 0.7310 0.0789 0.5000 Uiso R . 1 2
H3301 H 0.5657 -0.0523 0.7406 0.0794 0.5000 Uiso R . 1 2
H3311 H 0.5740 -0.2762 0.7285 0.1123 0.5000 Uiso R . 1 2
H3312 H 0.5829 -0.2375 0.6900 0.1122 0.5000 Uiso R . 1 2
H3321 H 0.5236 -0.3205 0.6916 0.1410 0.5000 Uiso R . 1 2
H3323 H 0.5170 -0.1787 0.7087 0.1411 0.5000 Uiso R . 1 2
H3322 H 0.5257 -0.1856 0.6693 0.1410 0.5000 Uiso R . 1 2
H1382 H 0.5864 0.4188 0.5217 0.1138 0.8000 Uiso R . 2 1
H1381 H 0.5481 0.4700 0.5227 0.1139 0.8000 Uiso R . 2 1
H1392 H 0.5622 0.2005 0.5030 0.1190 0.8000 Uiso R . 2 1
H1391 H 0.5516 0.3187 0.4756 0.1192 0.8000 Uiso R . 2 1
H1401 H 0.4989 0.2231 0.4770 0.1620 0.8000 Uiso R . 2 1
H1402 H 0.5074 0.1901 0.5182 0.1621 0.8000 Uiso R . 2 1
H1403 H 0.4984 0.3401 0.5048 0.1621 0.8000 Uiso R . 2 1
H3382 H 0.5932 0.3965 0.5236 0.1140 0.2000 Uiso R . 2 2
H3381 H 0.5536 0.4436 0.5148 0.1140 0.2000 Uiso R . 2 2
H3391 H 0.5825 0.1731 0.5129 0.1189 0.2000 Uiso R . 2 2
H3392 H 0.5695 0.2595 0.4784 0.1190 0.2000 Uiso R . 2 2
H3401 H 0.5230 0.1160 0.4825 0.1620 0.2000 Uiso R . 2 2
H3403 H 0.5304 0.1254 0.5240 0.1620 0.2000 Uiso R . 2 2
H3402 H 0.5166 0.2525 0.5012 0.1621 0.2000 Uiso R . 2 2
H421 H 0.8238 0.8395 0.5532 0.0453 0.7000 Uiso R . 3 1
H422 H 0.7834 0.8649 0.5400 0.0452 0.7000 Uiso R . 3 1
H432 H 0.8272 1.0405 0.5866 0.0647 0.7000 Uiso R . 3 1
H431 H 0.7869 1.0609 0.5740 0.0649 0.7000 Uiso R . 3 1
H443 H 0.8230 1.1945 0.5414 0.1048 0.7000 Uiso R . 3 1
H442 H 0.8344 1.0612 0.5252 0.1050 0.7000 Uiso R . 3 1
H441 H 0.7955 1.1093 0.5158 0.1049 0.7000 Uiso R . 3 1
H2422 H 0.8266 0.9752 0.5942 0.0472 0.3000 Uiso R . 3 2
H2421 H 0.7862 1.0120 0.5852 0.0468 0.3000 Uiso R . 3 2
H2431 H 0.8198 0.8719 0.5360 0.0661 0.3000 Uiso R . 3 2
H2432 H 0.7822 0.9430 0.5285 0.0660 0.3000 Uiso R . 3 2
H2441 H 0.8290 1.0675 0.5071 0.1050 0.3000 Uiso R . 3 2
H2442 H 0.8451 1.1000 0.5483 0.1050 0.3000 Uiso R . 3 2
H2443 H 0.8061 1.1546 0.5310 0.1050 0.3000 Uiso R . 3 2
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C24 . 122.9(5) yes
C2 . C1 C28 . 119.9(4) yes
C24 . C1 C28 . 117.1(5) yes
C1 . C2 C3 . 111.9(4) yes
C1 . C2 H21 . 108.8 no
C3 . C2 H21 . 107.4 no
C1 . C2 H22 . 110.4 no
C3 . C2 H22 . 109.1 no
H21 . C2 H22 . 109.2 no
C2 . C3 C4 . 121.9(4) yes
C2 . C3 C25 . 120.4(4) yes
C4 . C3 C25 . 117.6(4) yes
C3 . C4 C5 . 121.0(3) yes
C3 . C4 Hg45 . 120.5(3) yes
C5 . C4 Hg45 . 118.3(3) yes
C4 . C5 C6 . 120.3(4) yes
C4 . C5 H51 . 118.2 no
C6 . C5 H51 . 121.5 no
C5 . C6 C7 . 120.5(4) yes
C5 . C6 H61 . 119.6 no
C7 . C6 H61 . 119.9 no
C6 . C7 C8 . 120.1(3) yes
C6 . C7 C25 . 118.4(4) yes
C8 . C7 C25 . 121.5(4) yes
C7 . C8 C9 . 110.3(3) yes
C7 . C8 H82 . 110.5 no
C9 . C8 H82 . 110.5 no
C7 . C8 H81 . 107.8 no
C9 . C8 H81 . 108.2 no
H82 . C8 H81 . 109.5 no
C8 . C9 C10 . 122.0(4) yes
C8 . C9 C26 . 120.2(4) yes
C10 . C9 C26 . 117.4(4) yes
C9 . C10 C11 . 121.4(4) yes
C9 . C10 H101 . 117.6 no
C11 . C10 H101 . 121.0 no
C10 . C11 C12 . 119.5(4) yes
C10 . C11 H111 . 119.1 no
C12 . C11 H111 . 121.4 no
C11 . C12 C13 . 121.2(5) yes
C11 . C12 H121 . 120.4 no
C13 . C12 H121 . 118.4 no
C12 . C13 C14 . 121.8(4) yes
C12 . C13 C26 . 118.1(4) yes
C14 . C13 C26 . 119.8(4) yes
C13 . C14 C15 . 108.3(4) yes
C13 . C14 H142 . 109.4 no
C15 . C14 H142 . 112.5 no
C13 . C14 H141 . 107.7 no
C15 . C14 H141 . 110.1 no
H142 . C14 H141 . 108.7 no
C14 . C15 C16 . 119.4(4) yes
C14 . C15 C27 . 121.8(4) yes
C16 . C15 C27 . 118.7(5) yes
C15 . C16 C17 . 119.9(5) yes
C15 . C16 H161 . 120.3 no
C17 . C16 H161 . 119.7 no
C16 . C17 C18 . 121.0(5) yes
C16 . C17 H171 . 119.3 no
C18 . C17 H171 . 119.6 no
C17 . C18 C19 . 120.1(5) yes
C17 . C18 H181 . 120.4 no
C19 . C18 H181 . 119.4 no
C18 . C19 C20 . 118.7(5) yes
C18 . C19 C27 . 119.2(5) yes
C20 . C19 C27 . 121.9(4) yes
C19 . C20 C21 . 110.4(4) yes
C19 . C20 H201 . 110.6 no
C21 . C20 H201 . 110.0 no
C19 . C20 H202 . 107.7 no
C21 . C20 H202 . 109.4 no
H201 . C20 H202 . 108.6 no
C20 . C21 C22 . 121.2(5) yes
C20 . C21 C28 . 121.1(4) yes
C22 . C21 C28 . 117.4(5) yes
C21 . C22 C23 . 121.1(5) yes
C21 . C22 H221 . 119.8 no
C23 . C22 H221 . 119.0 no
C22 . C23 C24 . 119.9(5) yes
C22 . C23 H231 . 120.5 no
C24 . C23 H231 . 119.6 no
C1 . C24 C23 . 121.2(6) yes
C1 . C24 H241 . 119.4 no
C23 . C24 H241 . 119.3 no
C7 . C25 C3 . 122.1(4) yes
C7 . C25 O29 . 119.1(3) yes
C3 . C25 O29 . 118.8(4) yes
C9 . C26 C13 . 121.9(4) yes
C9 . C26 O33 . 119.1(4) yes
C13 . C26 O33 . 118.7(4) yes
C15 . C27 C19 . 120.7(4) yes
C15 . C27 O37 . 119.9(4) yes
C19 . C27 O37 . 119.3(4) yes
C1 . C28 C21 . 122.7(4) yes
C1 . C28 O41 . 117.9(4) yes
C21 . C28 O41 . 119.2(4) yes
C25 . O29 C30 . 115.1(3) yes
O29 . C30 C31 . 113.9(4) yes
O29 . C30 H302 . 109.1 no
C31 . C30 H302 . 107.0 no
O29 . C30 H301 . 108.0 no
C31 . C30 H301 . 110.0 no
H302 . C30 H301 . 108.8 no
C30 . C31 C32 . 110.6(5) yes
C30 . C31 H311 . 110.4 no
C32 . C31 H311 . 111.4 no
C30 . C31 H312 . 107.5 no
C32 . C31 H312 . 106.6 no
H311 . C31 H312 . 110.3 no
C31 . C32 H322 . 108.5 no
C31 . C32 H323 . 106.8 no
H322 . C32 H323 . 112.1 no
C31 . C32 H321 . 107.6 no
H322 . C32 H321 . 110.5 no
H323 . C32 H321 . 111.1 no
C26 . O33 C34 . 114.4(3) yes
O33 . C34 C35 . 111.3(5) yes
O33 . C34 H341 . 110.4 no
C35 . C34 H341 . 108.5 no
O33 . C34 H342 . 107.6 no
C35 . C34 H342 . 110.8 no
H341 . C34 H342 . 108.3 no
C34 . C35 C36 . 111.9(7) yes
C34 . C35 H351 . 111.2 no
C36 . C35 H351 . 108.2 no
C34 . C35 H352 . 108.6 no
C36 . C35 H352 . 107.5 no
H351 . C35 H352 . 109.3 no
C35 . C36 H362 . 110.5 no
C35 . C36 H361 . 109.7 no
H362 . C36 H361 . 108.1 no
C35 . C36 H363 . 109.8 no
H362 . C36 H363 . 109.3 no
H361 . C36 H363 . 109.4 no
C27 . O37 C38 . 113.3(4) yes
O37 . C38 C39 . 113.3(5) yes
O37 . C38 H381 . 108.8 no
C39 . C38 H381 . 107.5 no
O37 . C38 H382 . 108.0 no
C39 . C38 H382 . 108.5 no
H381 . C38 H382 . 110.7 no
C38 . C39 C40 . 110.2(5) yes
C38 . C39 H392 . 109.7 no
C40 . C39 H392 . 107.1 no
C38 . C39 H391 . 109.9 no
C40 . C39 H391 . 110.1 no
H392 . C39 H391 . 109.7 no
C39 . C40 H403 . 108.7 no
C39 . C40 H402 . 109.5 no
H403 . C40 H402 . 110.2 no
C39 . C40 H401 . 107.3 no
H403 . C40 H401 . 110.8 no
H402 . C40 H401 . 110.3 no
C28 . O41 C42 . 115.6(4) yes
C28 . O41 C242 . 112.4(6) yes
O41 . C42 C43 . 109.2(4) yes
O41 . C42 H421 . 108.5 no
C43 . C42 H421 . 110.8 no
O41 . C42 H422 . 108.2 no
C43 . C42 H422 . 110.5 no
H421 . C42 H422 . 109.5 no
C42 . C43 C44 . 111.4(4) yes
C42 . C43 H432 . 110.3 no
C44 . C43 H432 . 109.1 no
C42 . C43 H431 . 108.2 no
C44 . C43 H431 . 109.9 no
H432 . C43 H431 . 107.9 no
C43 . C44 H443 . 109.0 no
C43 . C44 H442 . 109.6 no
H443 . C44 H442 . 108.1 no
C43 . C44 H441 . 112.3 no
H443 . C44 H441 . 108.9 no
H442 . C44 H441 . 108.9 no
Cl146 8_656 Hg45 C4 . 82.68(11) yes
Cl146 8_656 Hg45 Cl46 . 95.13(4) yes
C4 . Hg45 Cl46 . 177.60(12) yes
Cl146 8_656 Hg45 Cl146 . 98.931(7) yes
C4 . Hg45 Cl146 . 100.32(11) yes
Cl46 . Hg45 Cl146 . 80.94(4) yes
C102 . C101 C124 . 120.5(5) yes
C102 . C101 C128 . 120.4(4) yes
C124 . C101 C128 . 118.7(6) yes
C101 . C102 C103 . 108.9(4) yes
C101 . C102 H1022 . 107.8 no
C103 . C102 H1022 . 109.7 no
C101 . C102 H1021 . 110.1 no
C103 . C102 H1021 . 111.5 no
H1022 . C102 H1021 . 108.8 no
C102 . C103 C104 . 123.1(4) yes
C102 . C103 C125 . 118.4(4) yes
C104 . C103 C125 . 118.5(4) yes
C103 . C104 C105 . 119.9(4) yes
C103 . C104 Hg145 . 123.0(3) yes
C105 . C104 Hg145 . 117.1(3) yes
C104 . C105 C106 . 120.3(4) yes
C104 . C105 H1051 . 119.9 no
C106 . C105 H1051 . 119.8 no
C105 . C106 C107 . 121.2(4) yes
C105 . C106 H1061 . 120.0 no
C107 . C106 H1061 . 118.8 no
C106 . C107 C108 . 119.6(5) yes
C106 . C107 C125 . 117.6(4) yes
C108 . C107 C125 . 122.6(4) yes
C107 . C108 C109 . 111.0(4) yes
C107 . C108 H1081 . 109.4 no
C109 . C108 H1081 . 109.6 no
C107 . C108 H1082 . 107.2 no
C109 . C108 H1082 . 109.8 no
H1081 . C108 H1082 . 109.7 no
C108 . C109 C110 . 123.8(6) yes
C108 . C109 C126 . 120.3(4) yes
C110 . C109 C126 . 115.7(6) yes
C109 . C110 C111 . 122.4(7) yes
C109 . C110 H1101 . 118.1 no
C111 . C110 H1101 . 119.5 no
C110 . C111 C112 . 119.3(6) yes
C110 . C111 H1111 . 120.5 no
C112 . C111 H1111 . 120.2 no
C111 . C112 C113 . 122.6(7) yes
C111 . C112 H1121 . 120.5 no
C113 . C112 H1121 . 116.9 no
C112 . C113 C114 . 122.9(6) yes
C112 . C113 C126 . 116.1(7) yes
C114 . C113 C126 . 120.7(5) yes
C113 . C114 C115 . 108.8(5) yes
C113 . C114 H1141 . 109.1 no
C115 . C114 H1141 . 108.5 no
C113 . C114 H1142 . 109.9 no
C115 . C114 H1142 . 110.7 no
H1141 . C114 H1142 . 109.8 no
C114 . C115 C116 . 120.4(7) yes
C114 . C115 C127 . 120.4(6) yes
C116 . C115 C127 . 118.9(6) yes
C115 . C116 C117 . 121.3(8) yes
C115 . C116 H1161 . 120.1 no
C117 . C116 H1161 . 118.6 no
C116 . C117 C118 . 118.6(8) yes
C116 . C117 H1171 . 121.4 no
C118 . C117 H1171 . 120.0 no
C117 . C118 C119 . 122.3(6) yes
C117 . C118 H1181 . 119.5 no
C119 . C118 H1181 . 118.2 no
C118 . C119 C120 . 121.5(6) yes
C118 . C119 C127 . 118.5(7) yes
C120 . C119 C127 . 120.0(7) yes
C119 . C120 C121 . 110.6(5) yes
C119 . C120 H1201 . 106.8 no
C121 . C120 H1201 . 108.3 no
C119 . C120 H1202 . 109.6 no
C121 . C120 H1202 . 112.9 no
H1201 . C120 H1202 . 108.4 no
C120 . C121 C122 . 121.1(7) yes
C120 . C121 C128 . 120.6(5) yes
C122 . C121 C128 . 118.2(6) yes
C121 . C122 C123 . 120.1(8) yes
C121 . C122 H1221 . 120.3 no
C123 . C122 H1221 . 119.6 no
C122 . C123 C124 . 119.4(6) yes
C122 . C123 H1231 . 120.7 no
C124 . C123 H1231 . 119.9 no
C123 . C124 C101 . 120.8(6) yes
C123 . C124 H1241 . 120.3 no
C101 . C124 H1241 . 119.0 no
C103 . C125 C107 . 122.4(4) yes
C103 . C125 O129 . 119.6(4) yes
C107 . C125 O129 . 118.0(4) yes
C113 . C126 C109 . 123.5(5) yes
C113 . C126 O133 . 118.6(5) yes
C109 . C126 O133 . 117.6(4) yes
C119 . C127 C115 . 120.3(7) yes
C119 . C127 O137 . 120.6(7) yes
C115 . C127 O137 . 119.0(5) yes
C101 . C128 C121 . 121.9(5) yes
C101 . C128 O141 . 118.9(5) yes
C121 . C128 O141 . 118.9(5) yes
C125 . O129 C130 . 109.3(4) yes
C125 . O129 C330 . 110.4(4) yes
O129 . C130 C131 . 108.3(5) yes
O129 . C130 H1302 . 110.0 no
C131 . C130 H1302 . 109.5 no
O129 . C130 H1301 . 110.7 no
C131 . C130 H1301 . 109.1 no
H1302 . C130 H1301 . 109.3 no
C130 . C131 C132 . 112.1(5) yes
C130 . C131 H1311 . 110.3 no
C132 . C131 H1311 . 111.3 no
C130 . C131 H1312 . 105.4 no
C132 . C131 H1312 . 107.6 no
H1311 . C131 H1312 . 109.9 no
C131 . C132 H1323 . 108.9 no
C131 . C132 H1321 . 108.3 no
H1323 . C132 H1321 . 110.0 no
C131 . C132 H1322 . 111.0 no
H1323 . C132 H1322 . 108.9 no
H1321 . C132 H1322 . 109.8 no
C126 . O133 C134 . 116.0(4) yes
O133 . C134 C135 . 113.4(5) yes
O133 . C134 H1341 . 110.2 no
C135 . C134 H1341 . 106.2 no
O133 . C134 H1342 . 109.7 no
C135 . C134 H1342 . 108.5 no
H1341 . C134 H1342 . 108.8 no
C134 . C135 C136 . 109.5(5) yes
C134 . C135 H1352 . 110.0 no
C136 . C135 H1352 . 108.8 no
C134 . C135 H1351 . 108.7 no
C136 . C135 H1351 . 109.4 no
H1352 . C135 H1351 . 110.4 no
C135 . C136 H1361 . 111.5 no
C135 . C136 H1362 . 108.3 no
H1361 . C136 H1362 . 108.8 no
C135 . C136 H1363 . 107.9 no
H1361 . C136 H1363 . 110.5 no
H1362 . C136 H1363 . 109.8 no
C127 . O137 C138 . 111.2(5) yes
C127 . O137 C338 . 115.3(12) yes
O137 . C138 C139 . 108.2(4) yes
O137 . C138 H1382 . 109.9 no
C139 . C138 H1382 . 110.3 no
O137 . C138 H1381 . 109.8 no
C139 . C138 H1381 . 110.2 no
H1382 . C138 H1381 . 108.3 no
C138 . C139 C140 . 111.0(5) yes
C138 . C139 H1392 . 111.5 no
C140 . C139 H1392 . 109.3 no
C138 . C139 H1391 . 106.7 no
C140 . C139 H1391 . 110.4 no
H1392 . C139 H1391 . 107.9 no
C139 . C140 H1401 . 108.1 no
C139 . C140 H1402 . 111.1 no
H1401 . C140 H1402 . 109.8 no
C139 . C140 H1403 . 109.3 no
H1401 . C140 H1403 . 108.6 no
H1402 . C140 H1403 . 109.8 no
C128 . O141 C142 . 115.8(4) yes
O141 . C142 C143 . 111.6(5) yes
O141 . C142 H1421 . 111.0 no
C143 . C142 H1421 . 110.6 no
O141 . C142 H1422 . 107.9 no
C143 . C142 H1422 . 108.0 no
H1421 . C142 H1422 . 107.5 no
C142 . C143 C144 . 111.3(6) yes
C142 . C143 H1431 . 108.9 no
C144 . C143 H1431 . 109.0 no
C142 . C143 H1432 . 108.3 no
C144 . C143 H1432 . 111.0 no
H1431 . C143 H1432 . 108.3 no
C143 . C144 H1443 . 108.4 no
C143 . C144 H1442 . 110.0 no
H1443 . C144 H1442 . 110.8 no
C143 . C144 H1441 . 107.8 no
H1443 . C144 H1441 . 110.7 no
H1442 . C144 H1441 . 109.2 no
C104 . Hg145 Cl146 . 178.14(12) yes
Hg45 . Cl146 Hg45 8_646 166.11(4) yes
Hg45 . Cl146 Hg145 . 97.79(4) yes
Hg45 8_646 Cl146 Hg145 . 95.85(4) yes
O41 . C242 C243 . 108.4(5) yes
O41 . C242 H2422 . 110.3 no
C243 . C242 H2422 . 109.6 no
O41 . C242 H2421 . 110.1 no
C243 . C242 H2421 . 109.8 no
H2422 . C242 H2421 . 108.6 no
C242 . C243 C244 . 111.2(5) yes
C242 . C243 H2431 . 109.9 no
C244 . C243 H2431 . 109.2 no
C242 . C243 H2432 . 107.7 no
C244 . C243 H2432 . 109.3 no
H2431 . C243 H2432 . 109.5 no
C243 . C244 H2441 . 108.2 no
C243 . C244 H2442 . 110.5 no
H2441 . C244 H2442 . 109.8 no
C243 . C244 H2443 . 108.2 no
H2441 . C244 H2443 . 110.0 no
H2442 . C244 H2443 . 110.2 no
O129 . C330 C331 . 109.8(5) yes
O129 . C330 H3302 . 108.5 no
C331 . C330 H3302 . 108.3 no
O129 . C330 H3301 . 110.7 no
C331 . C330 H3301 . 109.5 no
H3302 . C330 H3301 . 109.9 no
C330 . C331 C332 . 112.4(5) yes
C330 . C331 H3311 . 108.1 no
C332 . C331 H3311 . 107.6 no
C330 . C331 H3312 . 109.4 no
C332 . C331 H3312 . 108.7 no
H3311 . C331 H3312 . 110.6 no
C331 . C332 H3321 . 108.8 no
C331 . C332 H3323 . 107.5 no
H3321 . C332 H3323 . 109.7 no
C331 . C332 H3322 . 109.3 no
H3321 . C332 H3322 . 110.6 no
H3323 . C332 H3322 . 110.9 no
O137 . C338 C339 . 108.3(5) yes
O137 . C338 H3382 . 111.3 no
C339 . C338 H3382 . 99.2 no
O137 . C338 H3381 . 113.3 no
C339 . C338 H3381 . 114.8 no
H3382 . C338 H3381 . 109.0 no
C338 . C339 C340 . 111.1(5) yes
C338 . C339 H3391 . 114.4 no
C340 . C339 H3391 . 99.7 no
C338 . C339 H3392 . 113.8 no
C340 . C339 H3392 . 107.6 no
H3391 . C339 H3392 . 109.1 no
C339 . C340 H3401 . 117.0 no
C339 . C340 H3403 . 112.2 no
H3401 . C340 H3403 . 109.4 no
C339 . C340 H3402 . 98.4 no
H3401 . C340 H3402 . 109.6 no
H3403 . C340 H3402 . 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.505(7) yes
C1 C24 . 1.398(6) yes
C1 C28 . 1.398(7) yes
C2 C3 . 1.526(5) yes
C2 H21 . 0.970 no
C2 H22 . 0.975 no
C3 C4 . 1.398(6) yes
C3 C25 . 1.398(5) yes
C4 C5 . 1.390(5) yes
C4 Hg45 . 2.072(4) yes
C5 C6 . 1.383(6) yes
C5 H51 . 0.940 no
C6 C7 . 1.393(6) yes
C6 H61 . 0.919 no
C7 C8 . 1.532(5) yes
C7 C25 . 1.400(5) yes
C8 C9 . 1.511(6) yes
C8 H82 . 0.961 no
C8 H81 . 0.945 no
C9 C10 . 1.399(6) yes
C9 C26 . 1.403(6) yes
C10 C11 . 1.384(7) yes
C10 H101 . 0.923 no
C11 C12 . 1.389(8) yes
C11 H111 . 0.933 no
C12 C13 . 1.390(6) yes
C12 H121 . 0.942 no
C13 C14 . 1.520(6) yes
C13 C26 . 1.396(6) yes
C14 C15 . 1.530(7) yes
C14 H142 . 0.984 no
C14 H141 . 0.974 no
C15 C16 . 1.388(7) yes
C15 C27 . 1.398(6) yes
C16 C17 . 1.374(8) yes
C16 H161 . 0.924 no
C17 C18 . 1.373(8) yes
C17 H171 . 0.935 no
C18 C19 . 1.379(7) yes
C18 H181 . 0.923 no
C19 C20 . 1.527(6) yes
C19 C27 . 1.387(7) yes
C20 C21 . 1.519(8) yes
C20 H201 . 0.979 no
C20 H202 . 0.976 no
C21 C22 . 1.403(7) yes
C21 C28 . 1.393(7) yes
C22 C23 . 1.374(9) yes
C22 H221 . 0.936 no
C23 C24 . 1.386(9) yes
C23 H231 . 0.930 no
C24 H241 . 0.925 no
C25 O29 . 1.396(5) yes
C26 O33 . 1.371(5) yes
C27 O37 . 1.394(5) yes
C28 O41 . 1.386(5) yes
O29 C30 . 1.433(5) yes
C30 C31 . 1.517(7) yes
C30 H302 . 0.971 no
C30 H301 . 0.976 no
C31 C32 . 1.511(8) yes
C31 H311 . 0.976 no
C31 H312 . 0.988 no
C32 H322 . 0.960 no
C32 H323 . 0.962 no
C32 H321 . 0.953 no
O33 C34 . 1.445(6) yes
C34 C35 . 1.505(9) yes
C34 H341 . 0.978 no
C34 H342 . 0.965 no
C35 C36 . 1.510(9) yes
C35 H351 . 0.970 no
C35 H352 . 0.974 no
C36 H362 . 0.956 no
C36 H361 . 0.966 no
C36 H363 . 0.964 no
O37 C38 . 1.441(6) yes
C38 C39 . 1.503(8) yes
C38 H381 . 0.993 no
C38 H382 . 0.975 no
C39 C40 . 1.534(8) yes
C39 H392 . 0.973 no
C39 H391 . 0.974 no
C40 H403 . 0.967 no
C40 H402 . 0.971 no
C40 H401 . 0.966 no
O41 C42 . 1.446(4) yes
O41 C242 . 1.470(5) yes
C42 C43 . 1.500(4) yes
C42 H421 . 0.965 no
C42 H422 . 0.967 no
C43 C44 . 1.541(4) yes
C43 H432 . 0.974 no
C43 H431 . 0.960 no
C44 H443 . 0.961 no
C44 H442 . 0.958 no
C44 H441 . 0.963 no
Hg45 Cl146 8_656 3.3201(12) yes
Hg45 Cl46 . 2.3206(11) yes
Hg45 Cl146 . 3.2760(12) yes
C101 C102 . 1.513(8) yes
C101 C124 . 1.381(7) yes
C101 C128 . 1.393(7) yes
C102 C103 . 1.514(7) yes
C102 H1022 . 0.970 no
C102 H1021 . 0.978 no
C103 C104 . 1.395(6) yes
C103 C125 . 1.401(6) yes
C104 C105 . 1.394(6) yes
C104 Hg145 . 2.064(4) yes
C105 C106 . 1.391(6) yes
C105 H1051 . 0.913 no
C106 C107 . 1.390(6) yes
C106 H1061 . 0.951 no
C107 C108 . 1.536(6) yes
C107 C125 . 1.393(7) yes
C108 C109 . 1.474(8) yes
C108 H1081 . 0.963 no
C108 H1082 . 0.981 no
C109 C110 . 1.408(7) yes
C109 C126 . 1.400(7) yes
C110 C111 . 1.372(13) yes
C110 H1101 . 0.936 no
C111 C112 . 1.365(14) yes
C111 H1111 . 0.937 no
C112 C113 . 1.396(9) yes
C112 H1121 . 0.932 no
C113 C114 . 1.515(10) yes
C113 C126 . 1.404(7) yes
C114 C115 . 1.533(7) yes
C114 H1141 . 0.971 no
C114 H1142 . 0.966 no
C115 C116 . 1.382(10) yes
C115 C127 . 1.407(10) yes
C116 C117 . 1.410(9) yes
C116 H1161 . 0.917 no
C117 C118 . 1.374(12) yes
C117 H1171 . 0.926 no
C118 C119 . 1.384(11) yes
C118 H1181 . 0.933 no
C119 C120 . 1.528(11) yes
C119 C127 . 1.416(8) yes
C120 C121 . 1.518(9) yes
C120 H1201 . 0.977 no
C120 H1202 . 0.962 no
C121 C122 . 1.414(8) yes
C121 C128 . 1.374(9) yes
C122 C123 . 1.397(12) yes
C122 H1221 . 0.936 no
C123 C124 . 1.391(11) yes
C123 H1231 . 0.933 no
C124 H1241 . 0.936 no
C125 O129 . 1.398(5) yes
C126 O133 . 1.378(5) yes
C127 O137 . 1.381(8) yes
C128 O141 . 1.384(6) yes
O129 C130 . 1.459(5) yes
O129 C330 . 1.459(5) yes
C130 C131 . 1.494(5) yes
C130 H1302 . 0.981 no
C130 H1301 . 0.976 no
C131 C132 . 1.532(5) yes
C131 H1311 . 0.968 no
C131 H1312 . 0.969 no
C132 H1323 . 0.958 no
C132 H1321 . 0.952 no
C132 H1322 . 0.952 no
O133 C134 . 1.435(6) yes
C134 C135 . 1.476(8) yes
C134 H1341 . 0.973 no
C134 H1342 . 0.986 no
C135 C136 . 1.540(9) yes
C135 H1352 . 0.982 no
C135 H1351 . 0.985 no
C136 H1361 . 0.960 no
C136 H1362 . 0.963 no
C136 H1363 . 0.971 no
O137 C138 . 1.458(4) yes
O137 C338 . 1.460(5) yes
C138 C139 . 1.504(5) yes
C138 H1382 . 0.967 no
C138 H1381 . 0.971 no
C139 C140 . 1.542(5) yes
C139 H1392 . 0.979 no
C139 H1391 . 0.974 no
C140 H1401 . 0.971 no
C140 H1402 . 0.974 no
C140 H1403 . 0.972 no
O141 C142 . 1.453(7) yes
C142 C143 . 1.503(8) yes
C142 H1421 . 0.973 no
C142 H1422 . 0.996 no
C143 C144 . 1.534(10) yes
C143 H1431 . 0.981 no
C143 H1432 . 0.967 no
C144 H1443 . 0.972 no
C144 H1442 . 0.962 no
C144 H1441 . 0.959 no
Hg145 Cl146 . 2.3469(11) yes
C242 C243 . 1.501(5) yes
C242 H2422 . 0.978 no
C242 H2421 . 0.972 no
C243 C244 . 1.541(5) yes
C243 H2431 . 0.977 no
C243 H2432 . 0.976 no
C244 H2441 . 0.991 no
C244 H2442 . 0.994 no
C244 H2443 . 0.992 no
C330 C331 . 1.491(5) yes
C330 H3302 . 0.972 no
C330 H3301 . 0.976 no
C331 C332 . 1.533(5) yes
C331 H3311 . 0.980 no
C331 H3312 . 0.983 no
C332 H3321 . 0.970 no
C332 H3323 . 0.973 no
C332 H3322 . 0.971 no
C338 C339 . 1.504(5) yes
C338 H3382 . 0.970 no
C338 H3381 . 0.973 no
C339 C340 . 1.539(5) yes
C339 H3391 . 0.971 no
C339 H3392 . 0.971 no
C340 H3401 . 0.962 no
C340 H3403 . 0.963 no
C340 H3402 . 0.961 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C132 H1322 C132 6_656 153.93(19) 0.952 2.229 3.112(11) yes
C242 H2422 O29 . 128.7(3) 0.978 2.256 2.967(11) yes
C43 H2421 C28 . 122.3(7) 1.188 2.392 3.189(11) yes
