#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013326.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_7013326
loop_
_publ_author_name
'Eisler, Dana J.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Tetraphosphinitoresorcinarene complexes: a new structural form for
 diphosphine mercury(ii) halide complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3567
_journal_paper_doi               10.1039/b306408p
_journal_year                    2003
_chemical_formula_sum            'C152 H164 Br8 Cl16 Hg4 O12 P4'
_chemical_formula_weight         4315.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9092(2)
_cell_length_b                   16.01720(10)
_cell_length_c                   39.1752(3)
_cell_measurement_temperature    200(2)
_cell_volume                     16356.1(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            116497
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.4442
_exptl_absorpt_correction_T_min  0.1518
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.968
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         37085
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+16.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                23419
_reflns_number_total             37085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306408p.txt
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.796754(10) -0.179017(18) 0.192212(7) 0.03861(7) Uani 1 1 d . . .
Hg2 Hg 0.651408(10) -0.199319(16) 0.153700(7) 0.03486(7) Uani 1 1 d . . .
Hg3 Hg 0.675844(11) -0.435959(17) -0.187272(8) 0.03932(7) Uani 1 1 d . . .
Hg4 Hg 0.811237(11) -0.484867(17) -0.137970(7) 0.03838(7) Uani 1 1 d . . .
Br1 Br 0.83806(3) -0.30478(5) 0.22580(2) 0.0542(2) Uani 1 1 d . . .
Br2 Br 0.60935(4) -0.32317(5) 0.17421(3) 0.0701(3) Uani 1 1 d . . .
Br3 Br 0.71187(3) -0.13492(5) 0.214968(19) 0.04680(19) Uani 1 1 d . . .
Br4 Br 0.73444(3) -0.26664(4) 0.137299(18) 0.03787(16) Uani 1 1 d . . .
Br5 Br 0.62705(3) -0.55958(5) -0.21832(2) 0.0550(2) Uani 1 1 d . . .
Br6 Br 0.82164(3) -0.63553(5) -0.12067(2) 0.0559(2) Uani 1 1 d . . .
Br8 Br 0.71751(3) -0.46821(5) -0.119713(19) 0.04327(17) Uani 1 1 d . . .
Br7 Br 0.76862(3) -0.44711(4) -0.206651(18) 0.03818(16) Uani 1 1 d . . .
P1 P 0.82827(6) -0.04722(11) 0.17470(4) 0.0282(4) Uani 1 1 d . . .
P2 P 0.60854(6) -0.08280(10) 0.11811(4) 0.0252(3) Uani 1 1 d . . .
P3 P 0.65778(6) -0.28793(10) -0.20000(4) 0.0290(4) Uani 1 1 d . . .
P4 P 0.87246(6) -0.36776(10) -0.12685(4) 0.0269(4) Uani 1 1 d . . .
O1 O 0.82077(14) -0.0427(3) 0.13250(10) 0.0272(9) Uani 1 1 d . . .
O2 O 0.63689(15) -0.0503(2) 0.08883(10) 0.0265(9) Uani 1 1 d . . .
O3 O 0.65048(17) 0.0302(2) 0.01056(11) 0.0319(10) Uani 1 1 d . . .
O4 O 0.7330(2) 0.0668(4) 0.01709(16) 0.0656(17) Uani 1 1 d . . .
O5 O 0.65707(16) -0.0175(3) -0.10811(11) 0.0296(10) Uani 1 1 d . . .
O6 O 0.57130(18) -0.0040(4) -0.12227(14) 0.0594(16) Uani 1 1 d . . .
O7 O 0.67254(16) -0.2255(3) -0.16684(10) 0.0311(10) Uani 1 1 d . . .
O8 O 0.85094(15) -0.2825(3) -0.11407(11) 0.0295(10) Uani 1 1 d . . .
O9 O 0.86370(16) -0.1069(3) -0.06110(11) 0.0328(10) Uani 1 1 d . . .
O10 O 0.78997(19) -0.0345(3) -0.08088(12) 0.0466(13) Uani 1 1 d . . .
O11 O 0.85996(16) 0.0083(3) 0.05079(11) 0.0314(10) Uani 1 1 d . . .
O12 O 0.94232(18) -0.0242(3) 0.07499(14) 0.0523(14) Uani 1 1 d . . .
C1A C 0.7767(2) -0.0700(4) 0.10785(15) 0.0239(13) Uani 1 1 d . . .
C2A C 0.7833(2) -0.1163(3) 0.07936(15) 0.0209(12) Uani 1 1 d . . .
C3A C 0.7393(2) -0.1373(3) 0.05363(15) 0.0225(13) Uani 1 1 d . . .
H3AA H 0.7432 -0.1663 0.0333 0.027 Uiso 1 1 calc R . .
C4A C 0.6901(2) -0.1181(4) 0.05608(15) 0.0237(13) Uani 1 1 d . . .
C5A C 0.6860(2) -0.0744(4) 0.08550(15) 0.0223(12) Uani 1 1 d . . .
C6A C 0.7280(2) -0.0486(3) 0.11116(15) 0.0231(13) Uani 1 1 d . . .
H6AA H 0.7238 -0.0167 0.1307 0.028 Uiso 1 1 calc R . .
C7A C 0.6443(2) -0.1428(3) 0.02606(14) 0.0197(12) Uani 1 1 d . . .
H7AA H 0.6134 -0.1142 0.0303 0.024 Uiso 1 1 calc R . .
C8A C 0.6345(2) -0.2373(4) 0.02657(16) 0.0272(14) Uani 1 1 d . . .
H8AA H 0.6081 -0.2533 0.0051 0.033 Uiso 1 1 calc R . .
H8AB H 0.6665 -0.2677 0.0264 0.033 Uiso 1 1 calc R . .
C9A C 0.6165(3) -0.2622(4) 0.05911(17) 0.0347(15) Uani 1 1 d . . .
H9AA H 0.6425 -0.2434 0.0803 0.042 Uiso 1 1 calc R . .
H9AB H 0.5842 -0.2322 0.0587 0.042 Uiso 1 1 calc R . .
C1Q C 0.60767(18) -0.3545(2) 0.06239(13) 0.0389(17) Uani 1 1 d G . .
C2Q C 0.64900(15) -0.4093(3) 0.06844(14) 0.053(2) Uani 1 1 d G . .
H2QA H 0.6827 -0.3885 0.0705 0.064 Uiso 1 1 calc R . .
C3Q C 0.6410(2) -0.4944(3) 0.07140(15) 0.068(3) Uani 1 1 d G . .
H3QA H 0.6693 -0.5319 0.0755 0.082 Uiso 1 1 calc R . .
C4Q C 0.5917(2) -0.5248(2) 0.06831(16) 0.071(3) Uani 1 1 d G . .
H4QA H 0.5863 -0.5830 0.0703 0.085 Uiso 1 1 calc R . .
C5Q C 0.55038(18) -0.4700(3) 0.06226(16) 0.076(3) Uani 1 1 d G . .
H5QA H 0.5167 -0.4908 0.0601 0.091 Uiso 1 1 calc R . .
C6Q C 0.55836(16) -0.3849(3) 0.05930(14) 0.052(2) Uani 1 1 d G . .
H6QA H 0.5301 -0.3474 0.0552 0.063 Uiso 1 1 calc R . .
C1E C 0.89636(12) -0.0363(3) 0.18997(12) 0.0336(15) Uani 1 1 d G . .
C2E C 0.92747(17) -0.0995(3) 0.18256(13) 0.054(2) Uani 1 1 d G . .
H2EA H 0.9125 -0.1461 0.1688 0.065 Uiso 1 1 calc R . .
C3E C 0.98040(16) -0.0947(3) 0.19536(15) 0.070(3) Uani 1 1 d G . .
H3EA H 1.0017 -0.1379 0.1903 0.083 Uiso 1 1 calc R . .
C4E C 1.00223(12) -0.0265(4) 0.21557(15) 0.073(3) Uani 1 1 d G . .
H4EA H 1.0384 -0.0232 0.2243 0.088 Uiso 1 1 calc R . .
C5E C 0.97113(18) 0.0368(3) 0.22297(15) 0.078(3) Uani 1 1 d G . .
H5EA H 0.9861 0.0833 0.2368 0.093 Uiso 1 1 calc R . .
C6E C 0.91819(17) 0.0319(3) 0.21017(14) 0.057(2) Uani 1 1 d G . .
H6EA H 0.8969 0.0751 0.2152 0.069 Uiso 1 1 calc R . .
C1F C 0.80179(17) 0.0461(2) 0.18807(11) 0.0306(15) Uani 1 1 d G . .
C2F C 0.79756(19) 0.1174(3) 0.16735(9) 0.0492(19) Uani 1 1 d G . .
H2FA H 0.8044 0.1147 0.1447 0.059 Uiso 1 1 calc R . .
C3F C 0.7833(2) 0.1928(2) 0.17973(13) 0.061(2) Uani 1 1 d G . .
H3FA H 0.7804 0.2416 0.1656 0.074 Uiso 1 1 calc R . .
C4F C 0.7732(2) 0.1968(2) 0.21283(14) 0.064(2) Uani 1 1 d G . .
H4FA H 0.7635 0.2483 0.2213 0.077 Uiso 1 1 calc R . .
C5F C 0.77747(19) 0.1254(3) 0.23354(10) 0.058(2) Uani 1 1 d G . .
H5FA H 0.7706 0.1282 0.2562 0.069 Uiso 1 1 calc R . .
C6F C 0.79174(18) 0.0501(3) 0.22117(10) 0.0406(17) Uani 1 1 d G . .
H6FA H 0.7946 0.0013 0.2353 0.049 Uiso 1 1 calc R . .
C1G C 0.54514(12) -0.1074(3) 0.09248(10) 0.0291(14) Uani 1 1 d G . .
C2G C 0.51794(16) -0.1728(2) 0.10255(10) 0.0440(18) Uani 1 1 d G . .
H2GA H 0.5332 -0.2053 0.1227 0.053 Uiso 1 1 calc R . .
C3G C 0.46839(15) -0.1905(2) 0.08317(13) 0.052(2) Uani 1 1 d G . .
H3GA H 0.4498 -0.2352 0.0901 0.062 Uiso 1 1 calc R . .
C4G C 0.44605(12) -0.1428(3) 0.05370(12) 0.0453(19) Uani 1 1 d G . .
H4GA H 0.4122 -0.1549 0.0405 0.054 Uiso 1 1 calc R . .
C5G C 0.47324(15) -0.0774(3) 0.04363(9) 0.0402(17) Uani 1 1 d G . .
H5GA H 0.4580 -0.0448 0.0235 0.048 Uiso 1 1 calc R . .
C6G C 0.52279(14) -0.0597(2) 0.06301(10) 0.0345(15) Uani 1 1 d G . .
H6GA H 0.5414 -0.0150 0.0561 0.041 Uiso 1 1 calc R . .
C1H C 0.60095(16) 0.0073(2) 0.14347(12) 0.0298(14) Uani 1 1 d G . .
C2H C 0.55230(13) 0.0348(3) 0.14436(13) 0.054(2) Uani 1 1 d G . .
H2HA H 0.5228 0.0059 0.1314 0.064 Uiso 1 1 calc R . .
C3H C 0.54683(15) 0.1046(3) 0.16421(14) 0.070(3) Uani 1 1 d G . .
H3HA H 0.5136 0.1234 0.1648 0.084 Uiso 1 1 calc R . .
C4H C 0.59003(19) 0.1469(3) 0.18317(14) 0.056(2) Uani 1 1 d G . .
H4HA H 0.5863 0.1945 0.1967 0.067 Uiso 1 1 calc R . .
C5H C 0.63868(16) 0.1193(3) 0.18227(14) 0.071(3) Uani 1 1 d G . .
H5HA H 0.6682 0.1482 0.1952 0.086 Uiso 1 1 calc R . .
C6H C 0.64414(13) 0.0496(3) 0.16242(14) 0.063(3) Uani 1 1 d G . .
H6HA H 0.6774 0.0308 0.1618 0.076 Uiso 1 1 calc R . .
C1B C 0.6542(2) -0.0270(3) -0.01592(15) 0.0233(13) Uani 1 1 d . . .
C2B C 0.6511(2) -0.1123(4) -0.00952(15) 0.0234(13) Uani 1 1 d . . .
C3B C 0.6511(2) -0.1650(4) -0.03769(15) 0.0241(13) Uani 1 1 d . . .
H3BA H 0.6496 -0.2235 -0.0340 0.029 Uiso 1 1 calc R . .
C4B C 0.6531(2) -0.1373(4) -0.07116(15) 0.0237(13) Uani 1 1 d . . .
C5B C 0.6550(2) -0.0517(4) -0.07550(15) 0.0239(13) Uani 1 1 d . . .
C6B C 0.6560(2) 0.0038(4) -0.04839(16) 0.0295(14) Uani 1 1 d . . .
H6BA H 0.6578 0.0622 -0.0521 0.035 Uiso 1 1 calc R . .
C7B C 0.6507(2) -0.1947(4) -0.10207(16) 0.0251(13) Uani 1 1 d . . .
H7BA H 0.6355 -0.1613 -0.1237 0.030 Uiso 1 1 calc R . .
C8B C 0.6166(2) -0.2721(4) -0.10381(16) 0.0297(14) Uani 1 1 d . . .
H8BA H 0.6275 -0.3034 -0.0814 0.036 Uiso 1 1 calc R . .
H8BB H 0.6214 -0.3090 -0.1230 0.036 Uiso 1 1 calc R . .
C9B C 0.5588(2) -0.2496(5) -0.11033(17) 0.0416(18) Uani 1 1 d . . .
H9BA H 0.5531 -0.1949 -0.1224 0.050 Uiso 1 1 calc R . .
H9BB H 0.5387 -0.2916 -0.1266 0.050 Uiso 1 1 calc R . .
C1R C 0.53777(16) -0.2451(3) -0.07829(9) 0.0352(16) Uani 1 1 d G . .
C2R C 0.52876(17) -0.3187(2) -0.06199(11) 0.0387(16) Uani 1 1 d G . .
H2RA H 0.5358 -0.3710 -0.0712 0.046 Uiso 1 1 calc R . .
C3R C 0.50948(18) -0.3157(2) -0.03222(11) 0.0421(17) Uani 1 1 d G . .
H3RA H 0.5033 -0.3660 -0.0211 0.051 Uiso 1 1 calc R . .
C4R C 0.49922(17) -0.2391(3) -0.01874(10) 0.0470(19) Uani 1 1 d G . .
H4RA H 0.4860 -0.2370 0.0016 0.056 Uiso 1 1 calc R . .
C5R C 0.50823(17) -0.1655(2) -0.03504(12) 0.0429(18) Uani 1 1 d G . .
H5RA H 0.5012 -0.1132 -0.0258 0.052 Uiso 1 1 calc R . .
C6R C 0.52750(17) -0.1685(2) -0.06482(12) 0.0428(18) Uani 1 1 d G . .
H6RA H 0.5337 -0.1182 -0.0760 0.051 Uiso 1 1 calc R . .
C1I C 0.6932(3) 0.0791(4) 0.02340(19) 0.0437(18) Uani 1 1 d . . .
C2I C 0.6809(4) 0.1499(6) 0.0453(3) 0.082(3) Uani 1 1 d . . .
H2IA H 0.6658 0.1884 0.0253 0.099 Uiso 1 1 calc R . .
C3I C 0.6388(4) 0.1479(6) 0.0599(3) 0.082(3) Uani 1 1 d . . .
H3IA H 0.6423 0.0981 0.0753 0.098 Uiso 1 1 calc R . .
H3IB H 0.6077 0.1395 0.0404 0.098 Uiso 1 1 calc R . .
C4I C 0.6295(4) 0.2220(7) 0.0809(3) 0.086(3) Uani 1 1 d . . .
H4IA H 0.6037 0.2582 0.0653 0.104 Uiso 1 1 calc R . .
H4IB H 0.6142 0.2017 0.0999 0.104 Uiso 1 1 calc R . .
C5I C 0.6731(4) 0.2722(7) 0.0967(4) 0.124(5) Uani 1 1 d . . .
H5IA H 0.6606 0.3297 0.0988 0.149 Uiso 1 1 calc R . .
H5IB H 0.6872 0.2512 0.1209 0.149 Uiso 1 1 calc R . .
C6I C 0.7137(4) 0.2776(7) 0.0805(3) 0.105(4) Uani 1 1 d . . .
H6IA H 0.7452 0.2917 0.0987 0.126 Uiso 1 1 calc R . .
H6IB H 0.7066 0.3245 0.0635 0.126 Uiso 1 1 calc R . .
C7I C 0.7244(4) 0.2005(7) 0.0612(4) 0.123(6) Uani 1 1 d . . .
H7IA H 0.7411 0.2182 0.0425 0.148 Uiso 1 1 calc R . .
H7IB H 0.7493 0.1654 0.0780 0.148 Uiso 1 1 calc R . .
C1J C 0.6109(2) 0.0082(4) -0.12945(17) 0.0331(15) Uani 1 1 d . . .
C2J C 0.6186(3) 0.0499(4) -0.16173(17) 0.0377(16) Uani 1 1 d . . .
H2JA H 0.5851 0.0756 -0.1742 0.045 Uiso 1 1 calc R . .
C3J C 0.6328(4) -0.0124(5) -0.1867(2) 0.071(3) Uani 1 1 d . . .
H3JA H 0.6064 -0.0568 -0.1923 0.086 Uiso 1 1 calc R . .
H3JB H 0.6660 -0.0388 -0.1752 0.086 Uiso 1 1 calc R . .
C4J C 0.6370(4) 0.0318(6) -0.2214(2) 0.075(3) Uani 1 1 d . . .
H4JA H 0.6469 -0.0093 -0.2374 0.090 Uiso 1 1 calc R . .
H4JB H 0.6034 0.0560 -0.2335 0.090 Uiso 1 1 calc R . .
C5J C 0.6763(4) 0.0986(6) -0.2125(2) 0.075(3) Uani 1 1 d . . .
H5JA H 0.6795 0.1263 -0.2345 0.090 Uiso 1 1 calc R . .
H5JB H 0.7099 0.0735 -0.2011 0.090 Uiso 1 1 calc R . .
C6J C 0.6625(4) 0.1639(6) -0.1879(2) 0.077(3) Uani 1 1 d . . .
H6JA H 0.6295 0.1911 -0.1993 0.092 Uiso 1 1 calc R . .
H6JB H 0.6894 0.2074 -0.1822 0.092 Uiso 1 1 calc R . .
C7J C 0.6581(3) 0.1189(5) -0.1541(2) 0.059(2) Uani 1 1 d . . .
H7JA H 0.6919 0.0950 -0.1421 0.071 Uiso 1 1 calc R . .
H7JB H 0.6485 0.1598 -0.1379 0.071 Uiso 1 1 calc R . .
C1C C 0.7137(2) -0.2382(4) -0.13721(15) 0.0253(13) Uani 1 1 d . . .
C2C C 0.7048(2) -0.2199(3) -0.10447(15) 0.0232(13) Uani 1 1 d . . .
C3C C 0.7459(2) -0.2284(4) -0.07493(16) 0.0257(13) Uani 1 1 d . . .
H3CA H 0.7404 -0.2166 -0.0524 0.031 Uiso 1 1 calc R . .
C4C C 0.7941(2) -0.2533(4) -0.07716(15) 0.0236(13) Uani 1 1 d . . .
C5C C 0.8013(2) -0.2675(3) -0.11056(15) 0.0229(13) Uani 1 1 d . . .
C6C C 0.7611(2) -0.2595(4) -0.14063(16) 0.0280(14) Uani 1 1 d . . .
H6CA H 0.7667 -0.2689 -0.1633 0.034 Uiso 1 1 calc R . .
C7C C 0.8369(2) -0.2675(4) -0.04405(15) 0.0291(14) Uani 1 1 d . . .
H7CA H 0.8699 -0.2708 -0.0514 0.035 Uiso 1 1 calc R . .
C8C C 0.8265(4) -0.3564(5) -0.02986(19) 0.062(3) Uani 1 1 d . . .
H8CA H 0.7986 -0.3508 -0.0176 0.074 Uiso 1 1 calc R . .
H8CB H 0.8138 -0.3935 -0.0504 0.074 Uiso 1 1 calc R . .
C9C C 0.8693(3) -0.3969(6) -0.0063(2) 0.068(3) Uani 1 1 d . . .
H9CA H 0.8800 -0.3657 0.0162 0.082 Uiso 1 1 calc R . .
H9CB H 0.8989 -0.4004 -0.0170 0.082 Uiso 1 1 calc R . .
C1S C 0.8504(3) -0.4845(3) 0.00010(18) 0.094(4) Uani 1 1 d G . .
C2S C 0.8570(3) -0.5495(4) -0.02190(15) 0.090(4) Uani 1 1 d G . .
H2SA H 0.8692 -0.5382 -0.0422 0.108 Uiso 1 1 calc R . .
C3S C 0.8457(3) -0.6310(3) -0.01422(18) 0.090(4) Uani 1 1 d G . .
H3SA H 0.8502 -0.6754 -0.0293 0.108 Uiso 1 1 calc R . .
C4S C 0.8278(3) -0.6475(3) 0.0155(2) 0.115(5) Uani 1 1 d G . .
H4SA H 0.8201 -0.7032 0.0207 0.138 Uiso 1 1 calc R . .
C5S C 0.8212(3) -0.5826(5) 0.03746(16) 0.111(4) Uani 1 1 d G . .
H5SA H 0.8090 -0.5939 0.0577 0.134 Uiso 1 1 calc R . .
C6S C 0.8325(3) -0.5011(4) 0.02978(17) 0.108(4) Uani 1 1 d G . .
H6SA H 0.8280 -0.4567 0.0448 0.129 Uiso 1 1 calc R . .
C1K C 0.69045(16) -0.2504(2) -0.23135(9) 0.0302(14) Uani 1 1 d G . .
C2K C 0.68685(16) -0.2975(2) -0.26167(11) 0.0360(16) Uani 1 1 d G . .
H2KA H 0.6678 -0.3481 -0.2650 0.043 Uiso 1 1 calc R . .
C3K C 0.71114(18) -0.2707(3) -0.28714(9) 0.0456(19) Uani 1 1 d G . .
H3KA H 0.7087 -0.3028 -0.3079 0.055 Uiso 1 1 calc R . .
C4K C 0.73903(17) -0.1967(3) -0.28230(11) 0.0460(19) Uani 1 1 d G . .
H4KA H 0.7556 -0.1783 -0.2997 0.055 Uiso 1 1 calc R . .
C5K C 0.74263(17) -0.1496(2) -0.25198(12) 0.0477(19) Uani 1 1 d G . .
H5KA H 0.7617 -0.0990 -0.2487 0.057 Uiso 1 1 calc R . .
C6K C 0.71834(18) -0.1765(2) -0.22651(9) 0.0375(16) Uani 1 1 d G . .
H6KA H 0.7208 -0.1443 -0.2058 0.045 Uiso 1 1 calc R . .
C1L C 0.59136(12) -0.2641(3) -0.21680(12) 0.0344(16) Uani 1 1 d G . .
C2L C 0.55463(18) -0.3135(3) -0.20715(13) 0.054(2) Uani 1 1 d G . .
H2LA H 0.5649 -0.3603 -0.1922 0.065 Uiso 1 1 calc R . .
C3L C 0.50286(16) -0.2945(4) -0.21945(15) 0.075(3) Uani 1 1 d G . .
H3LA H 0.4778 -0.3282 -0.2129 0.090 Uiso 1 1 calc R . .
C4L C 0.48783(13) -0.2260(4) -0.24140(14) 0.068(3) Uani 1 1 d G . .
H4LA H 0.4525 -0.2130 -0.2498 0.081 Uiso 1 1 calc R . .
C5L C 0.52457(19) -0.1766(3) -0.25105(13) 0.064(2) Uani 1 1 d G . .
H5LA H 0.5143 -0.1298 -0.2661 0.076 Uiso 1 1 calc R . .
C6L C 0.57633(16) -0.1956(3) -0.23875(13) 0.049(2) Uani 1 1 d G . .
H6LA H 0.6014 -0.1619 -0.2453 0.059 Uiso 1 1 calc R . .
C1M C 0.89531(15) -0.3318(3) -0.16366(9) 0.0285(14) Uani 1 1 d G . .
C2M C 0.87007(15) -0.2673(3) -0.18474(12) 0.0424(18) Uani 1 1 d G . .
H2MA H 0.8410 -0.2416 -0.1795 0.051 Uiso 1 1 calc R . .
C3M C 0.88731(17) -0.2404(3) -0.21353(11) 0.052(2) Uani 1 1 d G . .
H3MA H 0.8701 -0.1964 -0.2279 0.062 Uiso 1 1 calc R . .
C4M C 0.92978(18) -0.2781(3) -0.22124(10) 0.049(2) Uani 1 1 d G . .
H4MA H 0.9416 -0.2597 -0.2409 0.059 Uiso 1 1 calc R . .
C5M C 0.95501(15) -0.3426(3) -0.20016(12) 0.0471(19) Uani 1 1 d G . .
H5MA H 0.9840 -0.3683 -0.2054 0.057 Uiso 1 1 calc R . .
C6M C 0.93778(15) -0.3694(2) -0.17137(11) 0.0373(16) Uani 1 1 d G . .
H6MA H 0.9550 -0.4135 -0.1570 0.045 Uiso 1 1 calc R . .
C1N C 0.92839(14) -0.3911(3) -0.09278(10) 0.0301(14) Uani 1 1 d G . .
C2N C 0.96147(17) -0.3274(2) -0.07742(12) 0.0448(18) Uani 1 1 d G . .
H2NA H 0.9543 -0.2713 -0.0851 0.054 Uiso 1 1 calc R . .
C3N C 1.00500(16) -0.3455(3) -0.05089(12) 0.053(2) Uani 1 1 d G . .
H3NA H 1.0276 -0.3019 -0.0404 0.063 Uiso 1 1 calc R . .
C4N C 1.01543(15) -0.4275(3) -0.03971(11) 0.057(2) Uani 1 1 d G . .
H4NA H 1.0452 -0.4399 -0.0216 0.068 Uiso 1 1 calc R . .
C5N C 0.98235(18) -0.4912(2) -0.05507(12) 0.057(2) Uani 1 1 d G . .
H5NA H 0.9895 -0.5472 -0.0474 0.068 Uiso 1 1 calc R . .
C6N C 0.93883(16) -0.4731(2) -0.08160(12) 0.0405(17) Uani 1 1 d G . .
H6NA H 0.9162 -0.5167 -0.0921 0.049 Uiso 1 1 calc R . .
C1D C 0.8542(2) -0.1163(4) -0.02783(16) 0.0302(14) Uani 1 1 d . . .
C2D C 0.8416(2) -0.1961(4) -0.01797(16) 0.0261(13) Uani 1 1 d . . .
C3D C 0.8358(2) -0.2039(4) 0.01583(15) 0.0246(13) Uani 1 1 d . . .
H3DA H 0.8265 -0.2569 0.0232 0.029 Uiso 1 1 calc R . .
C4D C 0.8429(2) -0.1380(4) 0.03988(15) 0.0231(13) Uani 1 1 d . . .
C5D C 0.8555(2) -0.0615(4) 0.02831(16) 0.0256(13) Uani 1 1 d . . .
C6D C 0.8606(2) -0.0490(4) -0.00512(17) 0.0346(15) Uani 1 1 d . . .
H6DA H 0.8685 0.0047 -0.0126 0.041 Uiso 1 1 calc R . .
C7D C 0.8361(2) -0.1468(4) 0.07719(15) 0.0261(13) Uani 1 1 d . . .
H7DA H 0.8617 -0.1083 0.0923 0.031 Uiso 1 1 calc R . .
C8D C 0.8465(2) -0.2340(4) 0.09374(16) 0.0296(14) Uani 1 1 d . . .
H8DA H 0.8237 -0.2748 0.0785 0.035 Uiso 1 1 calc R . .
H8DB H 0.8380 -0.2338 0.1169 0.035 Uiso 1 1 calc R . .
C9D C 0.9024(2) -0.2624(4) 0.09885(17) 0.0323(15) Uani 1 1 d . . .
H9DA H 0.9098 -0.2683 0.0754 0.039 Uiso 1 1 calc R . .
H9DB H 0.9254 -0.2186 0.1119 0.039 Uiso 1 1 calc R . .
C1T C 0.91439(17) -0.3438(2) 0.11847(10) 0.0337(15) Uani 1 1 d G . .
C2T C 0.9271(2) -0.4144(3) 0.10183(9) 0.051(2) Uani 1 1 d G . .
H2TA H 0.9276 -0.4120 0.0777 0.061 Uiso 1 1 calc R . .
C3T C 0.9391(2) -0.4886(2) 0.12051(13) 0.062(2) Uani 1 1 d G . .
H3TA H 0.9478 -0.5368 0.1091 0.075 Uiso 1 1 calc R . .
C4T C 0.9384(2) -0.4921(2) 0.15583(13) 0.055(2) Uani 1 1 d G . .
H4TA H 0.9466 -0.5427 0.1686 0.066 Uiso 1 1 calc R . .
C5T C 0.92565(19) -0.4215(3) 0.17248(9) 0.049(2) Uani 1 1 d G . .
H5TA H 0.9252 -0.4239 0.1966 0.059 Uiso 1 1 calc R . .
C6T C 0.91367(18) -0.3473(2) 0.15380(11) 0.0406(17) Uani 1 1 d G . .
H6TA H 0.9050 -0.2991 0.1652 0.049 Uiso 1 1 calc R . .
C1O C 0.8288(2) -0.0627(4) -0.08635(17) 0.0328(15) Uani 1 1 d . . .
C2O C 0.8464(2) -0.0581(4) -0.11978(16) 0.0321(15) Uani 1 1 d . . .
H2OA H 0.8502 -0.1167 -0.1276 0.039 Uiso 1 1 calc R . .
C3O C 0.8045(3) -0.0156(5) -0.14895(17) 0.0403(17) Uani 1 1 d . . .
H3OA H 0.7717 -0.0462 -0.1523 0.048 Uiso 1 1 calc R . .
H3OB H 0.7991 0.0425 -0.1420 0.048 Uiso 1 1 calc R . .
C4O C 0.8218(3) -0.0155(5) -0.18339(18) 0.0472(19) Uani 1 1 d . . .
H4OA H 0.7960 0.0140 -0.2019 0.057 Uiso 1 1 calc R . .
H4OB H 0.8242 -0.0738 -0.1913 0.057 Uiso 1 1 calc R . .
C5O C 0.8743(3) 0.0275(5) -0.17856(19) 0.0483(19) Uani 1 1 d . . .
H5OA H 0.8852 0.0245 -0.2009 0.058 Uiso 1 1 calc R . .
H5OB H 0.8712 0.0871 -0.1727 0.058 Uiso 1 1 calc R . .
C6O C 0.9139(3) -0.0139(5) -0.14956(19) 0.0468(19) Uani 1 1 d . . .
H6OA H 0.9469 0.0165 -0.1461 0.056 Uiso 1 1 calc R . .
H6OB H 0.9195 -0.0718 -0.1567 0.056 Uiso 1 1 calc R . .
C7O C 0.8979(3) -0.0158(5) -0.11465(18) 0.0412(17) Uani 1 1 d . . .
H7OA H 0.9239 -0.0464 -0.0967 0.049 Uiso 1 1 calc R . .
H7OB H 0.8958 0.0419 -0.1061 0.049 Uiso 1 1 calc R . .
C1P C 0.9066(2) 0.0203(4) 0.07366(17) 0.0315(15) Uani 1 1 d . . .
C2P C 0.9058(3) 0.0938(4) 0.09749(18) 0.0355(16) Uani 1 1 d . . .
H2PA H 0.8866 0.0753 0.1150 0.043 Uiso 1 1 calc R . .
C3P C 0.9574(4) 0.1157(7) 0.1178(3) 0.113(5) Uani 1 1 d . . .
H3PA H 0.9788 0.1299 0.1014 0.136 Uiso 1 1 calc R . .
H3PB H 0.9731 0.0668 0.1318 0.136 Uiso 1 1 calc R . .
C4P C 0.9571(5) 0.1894(7) 0.1424(3) 0.132(6) Uani 1 1 d . . .
H4PA H 0.9406 0.1715 0.1611 0.159 Uiso 1 1 calc R . .
H4PB H 0.9930 0.2045 0.1539 0.159 Uiso 1 1 calc R . .
C5P C 0.9308(4) 0.2635(5) 0.1253(3) 0.076(3) Uani 1 1 d . . .
H5PA H 0.9500 0.2874 0.1091 0.092 Uiso 1 1 calc R . .
H5PB H 0.9291 0.3061 0.1433 0.092 Uiso 1 1 calc R . .
C6P C 0.8773(5) 0.2404(6) 0.1050(3) 0.098(4) Uani 1 1 d . . .
H6PA H 0.8607 0.2896 0.0916 0.117 Uiso 1 1 calc R . .
H6PB H 0.8568 0.2241 0.1217 0.117 Uiso 1 1 calc R . .
C7P C 0.8779(4) 0.1674(6) 0.0792(3) 0.093(4) Uani 1 1 d . . .
H7PA H 0.8421 0.1512 0.0677 0.111 Uiso 1 1 calc R . .
H7PB H 0.8944 0.1862 0.0606 0.111 Uiso 1 1 calc R . .
C100 C 1.6026(5) 0.4485(6) 0.1602(3) 0.102(4) Uani 1 1 d D . .
H10A H 1.6372 0.4412 0.1562 0.122 Uiso 1 1 calc R . .
H10B H 1.5874 0.4991 0.1472 0.122 Uiso 1 1 calc R . .
C101 C 1.6078(7) 0.4626(6) 0.1989(3) 0.198(10) Uani 1 1 d D . .
H10C H 1.5741 0.4800 0.2023 0.238 Uiso 1 1 calc R . .
H10D H 1.6321 0.5092 0.2068 0.238 Uiso 1 1 calc R . .
Cl10 Cl 1.56439(11) 0.36087(18) 0.14234(7) 0.0899(8) Uani 1 1 d . . .
Cl11 Cl 1.62843(12) 0.37876(18) 0.22475(7) 0.0957(9) Uani 1 1 d . . .
C200 C 1.2550(4) -0.2317(7) 0.0704(4) 0.121(5) Uani 1 1 d D . .
H20E H 1.2345 -0.2806 0.0597 0.146 Uiso 1 1 calc R . .
H20F H 1.2590 -0.2343 0.0962 0.146 Uiso 1 1 calc R . .
C201 C 1.2288(4) -0.1578(6) 0.0570(4) 0.110(5) Uani 1 1 d D . .
H20G H 1.2273 -0.1526 0.0316 0.131 Uiso 1 1 calc R . .
H20H H 1.2475 -0.1089 0.0694 0.131 Uiso 1 1 calc R . .
Cl20 Cl 1.31649(11) -0.23621(18) 0.06137(9) 0.1009(10) Uani 1 1 d . . .
Cl21 Cl 1.16465(11) -0.15950(17) 0.06324(11) 0.1145(12) Uani 1 1 d . . .
C300 C 0.9463(6) -0.6913(10) -0.1371(4) 0.069(4) Uiso 0.60 1 d PD A 1
H30A H 0.9306 -0.6682 -0.1188 0.083 Uiso 0.60 1 calc PR A 1
H30B H 0.9794 -0.6624 -0.1353 0.083 Uiso 0.60 1 calc PR A 1
C301 C 0.9145(6) -0.6775(10) -0.1697(4) 0.063(4) Uiso 0.60 1 d PD A 1
H30C H 0.8803 -0.7002 -0.1697 0.076 Uiso 0.60 1 calc PR A 1
H30C H 0.9276 -0.7105 -0.1870 0.076 Uiso 0.60 1 calc PR A 1
C300 C 0.9206(10) -0.7255(13) -0.1621(7) 0.078(8) Uiso 0.40 1 d PD A 2
H30A H 0.9212 -0.7434 -0.1862 0.094 Uiso 0.40 1 calc PR A 2
H30B H 0.8844 -0.7246 -0.1606 0.094 Uiso 0.40 1 calc PR A 2
C301 C 0.9416(8) -0.6459(11) -0.1556(6) 0.055(5) Uiso 0.40 1 d PD A 2
H30C H 0.9774 -0.6467 -0.1579 0.065 Uiso 0.40 1 calc PR A 2
H30D H 0.9422 -0.6291 -0.1312 0.065 Uiso 0.40 1 calc PR A 2
Cl30 Cl 0.95745(11) -0.79941(17) -0.12972(8) 0.0865(8) Uani 1 1 d . . .
Cl31 Cl 0.90598(12) -0.57273(16) -0.18530(7) 0.0869(8) Uani 1 1 d . . .
C400 C 0.9829(4) -0.1763(6) 0.0366(3) 0.075(3) Uani 1 1 d D . .
H40A H 0.9485 -0.1691 0.0205 0.090 Uiso 1 1 calc R . .
H40B H 0.9797 -0.1656 0.0608 0.090 Uiso 1 1 calc R . .
C401 C 1.0162(4) -0.1154(6) 0.0281(3) 0.089(3) Uani 1 1 d D . .
H40C H 1.0506 -0.1227 0.0443 0.107 Uiso 1 1 calc R . .
H40D H 1.0035 -0.0596 0.0327 0.107 Uiso 1 1 calc R . .
Cl40 Cl 1.0017(2) -0.27798(18) 0.03410(10) 0.1559(19) Uani 1 1 d . . .
Cl41 Cl 1.02301(18) -0.11701(19) -0.01494(10) 0.1380(16) Uani 1 1 d . . .
C500 C 1.5328(4) 0.3748(7) -0.1656(3) 0.095(4) Uani 1 1 d D . .
H50A H 1.5308 0.4071 -0.1874 0.114 Uiso 1 1 calc R . .
H50B H 1.5000 0.3816 -0.1588 0.114 Uiso 1 1 calc R . .
C501 C 1.5740(5) 0.4053(7) -0.1382(3) 0.106(4) Uani 1 1 d D . .
H50C H 1.6068 0.3991 -0.1451 0.127 Uiso 1 1 calc R . .
H50D H 1.5764 0.3725 -0.1164 0.127 Uiso 1 1 calc R . .
Cl50 Cl 1.54309(13) 0.26721(19) -0.17326(10) 0.1154(12) Uani 1 1 d . . .
Cl51 Cl 1.56313(15) 0.51383(18) -0.13011(10) 0.1170(12) Uani 1 1 d . . .
C600 C 0.8930(7) 0.3386(11) 0.2426(4) 0.082(6) Uiso 0.60 1 d PD B 1
H60A H 0.8745 0.3819 0.2262 0.098 Uiso 0.60 1 calc PR B 1
H60B H 0.8672 0.3052 0.2507 0.098 Uiso 0.60 1 calc PR B 1
C601 C 0.9279(6) 0.3806(11) 0.2738(4) 0.070(4) Uiso 0.60 1 d PD B 1
H60C H 0.9467 0.3372 0.2899 0.084 Uiso 0.60 1 calc PR B 1
H60D H 0.9067 0.4123 0.2867 0.084 Uiso 0.60 1 calc PR B 1
C600 C 0.9102(10) 0.3247(13) 0.2579(7) 0.066(7) Uiso 0.40 1 d PD B 2
H60A H 0.8757 0.3062 0.2595 0.079 Uiso 0.40 1 calc PR B 2
H60B H 0.9351 0.3054 0.2795 0.079 Uiso 0.40 1 calc PR B 2
C601 C 0.9110(10) 0.4184(13) 0.2571(8) 0.085(8) Uiso 0.40 1 d PD B 2
H60C H 0.8970 0.4413 0.2762 0.102 Uiso 0.40 1 calc PR B 2
H60D H 0.8897 0.4389 0.2343 0.102 Uiso 0.40 1 calc PR B 2
Cl60 Cl 0.92473(16) 0.2765(3) 0.22096(12) 0.170(2) Uani 1 1 d . . .
Cl61 Cl 0.97371(14) 0.4506(2) 0.26250(9) 0.1134(11) Uani 1 1 d . . .
C700 C 0.3517(8) -0.4326(13) 0.0222(6) 0.101(6) Uiso 0.60 1 d P C 1
H70A H 0.3330 -0.4167 0.0400 0.121 Uiso 0.60 1 calc PR C 1
H70B H 0.3291 -0.4213 -0.0014 0.121 Uiso 0.60 1 calc PR C 1
C701 C 0.3638(9) -0.5230(13) 0.0255(6) 0.107(7) Uiso 0.60 1 d P C 1
H70C H 0.3872 -0.5337 0.0489 0.128 Uiso 0.60 1 calc PR C 1
H70D H 0.3822 -0.5386 0.0074 0.128 Uiso 0.60 1 calc PR C 1
C700 C 0.3875(10) -0.4738(17) 0.0259(7) 0.077(7) Uiso 0.40 1 d P C 2
H70A H 0.3896 -0.4984 0.0031 0.092 Uiso 0.40 1 calc PR C 2
H70B H 0.4099 -0.5065 0.0451 0.092 Uiso 0.40 1 calc PR C 2
C701 C 0.3292(14) -0.476(2) 0.0295(10) 0.125(12) Uiso 0.40 1 d P C 2
H70C H 0.3070 -0.4387 0.0121 0.150 Uiso 0.40 1 calc PR C 2
H70D H 0.3272 -0.4597 0.0535 0.150 Uiso 0.40 1 calc PR C 2
Cl70 Cl 0.40677(14) -0.3727(2) 0.02823(11) 0.1348(14) Uani 1 1 d . . .
Cl71 Cl 0.31033(13) -0.58611(18) 0.02055(9) 0.1042(10) Uani 1 1 d . . .
C800 C 0.7463(6) 0.0131(10) 0.3338(4) 0.165(7) Uani 1 1 d . . .
H80A H 0.7770 0.0011 0.3531 0.198 Uiso 1 1 calc R D 1
H80B H 0.7512 0.0696 0.3249 0.198 Uiso 1 1 calc R D 1
C80A C 0.7062(5) 0.0178(8) 0.3485(4) 0.111(4) Uani 0.40 1 d P E 1
H80C H 0.6824 -0.0283 0.3387 0.134 Uiso 0.40 1 calc PR E 1
H80D H 0.6879 0.0707 0.3405 0.134 Uiso 0.40 1 calc PR E 1
Cl81 Cl 0.7182(4) 0.0136(7) 0.3964(3) 0.151(4) Uiso 0.40 1 d P E 1
C80B C 0.7062(5) 0.0178(8) 0.3485(4) 0.111(4) Uani 0.60 1 d P E 2
H80C H 0.6760 0.0397 0.3308 0.134 Uiso 0.60 1 calc PR E 2
H80D H 0.7144 0.0574 0.3685 0.134 Uiso 0.60 1 calc PR E 2
Cl81 Cl 0.6913(2) -0.0776(4) 0.36315(18) 0.128(2) Uiso 0.60 1 d P E 2
Cl80 Cl 0.7470(2) -0.0526(3) 0.30196(14) 0.194(2) Uani 1 1 d . E .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Hg1 Br1 134.70(4) . . ?
P1 Hg1 Br3 104.16(4) . . ?
Br1 Hg1 Br3 109.41(3) . . ?
P1 Hg1 Br4 114.07(4) . . ?
Br1 Hg1 Br4 96.01(3) . . ?
Br3 Hg1 Br4 89.45(2) . . ?
P2 Hg2 Br2 126.85(4) . . ?
P2 Hg2 Br4 118.12(4) . . ?
Br2 Hg2 Br4 103.06(3) . . ?
P2 Hg2 Br3 107.79(4) . . ?
Br2 Hg2 Br3 103.49(3) . . ?
Br4 Hg2 Br3 90.71(2) . . ?
P3 Hg3 Br5 127.64(5) . . ?
P3 Hg3 Br8 113.88(4) . . ?
Br5 Hg3 Br8 111.66(3) . . ?
P3 Hg3 Br7 98.77(4) . . ?
Br5 Hg3 Br7 102.29(3) . . ?
Br8 Hg3 Br7 94.23(2) . . ?
P4 Hg4 Br6 131.40(4) . . ?
P4 Hg4 Br7 96.02(4) . . ?
Br6 Hg4 Br7 118.28(3) . . ?
P4 Hg4 Br8 119.19(4) . . ?
Br6 Hg4 Br8 94.01(3) . . ?
Br7 Hg4 Br8 92.65(2) . . ?
Hg1 Br3 Hg2 88.83(2) . . ?
Hg2 Br4 Hg1 89.42(2) . . ?
Hg3 Br8 Hg4 87.03(2) . . ?
Hg4 Br7 Hg3 86.04(2) . . ?
O1 P1 C1F 107.7(2) . . ?
O1 P1 C1E 101.2(2) . . ?
C1F P1 C1E 105.7(2) . . ?
O1 P1 Hg1 111.30(16) . . ?
C1F P1 Hg1 116.71(16) . . ?
C1E P1 Hg1 112.95(18) . . ?
O2 P2 C1H 105.9(2) . . ?
O2 P2 C1G 103.0(2) . . ?
C1H P2 C1G 105.3(2) . . ?
O2 P2 Hg2 114.37(16) . . ?
C1H P2 Hg2 113.69(17) . . ?
C1G P2 Hg2 113.62(15) . . ?
O7 P3 C1K 106.4(2) . . ?
O7 P3 C1L 100.9(2) . . ?
C1K P3 C1L 107.1(2) . . ?
O7 P3 Hg3 116.17(17) . . ?
C1K P3 Hg3 111.10(15) . . ?
C1L P3 Hg3 114.35(17) . . ?
O8 P4 C1N 104.3(2) . . ?
O8 P4 C1M 101.5(2) . . ?
C1N P4 C1M 105.9(2) . . ?
O8 P4 Hg4 115.10(16) . . ?
C1N P4 Hg4 112.03(15) . . ?
C1M P4 Hg4 116.69(16) . . ?
C1A O1 P1 124.1(4) . . ?
C5A O2 P2 126.6(4) . . ?
C1I O3 C1B 115.6(5) . . ?
C1J O5 C5B 115.8(5) . . ?
C1C O7 P3 124.3(4) . . ?
C5C O8 P4 127.1(4) . . ?
C1O O9 C1D 118.4(5) . . ?
C1P O11 C5D 116.4(5) . . ?
C2A C1A C6A 121.2(5) . . ?
C2A C1A O1 117.8(5) . . ?
C6A C1A O1 120.9(5) . . ?
C1A C2A C3A 117.1(5) . . ?
C1A C2A C7D 121.5(5) . . ?
C3A C2A C7D 121.3(5) . . ?
C4A C3A C2A 123.5(5) . . ?
C5A C4A C3A 116.7(5) . . ?
C5A C4A C7A 123.9(5) . . ?
C3A C4A C7A 119.3(5) . . ?
C4A C5A C6A 122.8(5) . . ?
C4A C5A O2 119.2(5) . . ?
C6A C5A O2 117.8(5) . . ?
C5A C6A C1A 118.6(5) . . ?
C4A C7A C2B 111.2(5) . . ?
C4A C7A C8A 110.7(5) . . ?
C2B C7A C8A 112.7(5) . . ?
C9A C8A C7A 111.0(5) . . ?
C1Q C9A C8A 114.6(5) . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C9A 119.8(4) . . ?
C6Q C1Q C9A 120.2(4) . . ?
C3Q C2Q C1Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P1 118.6(3) . . ?
C6E C1E P1 121.3(3) . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P1 119.8(3) . . ?
C6F C1F P1 119.7(3) . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G P2 120.0(2) . . ?
C6G C1G P2 119.9(2) . . ?
C3G C2G C1G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P2 120.5(3) . . ?
C6H C1H P2 119.5(3) . . ?
C1H C2H C3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C6B C1B C2B 122.3(5) . . ?
C6B C1B O3 118.3(5) . . ?
C2B C1B O3 119.1(5) . . ?
C3B C2B C1B 116.2(5) . . ?
C3B C2B C7A 123.5(5) . . ?
C1B C2B C7A 120.2(5) . . ?
C2B C3B C4B 124.0(6) . . ?
C5B C4B C3B 116.2(5) . . ?
C5B C4B C7B 120.1(5) . . ?
C3B C4B C7B 123.7(5) . . ?
C6B C5B C4B 122.5(5) . . ?
C6B C5B O5 116.9(5) . . ?
C4B C5B O5 120.6(5) . . ?
C1B C6B C5B 118.9(6) . . ?
C4B C7B C8B 115.8(5) . . ?
C4B C7B C2C 110.8(5) . . ?
C8B C7B C2C 110.6(5) . . ?
C7B C8B C9B 112.5(5) . . ?
C1R C9B C8B 116.3(5) . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C9B 119.2(4) . . ?
C6R C1R C9B 120.8(4) . . ?
C1R C2R C3R 120.0 . . ?
C4R C3R C2R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
O4 C1I O3 123.3(6) . . ?
O4 C1I C2I 126.0(7) . . ?
O3 C1I C2I 110.7(6) . . ?
C3I C2I C7I 119.8(8) . . ?
C3I C2I C1I 122.2(7) . . ?
C7I C2I C1I 113.6(8) . . ?
C2I C3I C4I 118.1(8) . . ?
C5I C4I C3I 116.8(9) . . ?
C6I C5I C4I 119.3(10) . . ?
C5I C6I C7I 116.4(9) . . ?
C2I C7I C6I 116.2(9) . . ?
O6 C1J O5 122.4(6) . . ?
O6 C1J C2J 126.8(6) . . ?
O5 C1J C2J 110.8(5) . . ?
C1J C2J C7J 113.5(6) . . ?
C1J C2J C3J 111.3(6) . . ?
C7J C2J C3J 109.5(7) . . ?
C2J C3J C4J 110.4(7) . . ?
C5J C4J C3J 108.9(8) . . ?
C4J C5J C6J 111.8(8) . . ?
C5J C6J C7J 107.8(7) . . ?
C2J C7J C6J 111.9(7) . . ?
C6C C1C C2C 121.6(6) . . ?
C6C C1C O7 121.4(5) . . ?
C2C C1C O7 116.8(5) . . ?
C1C C2C C3C 117.6(5) . . ?
C1C C2C C7B 119.5(5) . . ?
C3C C2C C7B 122.9(5) . . ?
C4C C3C C2C 122.6(6) . . ?
C3C C4C C5C 117.4(5) . . ?
C3C C4C C7C 120.9(5) . . ?
C5C C4C C7C 121.6(5) . . ?
C4C C5C C6C 121.3(5) . . ?
C4C C5C O8 118.8(5) . . ?
C6C C5C O8 119.6(5) . . ?
C1C C6C C5C 119.4(6) . . ?
C2D C7C C4C 112.3(5) . . ?
C2D C7C C8C 115.8(5) . . ?
C4C C7C C8C 105.8(5) . . ?
C9C C8C C7C 116.7(8) . . ?
C8C C9C C1S 105.7(7) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C9C 119.0(6) . . ?
C6S C1S C9C 120.5(6) . . ?
C1S C2S C3S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K P3 117.7(2) . . ?
C6K C1K P3 122.3(2) . . ?
C1K C2K C3K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L P3 119.5(3) . . ?
C6L C1L P3 120.5(3) . . ?
C3L C2L C1L 120.0 . . ?
C2L C3L C4L 120.0 . . ?
C5L C4L C3L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M P4 120.1(2) . . ?
C6M C1M P4 119.9(2) . . ?
C1M C2M C3M 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N P4 120.0(3) . . ?
C6N C1N P4 120.0(3) . . ?
C3N C2N C1N 120.0 . . ?
C4N C3N C2N 120.0 . . ?
C5N C4N C3N 120.0 . . ?
C6N C5N C4N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C6D C1D O9 119.7(6) . . ?
C6D C1D C2D 122.3(6) . . ?
O9 C1D C2D 117.9(5) . . ?
C3D C2D C1D 116.1(6) . . ?
C3D C2D C7C 124.7(6) . . ?
C1D C2D C7C 119.2(5) . . ?
C2D C3D C4D 123.5(6) . . ?
C5D C4D C3D 117.0(5) . . ?
C5D C4D C7D 119.7(5) . . ?
C3D C4D C7D 123.3(5) . . ?
C6D C5D C4D 122.5(6) . . ?
C6D C5D O11 118.0(5) . . ?
C4D C5D O11 119.4(5) . . ?
C5D C6D C1D 118.5(6) . . ?
C4D C7D C2A 111.0(5) . . ?
C4D C7D C8D 115.9(5) . . ?
C2A C7D C8D 110.0(5) . . ?
C7D C8D C9D 113.2(5) . . ?
C1T C9D C8D 113.6(5) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C9D 120.7(4) . . ?
C6T C1T C9D 119.3(4) . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
O10 C1O O9 122.1(6) . . ?
O10 C1O C2O 127.7(6) . . ?
O9 C1O C2O 110.3(5) . . ?
C1O C2O C7O 112.5(5) . . ?
C1O C2O C3O 109.7(5) . . ?
C7O C2O C3O 112.1(5) . . ?
C4O C3O C2O 109.0(6) . . ?
C3O C4O C5O 111.2(6) . . ?
C6O C5O C4O 110.6(6) . . ?
C5O C6O C7O 112.2(6) . . ?
C2O C7O C6O 110.0(6) . . ?
O12 C1P O11 123.3(6) . . ?
O12 C1P C2P 125.3(6) . . ?
O11 C1P C2P 111.4(5) . . ?
C3P C2P C7P 111.8(8) . . ?
C3P C2P C1P 111.5(6) . . ?
C7P C2P C1P 113.9(6) . . ?
C2P C3P C4P 112.1(9) . . ?
C5P C4P C3P 114.7(10) . . ?
C4P C5P C6P 109.5(8) . . ?
C5P C6P C7P 111.5(9) . . ?
C2P C7P C6P 111.7(8) . . ?
C101 C100 Cl10 114.5(8) . . ?
C100 C101 Cl11 114.9(9) . . ?
C201 C200 Cl20 111.4(9) . . ?
C200 C201 Cl21 110.2(9) . . ?
C301 C300 Cl30 110.6(13) . . ?
C300 C301 Cl31 118.0(14) . . ?
C301 C300 Cl30 109.8(19) . . ?
C300 C301 Cl31 111(2) . . ?
C300 Cl30 C300 38.3(8) . . ?
C301 Cl31 C301 31.0(7) . . ?
C401 C400 Cl40 115.3(7) . . ?
C400 C401 Cl41 116.2(8) . . ?
C501 C500 Cl50 109.6(9) . . ?
C500 C501 Cl51 109.4(9) . . ?
C601 C600 Cl60 112.6(13) . . ?
C600 C601 Cl61 113.9(13) . . ?
C601 C600 Cl60 114.2(19) . . ?
C600 C601 Cl61 108.4(19) . . ?
C600 Cl60 C600 23.2(9) . . ?
C601 Cl61 C601 30.3(9) . . ?
C701 C700 Cl70 111.6(18) . . ?
C700 C701 Cl71 113.7(18) . . ?
C701 C700 Cl70 108(2) . . ?
C700 C701 Cl71 104(2) . . ?
C700 Cl70 C700 39.1(9) . . ?
C701 Cl71 C701 40.3(11) . . ?
C80A C800 Cl80 121.6(14) . . ?
C800 C80A Cl81 118.7(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 P1 2.4362(17) . ?
Hg1 Br1 2.5096(8) . ?
Hg1 Br3 2.7427(8) . ?
Hg1 Br4 2.7601(7) . ?
Hg2 P2 2.4411(16) . ?
Hg2 Br2 2.5125(8) . ?
Hg2 Br4 2.6982(7) . ?
Hg2 Br3 2.7445(8) . ?
Hg3 P3 2.4466(17) . ?
Hg3 Br5 2.5161(8) . ?
Hg3 Br8 2.6561(8) . ?
Hg3 Br7 2.7895(7) . ?
Hg4 P4 2.4629(16) . ?
Hg4 Br6 2.5035(8) . ?
Hg4 Br7 2.7181(7) . ?
Hg4 Br8 2.7999(7) . ?
P1 O1 1.617(4) . ?
P1 C1F 1.789(4) . ?
P1 C1E 1.789(3) . ?
P2 O2 1.613(4) . ?
P2 C1H 1.792(3) . ?
P2 C1G 1.795(3) . ?
P3 O7 1.609(4) . ?
P3 C1K 1.783(3) . ?
P3 C1L 1.786(4) . ?
P4 O8 1.611(4) . ?
P4 C1N 1.786(3) . ?
P4 C1M 1.797(3) . ?
O1 C1A 1.401(7) . ?
O2 C5A 1.413(7) . ?
O3 C1I 1.379(8) . ?
O3 C1B 1.406(7) . ?
O4 C1I 1.174(8) . ?
O5 C1J 1.377(7) . ?
O5 C5B 1.404(7) . ?
O6 C1J 1.184(7) . ?
O7 C1C 1.406(7) . ?
O8 C5C 1.397(7) . ?
O9 C1O 1.378(7) . ?
O9 C1D 1.397(7) . ?
O10 C1O 1.206(7) . ?
O11 C1P 1.362(7) . ?
O11 C5D 1.410(7) . ?
O12 C1P 1.187(7) . ?
C1A C2A 1.387(8) . ?
C1A C6A 1.394(8) . ?
C2A C3A 1.393(8) . ?
C2A C7D 1.525(8) . ?
C3A C4A 1.384(8) . ?
C4A C5A 1.376(8) . ?
C4A C7A 1.529(8) . ?
C5A C6A 1.377(8) . ?
C7A C2B 1.531(8) . ?
C7A C8A 1.537(8) . ?
C8A C9A 1.524(8) . ?
C9A C1Q 1.509(7) . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1B C6B 1.376(8) . ?
C1B C2B 1.395(8) . ?
C2B C3B 1.390(8) . ?
C3B C4B 1.398(8) . ?
C4B C5B 1.385(8) . ?
C4B C7B 1.509(8) . ?
C5B C6B 1.379(8) . ?
C7B C8B 1.533(8) . ?
C7B C2C 1.537(8) . ?
C8B C9B 1.554(9) . ?
C9B C1R 1.501(7) . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C2R C3R 1.3900 . ?
C3R C4R 1.3900 . ?
C4R C5R 1.3900 . ?
C5R C6R 1.3900 . ?
C1I C2I 1.509(10) . ?
C2I C3I 1.389(12) . ?
C2I C7I 1.433(12) . ?
C3I C4I 1.502(11) . ?
C4I C5I 1.430(13) . ?
C5I C6I 1.395(14) . ?
C6I C7I 1.513(13) . ?
C1J C2J 1.489(9) . ?
C2J C7J 1.511(10) . ?
C2J C3J 1.511(10) . ?
C3J C4J 1.563(11) . ?
C4J C5J 1.484(13) . ?
C5J C6J 1.530(12) . ?
C6J C7J 1.538(11) . ?
C1C C6C 1.358(8) . ?
C1C C2C 1.393(8) . ?
C2C C3C 1.394(8) . ?
C3C C4C 1.381(8) . ?
C4C C5C 1.389(8) . ?
C4C C7C 1.523(8) . ?
C5C C6C 1.394(8) . ?
C7C C2D 1.518(8) . ?
C7C C8C 1.578(10) . ?
C8C C9C 1.441(11) . ?
C9C C1S 1.535(10) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3900 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C2N C3N 1.3900 . ?
C3N C4N 1.3900 . ?
C4N C5N 1.3900 . ?
C5N C6N 1.3900 . ?
C1D C6D 1.380(9) . ?
C1D C2D 1.401(9) . ?
C2D C3D 1.377(8) . ?
C3D C4D 1.396(8) . ?
C4D C5D 1.377(8) . ?
C4D C7D 1.524(8) . ?
C5D C6D 1.366(9) . ?
C7D C8D 1.537(9) . ?
C8D C9D 1.537(8) . ?
C9D C1T 1.508(7) . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?
C1O C2O 1.500(9) . ?
C2O C7O 1.511(9) . ?
C2O C3O 1.549(9) . ?
C3O C4O 1.533(9) . ?
C4O C5O 1.539(10) . ?
C5O C6O 1.506(10) . ?
C6O C7O 1.534(9) . ?
C1P C2P 1.507(9) . ?
C2P C3P 1.461(11) . ?
C2P C7P 1.483(11) . ?
C3P C4P 1.526(12) . ?
C4P C5P 1.457(14) . ?
C5P C6P 1.507(14) . ?
C6P C7P 1.548(11) . ?
C100 C101 1.504(14) . ?
C100 Cl10 1.778(10) . ?
C101 Cl11 1.690(11) . ?
C200 C201 1.410(12) . ?
C200 Cl20 1.778(11) . ?
C201 Cl21 1.801(11) . ?
C300 C301 1.368(15) . ?
C300 Cl30 1.768(16) . ?
C301 Cl31 1.781(16) . ?
C300 C301 1.393(17) . ?
C300 Cl30 1.84(3) . ?
C301 Cl31 1.76(2) . ?
C400 C401 1.417(10) . ?
C400 Cl40 1.715(9) . ?
C401 Cl41 1.741(10) . ?
C500 C501 1.425(12) . ?
C500 Cl50 1.782(11) . ?
C501 Cl51 1.804(12) . ?
C600 C601 1.504(15) . ?
C600 Cl60 1.671(18) . ?
C601 Cl61 1.801(16) . ?
C600 C601 1.502(18) . ?
C600 Cl60 1.77(3) . ?
C601 Cl61 1.73(3) . ?
C700 C701 1.48(3) . ?
C700 Cl70 1.73(2) . ?
C701 Cl71 1.73(2) . ?
C700 C701 1.61(4) . ?
C700 Cl70 1.70(3) . ?
C701 Cl71 1.84(4) . ?
C800 C80A 1.344(16) . ?
C800 Cl80 1.637(14) . ?
C80A Cl81 1.825(17) . ?
