#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013328.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_7013328
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            'C146 H124 Cl6 Hg4 I8 O12 P4'
_chemical_formula_weight         4224.59
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.3855(4)
_cell_length_b                   13.39200(10)
_cell_length_c                   30.5744(3)
_cell_measurement_temperature    200(2)
_cell_volume                     15304.7(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.073
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71662
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.815
_exptl_absorpt_correction_T_max  0.4208
_exptl_absorpt_correction_T_min  0.1888
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             8008
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         17502
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                10247
_reflns_number_total             17502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306408p.txt
_cod_data_source_block           7c
_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_cell_volume        15304.7(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7013328
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.141722(9) -0.67080(2) 0.789244(12) 0.04353(11) Uani 1 1 d . . .
Hg2 Hg -0.193952(9) -0.61521(3) 0.646843(12) 0.04973(11) Uani 1 1 d . . .
I1 I -0.136881(19) -0.84762(4) 0.83347(2) 0.06404(19) Uani 1 1 d . . .
I2 I -0.23391(2) -0.74400(5) 0.57575(2) 0.0812(2) Uani 1 1 d . . .
I3 I -0.215989(15) -0.61371(5) 0.72334(2) 0.05587(17) Uani 1 1 d . . .
I4 I -0.123828(14) -0.69515(4) 0.711448(19) 0.04294(14) Uani 1 1 d . . .
P1 P -0.12257(5) -0.51759(14) 0.84120(7) 0.0305(4) Uani 1 1 d . . .
P2 P -0.19333(5) -0.43485(16) 0.62420(7) 0.0384(5) Uani 1 1 d . . .
O1 O -0.10515(12) -0.4298(3) 0.82343(17) 0.0322(11) Uani 1 1 d . . .
O2 O -0.15511(13) -0.3812(4) 0.64748(19) 0.0468(14) Uani 1 1 d . . .
O3 O -0.03843(13) -0.2601(3) 0.83998(19) 0.0379(12) Uani 1 1 d . A .
O4 O -0.01365(18) -0.2614(6) 0.9229(2) 0.083(2) Uani 1 1 d . A .
O5 O -0.07442(15) -0.2151(4) 0.6563(3) 0.0600(17) Uani 1 1 d . . .
C1A C -0.10120(19) -0.4318(5) 0.7802(3) 0.0308(16) Uani 1 1 d . . .
C2A C -0.06760(18) -0.4456(5) 0.7846(3) 0.0309(16) Uani 1 1 d . . .
C3A C -0.06410(18) -0.4368(5) 0.7420(2) 0.0303(16) Uani 1 1 d . . .
H3AA H -0.0411 -0.4443 0.7443 0.036 Uiso 1 1 calc R . .
C4A C -0.0934(2) -0.4170(5) 0.6956(3) 0.0340(17) Uani 1 1 d . . .
C5A C -0.12618(18) -0.4050(5) 0.6949(3) 0.0320(17) Uani 1 1 d . . .
C6A C -0.13075(19) -0.4119(5) 0.7354(3) 0.0317(17) Uani 1 1 d . . .
H6AA H -0.1537 -0.4032 0.7333 0.038 Uiso 1 1 calc R . .
C7A C -0.03519(18) -0.4705(5) 0.8344(2) 0.0305(16) Uani 1 1 d . . .
H7AA H -0.0415 -0.4525 0.8611 0.037 Uiso 1 1 calc R . .
C8A C -0.0289(2) -0.5833(5) 0.8372(3) 0.0361(18) Uani 1 1 d . . .
H8AA H -0.0522 -0.6176 0.8251 0.043 Uiso 1 1 calc R . .
H8AB H -0.0190 -0.6012 0.8146 0.043 Uiso 1 1 calc R . .
C9A C -0.0039(2) -0.6218(5) 0.8883(3) 0.046(2) Uani 1 1 d . . .
H9AA H -0.0137 -0.6040 0.9110 0.055 Uiso 1 1 calc R . .
H9AB H 0.0195 -0.5881 0.9004 0.055 Uiso 1 1 calc R . .
C1I C 0.0018(2) -0.7347(4) 0.8902(3) 0.069(3) Uani 1 1 d GU . .
C2I C -0.02679(18) -0.8009(6) 0.8721(3) 0.088(4) Uani 1 1 d GU . .
H2IA H -0.0505 -0.7764 0.8595 0.106 Uiso 1 1 calc R . .
C3I C -0.0207(3) -0.9030(5) 0.8725(4) 0.147(7) Uani 1 1 d GU . .
H3IA H -0.0403 -0.9483 0.8602 0.176 Uiso 1 1 calc R . .
C4I C 0.0140(3) -0.9389(4) 0.8910(4) 0.187(9) Uani 1 1 d GU . .
H4IA H 0.0182 -1.0086 0.8912 0.225 Uiso 1 1 calc R . .
C5I C 0.0427(2) -0.8726(7) 0.9090(4) 0.213(10) Uani 1 1 d GU . .
H5IA H 0.0664 -0.8972 0.9216 0.255 Uiso 1 1 calc R . .
C6I C 0.03657(18) -0.7706(6) 0.9086(4) 0.127(6) Uani 1 1 d GU . .
H6IA H 0.0561 -0.7253 0.9210 0.152 Uiso 1 1 calc R . .
C1C C -0.16097(12) -0.4583(4) 0.8411(2) 0.0358(18) Uani 1 1 d G . .
C2C C -0.17771(16) -0.5050(4) 0.8652(2) 0.059(2) Uani 1 1 d G . .
H2CA H -0.1678 -0.5641 0.8839 0.071 Uiso 1 1 calc R . .
C3C C -0.20899(16) -0.4652(5) 0.8621(2) 0.085(4) Uani 1 1 d G . .
H3CA H -0.2204 -0.4971 0.8786 0.102 Uiso 1 1 calc R . .
C4C C -0.22354(13) -0.3787(5) 0.8348(2) 0.071(3) Uani 1 1 d G . .
H4CA H -0.2449 -0.3515 0.8327 0.085 Uiso 1 1 calc R . .
C5C C -0.20681(15) -0.3320(4) 0.8107(2) 0.056(2) Uani 1 1 d G . .
H5CA H -0.2168 -0.2729 0.7921 0.067 Uiso 1 1 calc R . .
C6C C -0.17553(14) -0.3718(4) 0.8138(2) 0.051(2) Uani 1 1 d G . .
H6CA H -0.1641 -0.3399 0.7973 0.061 Uiso 1 1 calc R . .
C1D C -0.09037(14) -0.5334(4) 0.90470(14) 0.0412(19) Uani 1 1 d G . .
C2D C -0.07583(15) -0.6266(3) 0.92329(17) 0.058(3) Uani 1 1 d G . .
H2DA H -0.0833 -0.6834 0.9022 0.070 Uiso 1 1 calc R . .
C3D C -0.05038(16) -0.6368(3) 0.97278(18) 0.055(2) Uani 1 1 d G . .
H3DA H -0.0404 -0.7005 0.9855 0.066 Uiso 1 1 calc R . .
C4D C -0.03948(16) -0.5537(5) 1.00367(15) 0.069(3) Uani 1 1 d G . .
H4DA H -0.0221 -0.5606 1.0375 0.083 Uiso 1 1 calc R . .
C5D C -0.05403(19) -0.4604(4) 0.9851(2) 0.115(6) Uani 1 1 d G . .
H5DA H -0.0466 -0.4037 1.0062 0.137 Uiso 1 1 calc R . .
C6D C -0.07948(18) -0.4503(3) 0.9356(2) 0.087(4) Uani 1 1 d G . .
H6DA H -0.0894 -0.3866 0.9229 0.104 Uiso 1 1 calc R . .
C1E C -0.22004(14) -0.3569(4) 0.6411(2) 0.0420(19) Uani 1 1 d G . .
C2E C -0.25390(15) -0.3906(4) 0.6306(3) 0.077(3) Uani 1 1 d G . .
H2EA H -0.2626 -0.4521 0.6138 0.093 Uiso 1 1 calc R . .
C3E C -0.27508(15) -0.3341(6) 0.6448(3) 0.117(5) Uani 1 1 d G . .
H3EA H -0.2982 -0.3572 0.6377 0.141 Uiso 1 1 calc R . .
C4E C -0.2624(2) -0.2440(5) 0.6695(3) 0.077(3) Uani 1 1 d G . .
H4EA H -0.2769 -0.2055 0.6792 0.093 Uiso 1 1 calc R . .
C5E C -0.2285(2) -0.2103(4) 0.6800(2) 0.077(3) Uani 1 1 d G . .
H5EA H -0.2199 -0.1487 0.6969 0.093 Uiso 1 1 calc R . .
C6E C -0.20737(13) -0.2667(4) 0.6658(2) 0.056(2) Uani 1 1 d G . .
H6EA H -0.1842 -0.2437 0.6730 0.067 Uiso 1 1 calc R . .
C1F C -0.2073(2) -0.4126(6) 0.5598(2) 0.062(3) Uani 1 1 d GU . .
C2F C -0.2195(3) -0.4908(5) 0.5259(3) 0.140(6) Uani 1 1 d GU . .
H2FA H -0.2214 -0.5561 0.5366 0.167 Uiso 1 1 calc R . .
C3F C -0.2290(3) -0.4734(7) 0.4764(3) 0.146(6) Uani 1 1 d GU . .
H3FA H -0.2373 -0.5269 0.4533 0.175 Uiso 1 1 calc R . .
C4F C -0.2262(3) -0.3779(8) 0.4608(2) 0.168(7) Uani 1 1 d GU . .
H4FA H -0.2327 -0.3660 0.4270 0.201 Uiso 1 1 calc R . .
C5F C -0.2139(3) -0.2997(6) 0.4947(3) 0.174(7) Uani 1 1 d GU . .
H5FA H -0.2120 -0.2344 0.4840 0.208 Uiso 1 1 calc R . .
C6F C -0.2045(3) -0.3170(5) 0.5442(3) 0.141(6) Uani 1 1 d GU . .
H6FA H -0.1961 -0.2636 0.5674 0.169 Uiso 1 1 calc R . .
C1B C -0.0073(2) -0.3013(5) 0.8426(3) 0.0353(18) Uani 1 1 d . . .
C2B C -0.00377(17) -0.4053(5) 0.8414(2) 0.0276(16) Uani 1 1 d . . .
C3B C -0.02743(18) -0.4410(5) 0.6569(2) 0.0308(16) Uani 1 1 d . . .
H3BA H -0.0306 -0.5111 0.6576 0.037 Uiso 1 1 calc R . .
C4B C -0.05431(19) -0.3782(5) 0.6540(2) 0.0315(17) Uani 1 1 d . . .
C5B C -0.04856(19) -0.2788(5) 0.6553(3) 0.0358(18) Uani 1 1 d . . .
C6B C 0.0182(2) -0.2372(5) 0.8431(3) 0.0381(18) Uani 1 1 d . . .
H6BA H 0.0151 -0.1669 0.8423 0.046 Uiso 1 1 calc R . .
C7B C -0.09052(18) -0.4167(5) 0.6475(3) 0.0321(17) Uani 1 1 d . B .
H7BA H -0.1089 -0.3682 0.6249 0.038 Uiso 1 1 calc R . .
C8B C -0.1020(2) -0.5195(6) 0.6225(3) 0.044(2) Uani 1 1 d . . .
H8BA H -0.0828 -0.5685 0.6415 0.052 Uiso 1 1 calc R B .
H8BB H -0.1238 -0.5412 0.6239 0.052 Uiso 1 1 calc R . .
C9B C -0.1094(3) -0.5205(8) 0.5689(3) 0.069(3) Uani 1 1 d . B .
H9BA H -0.1254 -0.4640 0.5513 0.083 Uiso 1 1 calc R . .
H9BB H -0.0866 -0.5099 0.5680 0.083 Uiso 1 1 calc R . .
C1J C -0.1262(2) -0.6155(5) 0.5416(3) 0.068(3) Uani 1 1 d GU . .
C2J C -0.1379(3) -0.6166(6) 0.4908(3) 0.114(5) Uani 1 1 d GU B .
H2JA H -0.1344 -0.5598 0.4751 0.137 Uiso 1 1 calc R . .
C3J C -0.1546(3) -0.7011(7) 0.4632(2) 0.134(6) Uani 1 1 d GU B .
H3JA H -0.1626 -0.7019 0.4284 0.161 Uiso 1 1 calc R . .
C4J C -0.1597(2) -0.7843(6) 0.4863(3) 0.118(5) Uani 1 1 d GU B .
H4JA H -0.1712 -0.8420 0.4673 0.141 Uiso 1 1 calc R . .
C5J C -0.1481(3) -0.7831(5) 0.5370(4) 0.124(5) Uani 1 1 d GU B .
H5JA H -0.1516 -0.8400 0.5528 0.148 Uiso 1 1 calc R . .
C6J C -0.1313(2) -0.6987(6) 0.5647(2) 0.115(5) Uani 1 1 d GU B .
H6JA H -0.1234 -0.6979 0.5994 0.138 Uiso 1 1 calc R . .
C0G C -0.0389(2) -0.2423(6) 0.8833(3) 0.049(2) Uani 1 1 d . . .
C1G C -0.0718(2) -0.2062(8) 0.8821(4) 0.045(5) Uiso 0.60 1 d PG A 1
C2G C -0.0756(2) -0.1980(8) 0.9247(3) 0.051(4) Uiso 0.60 1 d PG A 1
H2GA H -0.0570 -0.2202 0.9556 0.061 Uiso 0.60 1 calc PR A 1
C3G C -0.1066(3) -0.1572(8) 0.9220(3) 0.064(5) Uiso 0.60 1 d PG A 1
H3GA H -0.1092 -0.1516 0.9511 0.077 Uiso 0.60 1 calc PR A 1
C4G C -0.1338(2) -0.1247(8) 0.8767(4) 0.037(3) Uiso 0.60 1 d PG A 1
C5G C -0.1300(2) -0.1330(8) 0.8341(3) 0.052(4) Uiso 0.60 1 d PG A 1
H5GA H -0.1486 -0.1108 0.8031 0.062 Uiso 0.60 1 calc PR A 1
C6G C -0.0990(3) -0.1737(9) 0.8368(3) 0.047(4) Uiso 0.60 1 d PG A 1
H6GA H -0.0964 -0.1793 0.8077 0.057 Uiso 0.60 1 calc PR A 1
C7G C -0.1679(5) -0.0847(14) 0.8728(7) 0.068(6) Uiso 0.60 1 d P A 1
H7GA H -0.1839 -0.0654 0.8383 0.102 Uiso 0.60 1 calc PR A 1
H7GB H -0.1627 -0.0261 0.8943 0.102 Uiso 0.60 1 calc PR A 1
H7GC H -0.1795 -0.1361 0.8831 0.102 Uiso 0.60 1 calc PR A 1
C1G C -0.0752(3) -0.1940(10) 0.8703(5) 0.021(5) Uiso 0.40 1 d PG A 2
C2G C -0.0796(3) -0.1692(11) 0.9113(4) 0.045(6) Uiso 0.40 1 d PG A 2
H2GB H -0.0600 -0.1755 0.9438 0.054 Uiso 0.40 1 calc PR A 2
C3G C -0.1125(4) -0.1354(11) 0.9048(5) 0.039(5) Uiso 0.40 1 d PG A 2
H3GB H -0.1155 -0.1185 0.9328 0.047 Uiso 0.40 1 calc PR A 2
C4G C -0.1411(3) -0.1263(11) 0.8573(5) 0.032(5) Uiso 0.40 1 d PG A 2
C5G C -0.1367(3) -0.1511(10) 0.8163(4) 0.040(5) Uiso 0.40 1 d PG A 2
H5GB H -0.1562 -0.1449 0.7838 0.048 Uiso 0.40 1 calc PR A 2
C6G C -0.1038(3) -0.1849(10) 0.8228(4) 0.026(5) Uiso 0.40 1 d PG A 2
H6GB H -0.1008 -0.2018 0.7948 0.031 Uiso 0.40 1 calc PR A 2
C7G C -0.1766(6) -0.0909(16) 0.8516(8) 0.038(5) Uiso 0.40 1 d P A 2
H7GD H -0.1744 -0.0775 0.8845 0.057 Uiso 0.40 1 calc PR A 2
H7GE H -0.1947 -0.1426 0.8350 0.057 Uiso 0.40 1 calc PR A 2
H7GF H -0.1837 -0.0296 0.8318 0.057 Uiso 0.40 1 calc PR A 2
C0H C -0.0696(4) -0.1709(9) 0.6958(5) 0.039(3) Uiso 0.60 1 d P B 1
O6 O -0.0429(3) -0.1830(8) 0.7332(4) 0.071(3) Uiso 0.60 1 d P B 1
C1H C -0.1009(2) -0.1088(6) 0.6900(3) 0.041(3) Uiso 0.60 1 d PG B 1
C2H C -0.1341(2) -0.1123(7) 0.6479(3) 0.060(4) Uiso 0.60 1 d PG B 1
H2HA H -0.1373 -0.1518 0.6203 0.072 Uiso 0.60 1 calc PR B 1
C3H C -0.1627(2) -0.0580(7) 0.6461(3) 0.064(4) Uiso 0.60 1 d PG B 1
H3HA H -0.1853 -0.0604 0.6173 0.077 Uiso 0.60 1 calc PR B 1
C4H C -0.1580(2) -0.0002(7) 0.6865(4) 0.048(5) Uiso 0.60 1 d PG B 1
C5H C -0.1248(3) 0.0034(7) 0.7286(3) 0.057(4) Uiso 0.60 1 d PG B 1
H5HA H -0.1216 0.0429 0.7562 0.068 Uiso 0.60 1 calc PR B 1
C6H C -0.0963(2) -0.0509(7) 0.7304(3) 0.050(4) Uiso 0.60 1 d PG B 1
H6HA H -0.0736 -0.0485 0.7592 0.060 Uiso 0.60 1 calc PR B 1
C7H C -0.1861(5) 0.0637(13) 0.6916(7) 0.054(5) Uiso 0.60 1 d P B 1
H7HA H -0.1752 0.0956 0.7243 0.082 Uiso 0.60 1 calc PR B 1
H7HB H -0.2060 0.0212 0.6880 0.082 Uiso 0.60 1 calc PR B 1
H7HC H -0.1950 0.1152 0.6658 0.082 Uiso 0.60 1 calc PR B 1
O6 O -0.0814(6) -0.1110(14) 0.6020(8) 0.095(6) Uiso 0.40 1 d P B 2
C0H C -0.0864(6) -0.1392(18) 0.6380(9) 0.058(6) Uiso 0.40 1 d P B 2
C1H C -0.1127(4) -0.0867(11) 0.6511(6) 0.044(5) Uiso 0.40 1 d PG B 2
C2H C -0.1375(5) -0.0205(12) 0.6173(5) 0.091(9) Uiso 0.40 1 d PG B 2
H2HB H -0.1377 -0.0082 0.5865 0.109 Uiso 0.40 1 calc PR B 2
C3H C -0.1619(4) 0.0276(12) 0.6285(6) 0.096(9) Uiso 0.40 1 d PG B 2
H3HB H -0.1788 0.0728 0.6053 0.115 Uiso 0.40 1 calc PR B 2
C4H C -0.1615(4) 0.0095(12) 0.6735(7) 0.048(7) Uiso 0.40 1 d PG B 2
C5H C -0.1368(5) -0.0566(12) 0.7073(5) 0.079(8) Uiso 0.40 1 d PG B 2
H5HB H -0.1365 -0.0690 0.7381 0.095 Uiso 0.40 1 calc PR B 2
C6H C -0.1124(4) -0.1048(11) 0.6961(5) 0.069(7) Uiso 0.40 1 d PG B 2
H6HB H -0.0955 -0.1500 0.7193 0.082 Uiso 0.40 1 calc PR B 2
C7H C -0.1952(8) 0.050(2) 0.6742(11) 0.064(9) Uiso 0.40 1 d P B 2
H7HD H -0.2078 0.0953 0.6461 0.096 Uiso 0.40 1 calc PR B 2
H7HE H -0.1883 0.0857 0.7053 0.096 Uiso 0.40 1 calc PR B 2
H7HF H -0.2110 -0.0061 0.6715 0.096 Uiso 0.40 1 calc PR B 2
C100 C 0.0026(5) 1.0547(12) 0.4991(8) 0.194(9) Uani 1 1 d D . .
H10X H -0.0097 1.0919 0.5147 0.233 Uiso 1 1 calc R . .
H10Y H -0.0066 1.0779 0.4645 0.233 Uiso 1 1 calc R . .
Cl10 Cl 0.05099(13) 1.0711(3) 0.5342(2) 0.195(3) Uani 1 1 d D . .
Cl21 Cl 0.1392(2) 0.2973(6) 0.5320(3) 0.120(2) Uani 0.50 1 d PD . .
Cl20 Cl 0.1575(3) 0.0670(5) 0.5078(4) 0.162(4) Uani 0.50 1 d PD . .
C201 C 0.1147(7) 0.2335(18) 0.4879(9) 0.119(9) Uiso 0.50 1 d PD . .
H20A H 0.1198 0.2481 0.4602 0.143 Uiso 0.50 1 calc PR . .
H20B H 0.0897 0.2541 0.4773 0.143 Uiso 0.50 1 calc PR . .
C200 C 0.1174(9) 0.116(2) 0.4968(14) 0.176(15) Uiso 0.50 1 d PD . .
H20C H 0.0982 0.0834 0.4673 0.211 Uiso 0.50 1 calc PR . .
H20D H 0.1133 0.1014 0.5254 0.211 Uiso 0.50 1 calc PR . .
Cl30 Cl -0.0241(3) 0.3036(6) 0.7242(4) 0.153(4) Uani 0.50 1 d PD . .
C300 C 0.0019(12) 0.1802(18) 0.759(3) 0.178(17) Uiso 0.50 1 d PD . .
C301 C -0.0301(9) 0.108(2) 0.7272(13) 0.159(13) Uiso 0.50 1 d PD . .
Cl31 Cl 0.0000 -0.0030(6) 0.7500 0.309(7) Uani 1 2 d SD . .
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'
I I -0.4742 1.8119 '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 I1 118.79(5) . . ?
P1 Hg1 I4 119.68(5) . . ?
I1 Hg1 I4 109.50(2) . . ?
P1 Hg1 I3 98.36(5) . . ?
I1 Hg1 I3 112.26(2) . . ?
I4 Hg1 I3 94.515(18) . . ?
P2 Hg2 I2 118.83(5) . . ?
P2 Hg2 I4 113.76(5) . . ?
I2 Hg2 I4 111.80(2) . . ?
P2 Hg2 I3 105.34(5) . . ?
I2 Hg2 I3 109.88(2) . . ?
I4 Hg2 I3 94.010(18) . . ?
Hg2 I3 Hg1 84.410(18) . . ?
Hg1 I4 Hg2 86.277(17) . . ?
O1 P1 C1D 102.5(3) . . ?
O1 P1 C1C 103.5(3) . . ?
C1D P1 C1C 106.3(3) . . ?
O1 P1 Hg1 116.76(19) . . ?
C1D P1 Hg1 116.74(18) . . ?
C1C P1 Hg1 109.8(2) . . ?
O2 P2 C1E 104.8(3) . . ?
O2 P2 C1F 98.8(3) . . ?
C1E P2 C1F 107.2(3) . . ?
O2 P2 Hg2 116.7(2) . . ?
C1E P2 Hg2 113.0(2) . . ?
C1F P2 Hg2 114.9(3) . . ?
C1A O1 P1 125.3(4) . . ?
C5A O2 P2 123.8(4) . . ?
C0G O3 C1B 117.5(6) . . ?
C0H O5 C0H 83.5(14) . . ?
C0H O5 C5B 134.1(14) . . ?
C0H O5 C5B 121.8(8) . . ?
C6A C1A C2A 122.6(7) . . ?
C6A C1A O1 118.2(6) . . ?
C2A C1A O1 118.9(6) . . ?
C1A C2A C3A 117.4(6) . . ?
C1A C2A C7A 122.0(6) . . ?
C3A C2A C7A 120.6(6) . . ?
C2A C3A C4A 122.1(7) . . ?
C5A C4A C3A 116.1(6) . . ?
C5A C4A C7B 121.2(6) . . ?
C3A C4A C7B 122.6(7) . . ?
C6A C5A C4A 123.8(7) . . ?
C6A C5A O2 121.6(6) . . ?
C4A C5A O2 114.5(6) . . ?
C5A C6A C1A 118.0(7) . . ?
C2B C7A C8A 116.2(6) . . ?
C2B C7A C2A 109.3(5) . . ?
C8A C7A C2A 108.8(6) . . ?
C9A C8A C7A 114.5(6) . . ?
C8A C9A C1I 113.5(6) . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C9A 121.5(6) . . ?
C6I C1I C9A 118.4(6) . . ?
C3I C2I C1I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C P1 119.0(3) . . ?
C6C C1C P1 120.7(3) . . ?
C1C C2C C3C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P1 121.1(3) . . ?
C6D C1D P1 118.9(3) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P2 118.0(4) . . ?
C6E C1E P2 121.9(4) . . ?
C3E C2E C1E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P2 120.4(5) . . ?
C6F C1F P2 119.5(5) . . ?
C3F C2F C1F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C6B C1B O3 118.1(6) . . ?
C6B C1B C2B 121.9(7) . . ?
O3 C1B C2B 119.9(6) . . ?
C3B C2B C1B 116.9(6) 2_556 . ?
C3B C2B C7A 124.4(6) 2_556 . ?
C1B C2B C7A 118.5(6) . . ?
C2B C3B C4B 122.4(7) 2_556 . ?
C5B C4B C3B 117.6(7) . . ?
C5B C4B C7B 119.3(6) . . ?
C3B C4B C7B 123.0(6) . . ?
C4B C5B C6B 123.5(7) . 2_556 ?
C4B C5B O5 117.9(7) . . ?
C6B C5B O5 118.6(7) 2_556 . ?
C1B C6B C5B 117.6(7) . 2_556 ?
C4A C7B C8B 109.0(6) . . ?
C4A C7B C4B 113.7(6) . . ?
C8B C7B C4B 115.2(6) . . ?
C9B C8B C7B 113.7(7) . . ?
C1J C9B C8B 114.2(7) . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J C9B 117.1(6) . . ?
C6J C1J C9B 122.9(6) . . ?
C3J C2J C1J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C5J C4J C3J 120.0 . . ?
C4J C5J C6J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
O4 C0G O3 121.8(8) . . ?
O4 C0G C1G 118.8(9) . . ?
O3 C0G C1G 119.2(8) . . ?
O4 C0G C1G 131.0(9) . . ?
O3 C0G C1G 107.2(8) . . ?
C1G C0G C1G 13.4(8) . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C0G 122.2(8) . . ?
C6G C1G C0G 117.7(8) . . ?
C3G C2G C1G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C7G 119.3(10) . . ?
C3G C4G C7G 120.7(10) . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C0G 114.1(9) . . ?
C6G C1G C0G 125.4(8) . . ?
C1G C2G C3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C7G 121.5(12) . . ?
C3G C4G C7G 118.5(12) . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
O6 C0H O5 120.5(13) . . ?
O6 C0H C1H 125.4(13) . . ?
O5 C0H C1H 114.1(10) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C0H 122.8(8) . . ?
C6H C1H C0H 117.1(8) . . ?
C3H C2H C1H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H C7H 112.4(10) . . ?
C3H C4H C7H 127.6(10) . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
O5 C0H O6 118(2) . . ?
O5 C0H C1H 119(2) . . ?
O6 C0H C1H 122(2) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C0H 119.2(14) . . ?
C6H C1H C0H 120.8(14) . . ?
C1H C2H C3H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H C7H 126.4(17) . . ?
C3H C4H C7H 112.1(17) . . ?
C4H C5H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C100 C100 Cl10 104.0(17) 5_576 . ?
Cl21 C201 C200 116(2) . . ?
C201 C200 Cl20 114(2) . . ?
C300 Cl30 Cl30 64.0(16) 2_556 2_556 ?
C300 Cl30 C300 14(5) 2_556 . ?
Cl30 Cl30 C300 56.6(11) 2_556 . ?
C300 C300 C301 98(10) 2_556 2_556 ?
C300 C300 C301 65(8) 2_556 . ?
C301 C300 C301 97(3) 2_556 . ?
C300 C300 Cl30 100(7) 2_556 2_556 ?
C301 C300 Cl30 106(3) 2_556 2_556 ?
C301 C300 Cl30 154(3) . 2_556 ?
C300 C300 Cl30 66(4) 2_556 . ?
C301 C300 Cl30 153(5) 2_556 . ?
C301 C300 Cl30 95(2) . . ?
Cl30 C300 Cl30 59.3(11) 2_556 . ?
C300 C301 C300 18(6) 2_556 . ?
C300 C301 Cl31 95.7(18) 2_556 . ?
C300 C301 Cl31 91(3) . . ?
C301 Cl31 C301 74(2) 2_556 . ?
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 2.4853(19) . ?
Hg1 I1 2.6862(7) . ?
Hg1 I4 2.8355(6) . ?
Hg1 I3 2.9279(7) . ?
Hg2 P2 2.516(2) . ?
Hg2 I2 2.6639(7) . ?
Hg2 I4 2.8889(6) . ?
Hg2 I3 2.8988(7) . ?
P1 O1 1.613(5) . ?
P1 C1D 1.783(4) . ?
P1 C1C 1.810(4) . ?
P2 O2 1.600(5) . ?
P2 C1E 1.787(5) . ?
P2 C1F 1.794(6) . ?
O1 C1A 1.410(8) . ?
O2 C5A 1.425(8) . ?
O3 C0G 1.357(10) . ?
O3 C1B 1.398(8) . ?
O4 C0G 1.206(10) . ?
O5 C0H 1.16(2) . ?
O5 C0H 1.273(14) . ?
O5 C5B 1.401(9) . ?
C1A C6A 1.376(10) . ?
C1A C2A 1.377(10) . ?
C2A C3A 1.386(9) . ?
C2A C7A 1.530(10) . ?
C3A C4A 1.401(10) . ?
C4A C5A 1.389(10) . ?
C4A C7B 1.530(10) . ?
C5A C6A 1.345(10) . ?
C7A C2B 1.521(9) . ?
C7A C8A 1.530(9) . ?
C8A C9A 1.505(10) . ?
C9A C1I 1.529(9) . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 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 . ?
C1B C6B 1.373(10) . ?
C1B C2B 1.403(9) . ?
C2B C3B 1.383(9) 2_556 ?
C3B C2B 1.383(9) 2_556 ?
C3B C4B 1.385(10) . ?
C4B C5B 1.350(10) . ?
C4B C7B 1.540(10) . ?
C5B C6B 1.381(10) 2_556 ?
C6B C5B 1.381(10) 2_556 ?
C7B C8B 1.538(10) . ?
C8B C9B 1.515(11) . ?
C9B C1J 1.504(10) . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C2J C3J 1.3900 . ?
C3J C4J 1.3900 . ?
C4J C5J 1.3900 . ?
C5J C6J 1.3900 . ?
C0G C1G 1.457(11) . ?
C0G C1G 1.537(13) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C4G C7G 1.49(2) . ?
C5G C6G 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C4G C7G 1.51(2) . ?
C5G C6G 1.3900 . ?
C0H O6 1.183(15) . ?
C0H C1H 1.506(15) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C4H C7H 1.532(19) . ?
C5H C6H 1.3900 . ?
O6 C0H 1.27(3) . ?
C0H C1H 1.52(3) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C4H C7H 1.54(3) . ?
C5H C6H 1.3900 . ?
C100 C100 1.49(3) 5_576 ?
C100 Cl10 1.825(17) . ?
Cl21 C201 1.52(2) . ?
Cl20 C200 1.70(3) . ?
C201 C200 1.59(3) . ?
Cl30 C300 1.85(2) 2_556 ?
Cl30 Cl30 1.91(2) 2_556 ?
Cl30 C300 1.99(4) . ?
C300 C300 0.48(15) 2_556 ?
C300 C301 1.44(3) 2_556 ?
C300 C301 1.57(6) . ?
C300 Cl30 1.85(2) 2_556 ?
C301 C300 1.44(3) 2_556 ?
C301 Cl31 1.87(2) . ?
Cl31 C301 1.87(2) 2_556 ?
