#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013325.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_7013325
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 Cl24 Hg4 O12 P4'
_chemical_formula_weight         3959.87
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.6994(2)
_cell_length_b                   16.04820(10)
_cell_length_c                   38.9034(2)
_cell_measurement_temperature    200(2)
_cell_volume                     16145.89(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.106
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            187054
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.4665
_exptl_absorpt_correction_T_min  0.2098
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         36959
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                21939
_reflns_number_total             36959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306408p.txt
_cod_data_source_block           6a
_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        16145.89(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013325
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 -0.345968(9) 0.699691(14) 0.655124(6) 0.03791(6) Uani 1 1 d . . .
Hg2 Hg -0.200919(9) 0.676409(14) 0.692530(6) 0.03820(6) Uani 1 1 d . . .
Hg3 Hg -0.188341(10) 0.983074(15) 0.360601(6) 0.04527(7) Uani 1 1 d . . .
Hg4 Hg -0.324131(10) 0.937280(15) 0.310889(6) 0.04675(7) Uani 1 1 d . . .
P1 P -0.39018(5) 0.58357(9) 0.62052(3) 0.0294(3) Uani 1 1 d . . .
P2 P -0.17073(5) 0.54411(9) 0.67597(3) 0.0308(3) Uani 1 1 d . . .
P3 P -0.12613(6) 0.86897(9) 0.37195(3) 0.0329(3) Uani 1 1 d . . .
P4 P -0.34187(6) 0.79086(9) 0.29924(3) 0.0339(3) Uani 1 1 d . . .
Cl1 Cl -0.38218(8) 0.82185(11) 0.67466(5) 0.0719(5) Uani 1 1 d . . .
Cl2 Cl -0.16257(6) 0.79811(10) 0.72300(4) 0.0519(4) Uani 1 1 d . . .
Cl3 Cl -0.28398(6) 0.64420(10) 0.71487(3) 0.0439(4) Uani 1 1 d . . .
Cl4 Cl -0.26376(5) 0.75748(9) 0.63925(3) 0.0386(3) Uani 1 1 d . . .
Cl6 Cl -0.36725(7) 1.05966(11) 0.28346(5) 0.0669(5) Uani 1 1 d . . .
Cl5 Cl -0.18134(7) 1.12715(11) 0.37612(5) 0.0675(5) Uani 1 1 d . . .
Cl7 Cl -0.23257(6) 0.94781(10) 0.29449(4) 0.0466(4) Uani 1 1 d . . .
Cl8 Cl -0.28021(6) 0.96791(11) 0.37582(4) 0.0542(4) Uani 1 1 d . . .
O1 O -0.36362(12) 0.5523(2) 0.58980(8) 0.0279(8) Uani 1 1 d . . .
O2 O -0.17795(13) 0.5395(2) 0.63363(8) 0.0317(8) Uani 1 1 d . . .
O3 O -0.34948(14) 0.4707(2) 0.51076(9) 0.0387(9) Uani 1 1 d . A .
O4 O -0.26730(18) 0.4332(3) 0.51685(13) 0.0761(15) Uani 1 1 d . A .
O5 O -0.34402(13) 0.5203(2) 0.39126(8) 0.0342(9) Uani 1 1 d . . .
O6 O -0.43087(16) 0.5096(3) 0.37797(11) 0.0632(13) Uani 1 1 d . . .
O7 O -0.14736(13) 0.7851(2) 0.38615(9) 0.0365(9) Uani 1 1 d . . .
O8 O -0.32687(14) 0.7303(2) 0.33327(8) 0.0361(9) Uani 1 1 d . . .
O9 O -0.13658(14) 0.6063(2) 0.43794(9) 0.0422(10) Uani 1 1 d . C .
O10 O -0.21052(16) 0.5341(3) 0.41857(10) 0.0527(11) Uani 1 1 d . C .
O11 O -0.13969(13) 0.4898(2) 0.55082(9) 0.0353(9) Uani 1 1 d . C .
O12 O -0.05628(15) 0.5218(3) 0.57558(11) 0.0568(12) Uani 1 1 d . C .
C1A C -0.31405(18) 0.5743(3) 0.58669(12) 0.0242(11) Uani 1 1 d . . .
C2A C -0.30938(19) 0.6165(3) 0.55645(12) 0.0258(11) Uani 1 1 d . . .
C3A C -0.25917(19) 0.6353(3) 0.55461(12) 0.0271(12) Uani 1 1 d . . .
H3AA H -0.2550 0.6645 0.5343 0.033 Uiso 1 1 calc R . .
C4A C -0.21511(19) 0.6148(3) 0.58016(12) 0.0266(11) Uani 1 1 d . C .
C5A C -0.22239(19) 0.5677(3) 0.60863(12) 0.0257(11) Uani 1 1 d . . .
C6A C -0.27160(19) 0.5467(3) 0.61199(12) 0.0279(12) Uani 1 1 d . . .
H6AA H -0.2758 0.5139 0.6314 0.033 Uiso 1 1 calc R . .
C7A C -0.35533(19) 0.6434(3) 0.52660(12) 0.0250(11) Uani 1 1 d . . .
H7AA H -0.3865 0.6148 0.5309 0.030 Uiso 1 1 calc R . .
C8A C -0.3650(2) 0.7370(3) 0.52798(12) 0.0338(13) Uani 1 1 d . . .
H8AA H -0.3332 0.7674 0.5268 0.041 Uiso 1 1 calc R . .
H8AB H -0.3928 0.7532 0.5070 0.041 Uiso 1 1 calc R . .
C9A C -0.3806(2) 0.7625(3) 0.56149(13) 0.0389(14) Uani 1 1 d . . .
H9AA H -0.4127 0.7326 0.5623 0.047 Uiso 1 1 calc R . .
H9AB H -0.3532 0.7448 0.5824 0.047 Uiso 1 1 calc R . .
C1Q C -0.38958(16) 0.85524(18) 0.56424(10) 0.0459(16) Uani 1 1 d G . .
C2Q C -0.43953(14) 0.8855(2) 0.56002(11) 0.0557(17) Uani 1 1 d G . .
H2QA H -0.4679 0.8480 0.5557 0.067 Uiso 1 1 calc R . .
C3Q C -0.44792(15) 0.9706(3) 0.56213(12) 0.078(2) Uani 1 1 d G . .
H3QA H -0.4821 0.9913 0.5592 0.094 Uiso 1 1 calc R . .
C4Q C -0.4064(2) 1.02548(18) 0.56844(12) 0.080(3) Uani 1 1 d G . .
H4QA H -0.4121 1.0837 0.5699 0.096 Uiso 1 1 calc R . .
C5Q C -0.35641(17) 0.9953(2) 0.57266(12) 0.076(2) Uani 1 1 d G . .
H5QA H -0.3280 1.0328 0.5770 0.091 Uiso 1 1 calc R . .
C6Q C -0.34802(13) 0.9101(3) 0.57055(11) 0.0602(19) Uani 1 1 d G . .
H6QA H -0.3139 0.8895 0.5734 0.072 Uiso 1 1 calc R . .
C1E C -0.45425(10) 0.6091(2) 0.59582(9) 0.0335(13) Uani 1 1 d G . .
C2E C -0.48145(14) 0.6729(2) 0.60721(9) 0.0521(17) Uani 1 1 d G . .
H2EA H -0.4659 0.7036 0.6280 0.063 Uiso 1 1 calc R . .
C3E C -0.53146(14) 0.6918(2) 0.58818(11) 0.0630(19) Uani 1 1 d G . .
H3EA H -0.5500 0.7354 0.5960 0.076 Uiso 1 1 calc R . .
C4E C -0.55427(10) 0.6470(2) 0.55775(10) 0.0531(17) Uani 1 1 d G . .
H4EA H -0.5885 0.6599 0.5447 0.064 Uiso 1 1 calc R . .
C5E C -0.52708(13) 0.5832(2) 0.54636(8) 0.0475(16) Uani 1 1 d G . .
H5EA H -0.5427 0.5525 0.5256 0.057 Uiso 1 1 calc R . .
C6E C -0.47707(13) 0.5642(2) 0.56540(9) 0.0426(15) Uani 1 1 d G . .
H6EA H -0.4585 0.5206 0.5576 0.051 Uiso 1 1 calc R . .
C1F C -0.39630(14) 0.4942(2) 0.64670(9) 0.0340(13) Uani 1 1 d G . .
C2F C -0.44380(12) 0.4548(3) 0.64254(10) 0.075(2) Uani 1 1 d G . .
H2FA H -0.4735 0.4762 0.6261 0.090 Uiso 1 1 calc R . .
C3F C -0.44779(14) 0.3842(3) 0.66235(12) 0.099(3) Uani 1 1 d G . .
H3FA H -0.4803 0.3572 0.6595 0.119 Uiso 1 1 calc R . .
C4F C -0.40429(17) 0.3529(2) 0.68634(11) 0.070(2) Uani 1 1 d G . .
H4FA H -0.4070 0.3046 0.6999 0.084 Uiso 1 1 calc R . .
C5F C -0.35679(13) 0.3923(3) 0.69050(10) 0.067(2) Uani 1 1 d G . .
H5FA H -0.3271 0.3710 0.7069 0.081 Uiso 1 1 calc R . .
C6F C -0.35280(11) 0.4630(3) 0.67069(10) 0.0572(18) Uani 1 1 d G . .
H6FA H -0.3203 0.4899 0.6735 0.069 Uiso 1 1 calc R . .
C1G C -0.10230(10) 0.5318(2) 0.69195(9) 0.0345(13) Uani 1 1 d G . .
C2G C -0.08104(14) 0.4631(2) 0.71208(10) 0.0555(18) Uani 1 1 d G . .
H2GA H -0.1029 0.4205 0.7170 0.067 Uiso 1 1 calc R . .
C3G C -0.02774(15) 0.4567(2) 0.72498(11) 0.072(2) Uani 1 1 d G . .
H3GA H -0.0132 0.4097 0.7387 0.086 Uiso 1 1 calc R . .
C4G C 0.00429(10) 0.5191(3) 0.71776(11) 0.070(2) Uani 1 1 d G . .
H4GA H 0.0407 0.5147 0.7266 0.084 Uiso 1 1 calc R . .
C5G C -0.01697(13) 0.5878(3) 0.69763(11) 0.069(2) Uani 1 1 d G . .
H5GA H 0.0049 0.6305 0.6927 0.083 Uiso 1 1 calc R . .
C6G C -0.07027(14) 0.5942(2) 0.68472(10) 0.0542(17) Uani 1 1 d G . .
H6GA H -0.0848 0.6412 0.6710 0.065 Uiso 1 1 calc R . .
C1H C -0.19892(14) 0.45156(17) 0.68904(8) 0.0328(13) Uani 1 1 d G . .
C2H C -0.20210(15) 0.3794(2) 0.66888(7) 0.0469(16) Uani 1 1 d G . .
H2HA H -0.1945 0.3811 0.6463 0.056 Uiso 1 1 calc R . .
C3H C -0.21643(17) 0.30459(18) 0.68175(10) 0.0604(19) Uani 1 1 d G . .
H3HA H -0.2186 0.2552 0.6680 0.072 Uiso 1 1 calc R . .
C4H C -0.22758(16) 0.30202(18) 0.71478(10) 0.0558(18) Uani 1 1 d G . .
H4HA H -0.2374 0.2509 0.7236 0.067 Uiso 1 1 calc R . .
C5H C -0.22440(15) 0.3742(2) 0.73495(7) 0.0520(17) Uani 1 1 d G . .
H5HA H -0.2320 0.3725 0.7575 0.062 Uiso 1 1 calc R . .
C6H C -0.21007(15) 0.44900(19) 0.72208(8) 0.0422(15) Uani 1 1 d G . .
H6HA H -0.2079 0.4983 0.7359 0.051 Uiso 1 1 calc R . .
C1B C -0.3457(2) 0.5291(3) 0.48442(13) 0.0309(12) Uani 1 1 d . . .
C2B C -0.34897(18) 0.6126(3) 0.49090(12) 0.0253(11) Uani 1 1 d . . .
C3B C -0.34878(18) 0.6668(3) 0.46273(12) 0.0259(11) Uani 1 1 d . . .
H3BA H -0.3497 0.7251 0.4667 0.031 Uiso 1 1 calc R . .
C4B C -0.34721(18) 0.6387(3) 0.42929(12) 0.0260(11) Uani 1 1 d . . .
C5B C -0.34578(19) 0.5543(3) 0.42449(12) 0.0281(12) Uani 1 1 d . . .
C6B C -0.3442(2) 0.4992(3) 0.45111(13) 0.0331(13) Uani 1 1 d . . .
H6BA H -0.3421 0.4411 0.4471 0.040 Uiso 1 1 calc R . .
C7B C -0.34929(19) 0.6969(3) 0.39782(13) 0.0310(12) Uani 1 1 d . . .
H7BA H -0.3644 0.6638 0.3759 0.037 Uiso 1 1 calc R . .
C8B C -0.3836(2) 0.7739(3) 0.39636(13) 0.0355(13) Uani 1 1 d . . .
H8BA H -0.3787 0.8111 0.3772 0.043 Uiso 1 1 calc R . .
H8BB H -0.3725 0.8046 0.4191 0.043 Uiso 1 1 calc R . .
C9B C -0.4417(2) 0.7522(4) 0.38971(14) 0.0474(16) Uani 1 1 d . . .
H9BA H -0.4618 0.7952 0.3739 0.057 Uiso 1 1 calc R . .
H9BB H -0.4478 0.6984 0.3769 0.057 Uiso 1 1 calc R . .
C1R C -0.46272(13) 0.7457(2) 0.42229(8) 0.0400(14) Uani 1 1 d G . .
C2R C -0.47218(14) 0.66868(18) 0.43574(9) 0.0428(15) Uani 1 1 d G . .
H2RA H -0.4655 0.6189 0.4244 0.051 Uiso 1 1 calc R . .
C3R C -0.49143(15) 0.66441(19) 0.46576(9) 0.0518(17) Uani 1 1 d G . .
H3RA H -0.4979 0.6117 0.4750 0.062 Uiso 1 1 calc R . .
C4R C -0.50123(14) 0.7372(2) 0.48234(8) 0.0488(16) Uani 1 1 d G . .
H4RA H -0.5144 0.7343 0.5029 0.059 Uiso 1 1 calc R . .
C5R C -0.49177(15) 0.81423(19) 0.46889(9) 0.0487(16) Uani 1 1 d G . .
H5RA H -0.4985 0.8640 0.4802 0.058 Uiso 1 1 calc R . .
C6R C -0.47251(14) 0.81850(18) 0.43887(9) 0.0465(15) Uani 1 1 d G . .
H6RA H -0.4660 0.8712 0.4297 0.056 Uiso 1 1 calc R . .
C1I C -0.3073(2) 0.4210(4) 0.52339(15) 0.0489(16) Uani 1 1 d D . .
C2I C -0.3240(4) 0.3418(6) 0.5407(2) 0.044(3) Uiso 0.60 1 d PD A 1
H2IA H -0.3417 0.2995 0.5229 0.053 Uiso 0.60 1 calc PR A 1
C3I C -0.3545(5) 0.3645(8) 0.5672(3) 0.078(5) Uiso 0.60 1 d PD A 1
H3IA H -0.3863 0.3944 0.5547 0.094 Uiso 0.60 1 calc PR A 1
H3IB H -0.3337 0.4030 0.5850 0.094 Uiso 0.60 1 calc PR A 1
C4I C -0.3697(5) 0.2898(7) 0.5862(3) 0.066(4) Uiso 0.60 1 d PD A 1
H4IA H -0.3879 0.3093 0.6040 0.079 Uiso 0.60 1 calc PR A 1
H4IB H -0.3940 0.2546 0.5688 0.079 Uiso 0.60 1 calc PR A 1
C5I C -0.3257(5) 0.2403(9) 0.6038(3) 0.082(5) Uiso 0.60 1 d PD A 1
H5IA H -0.3381 0.1835 0.6074 0.099 Uiso 0.60 1 calc PR A 1
H5IB H -0.3110 0.2645 0.6275 0.099 Uiso 0.60 1 calc PR A 1
C6I C -0.2829(5) 0.2327(8) 0.5849(3) 0.073(4) Uiso 0.60 1 d PD A 1
H6IA H -0.2508 0.2166 0.6026 0.087 Uiso 0.60 1 calc PR A 1
H6IB H -0.2917 0.1867 0.5675 0.087 Uiso 0.60 1 calc PR A 1
C7I C -0.2717(4) 0.3086(7) 0.5659(3) 0.057(3) Uiso 0.60 1 d PD A 1
H7IA H -0.2468 0.2948 0.5516 0.069 Uiso 0.60 1 calc PR A 1
H7IB H -0.2562 0.3522 0.5832 0.069 Uiso 0.60 1 calc PR A 1
C2I C -0.3123(5) 0.3655(8) 0.5529(4) 0.045(4) Uiso 0.40 1 d PD A 2
H2IB H -0.2925 0.3902 0.5759 0.054 Uiso 0.40 1 calc PR A 2
C3I C -0.3662(5) 0.3474(9) 0.5552(4) 0.039(4) Uiso 0.40 1 d PD A 2
H3IC H -0.3888 0.3433 0.5309 0.047 Uiso 0.40 1 calc PR A 2
H3ID H -0.3787 0.3946 0.5672 0.047 Uiso 0.40 1 calc PR A 2
C4I C -0.3715(8) 0.2673(11) 0.5752(5) 0.076(7) Uiso 0.40 1 d PD A 2
H4IC H -0.3861 0.2838 0.5952 0.091 Uiso 0.40 1 calc PR A 2
H4ID H -0.3983 0.2334 0.5590 0.091 Uiso 0.40 1 calc PR A 2
C5I C -0.3285(7) 0.2107(12) 0.5900(5) 0.073(6) Uiso 0.40 1 d PD A 2
H5IC H -0.3093 0.2308 0.6136 0.088 Uiso 0.40 1 calc PR A 2
H5ID H -0.3421 0.1544 0.5929 0.088 Uiso 0.40 1 calc PR A 2
C6I C -0.2948(10) 0.2069(13) 0.5668(6) 0.115(9) Uiso 0.40 1 d PD A 2
H6IC H -0.3080 0.1623 0.5493 0.138 Uiso 0.40 1 calc PR A 2
H6ID H -0.2607 0.1880 0.5812 0.138 Uiso 0.40 1 calc PR A 2
C7I C -0.2851(7) 0.2818(10) 0.5461(5) 0.071(5) Uiso 0.40 1 d PD A 2
H7IC H -0.2966 0.2684 0.5205 0.085 Uiso 0.40 1 calc PR A 2
H7ID H -0.2473 0.2917 0.5517 0.085 Uiso 0.40 1 calc PR A 2
C1J C -0.3908(2) 0.4962(3) 0.37004(14) 0.0390(14) Uani 1 1 d . . .
C2J C -0.3843(2) 0.4538(3) 0.33706(13) 0.0388(14) Uani 1 1 d . . .
H2JA H -0.4185 0.4294 0.3248 0.047 Uiso 1 1 calc R . .
C3J C -0.3460(3) 0.3848(4) 0.34419(17) 0.067(2) Uani 1 1 d . . .
H3JA H -0.3563 0.3436 0.3601 0.080 Uiso 1 1 calc R . .
H3JB H -0.3117 0.4073 0.3566 0.080 Uiso 1 1 calc R . .
C4J C -0.3415(3) 0.3409(5) 0.31002(19) 0.088(3) Uani 1 1 d . . .
H4JA H -0.3144 0.2973 0.3157 0.106 Uiso 1 1 calc R . .
H4JB H -0.3747 0.3138 0.2985 0.106 Uiso 1 1 calc R . .
C5J C -0.3278(3) 0.4040(5) 0.2854(2) 0.088(3) Uani 1 1 d . . .
H5JA H -0.2933 0.4277 0.2964 0.106 Uiso 1 1 calc R . .
H5JB H -0.3257 0.3760 0.2631 0.106 Uiso 1 1 calc R . .
C6J C -0.3664(4) 0.4728(5) 0.27686(18) 0.088(3) Uani 1 1 d . . .
H6JA H -0.4006 0.4502 0.2644 0.106 Uiso 1 1 calc R . .
H6JB H -0.3558 0.5139 0.2611 0.106 Uiso 1 1 calc R . .
C7J C -0.3702(3) 0.5161(4) 0.31238(17) 0.080(2) Uani 1 1 d . . .
H7JA H -0.3365 0.5420 0.3239 0.096 Uiso 1 1 calc R . .
H7JB H -0.3966 0.5607 0.3071 0.096 Uiso 1 1 calc R . .
C1C C -0.1971(2) 0.7708(3) 0.38957(13) 0.0332(13) Uani 1 1 d . . .
C2C C -0.20449(19) 0.7549(3) 0.42334(13) 0.0293(12) Uani 1 1 d . C .
C3C C -0.2533(2) 0.7315(3) 0.42507(12) 0.0312(12) Uani 1 1 d . . .
H3CA H -0.2589 0.7206 0.4478 0.037 Uiso 1 1 calc R . .
C4C C -0.29487(19) 0.7228(3) 0.39572(12) 0.0280(12) Uani 1 1 d . . .
C5C C -0.2850(2) 0.7413(3) 0.36308(12) 0.0315(12) Uani 1 1 d . . .
C6C C -0.2374(2) 0.7634(3) 0.35937(13) 0.0334(13) Uani 1 1 d . . .
H6CA H -0.2319 0.7736 0.3365 0.040 Uiso 1 1 calc R . .
C7C C -0.1608(2) 0.7662(3) 0.45669(13) 0.0378(14) Uani 1 1 d D . .
H7CA H -0.1275 0.7707 0.4495 0.045 Uiso 1 1 calc R B 1
C8C2 C -0.1728(3) 0.8526(5) 0.4716(2) 0.038(2) Uiso 0.40 1 d PD C 1
H8CA H -0.1892 0.8885 0.4512 0.045 Uiso 0.40 1 calc PR C 1
H8CB H -0.1986 0.8435 0.4856 0.045 Uiso 0.40 1 calc PR C 1
C9C2 C -0.1284(4) 0.8998(6) 0.4943(3) 0.024(3) Uiso 0.40 1 d PD C 1
H9CA H -0.1001 0.9031 0.4820 0.029 Uiso 0.40 1 calc PR C 1
H9CB H -0.1151 0.8692 0.5169 0.029 Uiso 0.40 1 calc PR C 1
C1S2 C -0.1433(4) 0.9864(5) 0.5025(3) 0.033(3) Uiso 0.40 1 d PGD C 1
C2S2 C -0.1649(5) 0.9978(6) 0.5312(3) 0.064(6) Uiso 0.40 1 d PG C 1
H2SA H -0.1668 0.9524 0.5465 0.077 Uiso 0.40 1 calc PR C 1
C3S2 C -0.1836(5) 1.0756(8) 0.5375(3) 0.082(9) Uiso 0.40 1 d PG C 1
H3SA H -0.1983 1.0834 0.5572 0.098 Uiso 0.40 1 calc PR C 1
C4S2 C -0.1808(5) 1.1420(6) 0.5151(4) 0.072(6) Uiso 0.40 1 d PG C 1
H4SA H -0.1936 1.1952 0.5195 0.086 Uiso 0.40 1 calc PR C 1
C5S2 C -0.1593(5) 1.1306(5) 0.4864(3) 0.074(8) Uiso 0.40 1 d PG C 1
H5SA H -0.1574 1.1760 0.4711 0.088 Uiso 0.40 1 calc PR C 1
C6S2 C -0.1405(4) 1.0528(6) 0.4801(2) 0.048(4) Uiso 0.40 1 d PG C 1
H6SA H -0.1258 1.0450 0.4605 0.057 Uiso 0.40 1 calc PR C 1
C8C3 C -0.1728(3) 0.8526(5) 0.4716(2) 0.038(2) Uiso 0.25 1 d PD C 2
H8CC H -0.2095 0.8496 0.4726 0.045 Uiso 0.25 1 calc PR C 2
H8CD H -0.1523 0.8536 0.4966 0.045 Uiso 0.25 1 calc PR C 2
C9C3 C -0.1666(9) 0.9348(9) 0.4578(5) 0.045(6) Uiso 0.25 1 d PD C 2
H9CC H -0.1958 0.9443 0.4368 0.054 Uiso 0.25 1 calc PR C 2
H9CD H -0.1346 0.9345 0.4493 0.054 Uiso 0.25 1 calc PR C 2
C1S3 C -0.1638(7) 1.0100(8) 0.4829(5) 0.049(7) Uiso 0.25 1 d PGD C 2
C2S3 C -0.1419(7) 1.0787(10) 0.4706(4) 0.057(8) Uiso 0.25 1 d PG C 2
H2SB H -0.1258 1.0727 0.4515 0.068 Uiso 0.25 1 calc PR C 2
C3S3 C -0.1435(7) 1.1564(8) 0.4861(5) 0.046(7) Uiso 0.25 1 d PG C 2
H3SB H -0.1285 1.2034 0.4777 0.055 Uiso 0.25 1 calc PR C 2
C4S3 C -0.1671(8) 1.1653(8) 0.5140(5) 0.059(9) Uiso 0.25 1 d PG C 2
H4SB H -0.1683 1.2183 0.5246 0.071 Uiso 0.25 1 calc PR C 2
C5S3 C -0.1891(7) 1.0965(11) 0.5263(4) 0.054(7) Uiso 0.25 1 d PG C 2
H5SB H -0.2052 1.1026 0.5454 0.065 Uiso 0.25 1 calc PR C 2
C6S3 C -0.1874(7) 1.0189(9) 0.5108(5) 0.074(9) Uiso 0.25 1 d PG C 2
H6SB H -0.2024 0.9719 0.5192 0.088 Uiso 0.25 1 calc PR C 2
C8C1 C -0.1469(7) 0.8507(10) 0.4747(6) 0.066(7) Uiso 0.35 1 d PD C 3
H8CE H -0.1237 0.8436 0.4987 0.079 Uiso 0.35 1 calc PR C 3
H8CF H -0.1296 0.8866 0.4605 0.079 Uiso 0.35 1 calc PR C 3
C9C1 C -0.1974(6) 0.8877(9) 0.4769(5) 0.056(5) Uiso 0.35 1 d PD C 3
H9CE H -0.2129 0.8554 0.4934 0.067 Uiso 0.35 1 calc PR C 3
H9CF H -0.2221 0.8890 0.4533 0.067 Uiso 0.35 1 calc PR C 3
C1S1 C -0.1828(6) 0.9799(7) 0.4916(4) 0.069(6) Uiso 0.35 1 d PGD C 3
C2S1 C -0.1713(6) 1.0385(9) 0.4684(3) 0.065(6) Uiso 0.35 1 d PG C 3
H2SC H -0.1726 1.0234 0.4445 0.078 Uiso 0.35 1 calc PR C 3
C3S1 C -0.1577(6) 1.1192(8) 0.4800(4) 0.084(11) Uiso 0.35 1 d PG C 3
H3SC H -0.1498 1.1592 0.4642 0.100 Uiso 0.35 1 calc PR C 3
C4S1 C -0.1557(5) 1.1412(7) 0.5149(4) 0.062(6) Uiso 0.35 1 d PG C 3
H4SC H -0.1464 1.1964 0.5229 0.074 Uiso 0.35 1 calc PR C 3
C5S1 C -0.1672(5) 1.0826(9) 0.5381(3) 0.062(7) Uiso 0.35 1 d PG C 3
H5SC H -0.1659 1.0977 0.5619 0.075 Uiso 0.35 1 calc PR C 3
C6S1 C -0.1808(6) 1.0019(8) 0.5264(3) 0.070(8) Uiso 0.35 1 d PG C 3
H6SC H -0.1887 0.9619 0.5423 0.084 Uiso 0.35 1 calc PR C 3
C1K C -0.07004(12) 0.8946(2) 0.40612(8) 0.0360(13) Uani 1 1 d G . .
C2K C -0.03589(15) 0.83225(18) 0.42193(10) 0.0517(17) Uani 1 1 d G . .
H2KA H -0.0422 0.7761 0.4144 0.062 Uiso 1 1 calc R . .
C3K C 0.00752(14) 0.8521(3) 0.44875(10) 0.0584(18) Uani 1 1 d G . .
H3KA H 0.0309 0.8095 0.4596 0.070 Uiso 1 1 calc R . .
C4K C 0.01680(13) 0.9343(3) 0.45976(9) 0.067(2) Uani 1 1 d G . .
H4KA H 0.0465 0.9478 0.4781 0.081 Uiso 1 1 calc R . .
C5K C -0.01735(16) 0.9966(2) 0.44395(10) 0.066(2) Uani 1 1 d G . .
H5KA H -0.0110 1.0528 0.4515 0.079 Uiso 1 1 calc R . .
C6K C -0.06076(14) 0.9768(2) 0.41713(10) 0.0481(16) Uani 1 1 d G . .
H6KA H -0.0841 1.0194 0.4063 0.058 Uiso 1 1 calc R . .
C1L C -0.10367(13) 0.8315(2) 0.33486(8) 0.0325(13) Uani 1 1 d G . .
C2L C -0.06085(13) 0.8684(2) 0.32686(8) 0.0415(14) Uani 1 1 d G . .
H2LA H -0.0435 0.9130 0.3411 0.050 Uiso 1 1 calc R . .
C3L C -0.04342(12) 0.8402(2) 0.29810(9) 0.0514(17) Uani 1 1 d G . .
H3LA H -0.0142 0.8655 0.2926 0.062 Uiso 1 1 calc R . .
C4L C -0.06882(15) 0.7751(2) 0.27734(8) 0.0510(17) Uani 1 1 d G . .
H4LA H -0.0569 0.7558 0.2577 0.061 Uiso 1 1 calc R . .
C5L C -0.11165(15) 0.7382(2) 0.28533(9) 0.0577(18) Uani 1 1 d G . .
H5LA H -0.1290 0.6937 0.2711 0.069 Uiso 1 1 calc R . .
C6L C -0.12907(12) 0.7664(2) 0.31410(10) 0.0516(17) Uani 1 1 d G . .
H6LA H -0.1583 0.7412 0.3196 0.062 Uiso 1 1 calc R . .
C1M C -0.30869(14) 0.7521(2) 0.26777(8) 0.0362(13) Uani 1 1 d G . .
C2M C -0.28381(15) 0.6753(2) 0.27171(8) 0.0445(15) Uani 1 1 d G . .
H2MA H -0.2830 0.6421 0.2921 0.053 Uiso 1 1 calc R . .
C3M C -0.26016(15) 0.64704(19) 0.24585(10) 0.0540(17) Uani 1 1 d G . .
H3MA H -0.2432 0.5946 0.2485 0.065 Uiso 1 1 calc R . .
C4M C -0.26139(15) 0.6956(2) 0.21605(8) 0.0554(18) Uani 1 1 d G . .
H4MA H -0.2452 0.6763 0.1984 0.067 Uiso 1 1 calc R . .
C5M C -0.28627(15) 0.7723(2) 0.21212(8) 0.0506(16) Uani 1 1 d G . .
H5MA H -0.2871 0.8055 0.1918 0.061 Uiso 1 1 calc R . .
C6M C -0.30992(14) 0.80058(18) 0.23797(9) 0.0430(15) Uani 1 1 d G . .
H6MA H -0.3269 0.8531 0.2353 0.052 Uiso 1 1 calc R . .
C1N C -0.40861(10) 0.7672(2) 0.28227(9) 0.0384(14) Uani 1 1 d G . .
C2N C -0.44529(15) 0.8157(2) 0.29279(10) 0.0546(17) Uani 1 1 d G . .
H2NA H -0.4347 0.8619 0.3081 0.066 Uiso 1 1 calc R . .
C3N C -0.49751(13) 0.7965(3) 0.28090(11) 0.074(2) Uani 1 1 d G . .
H3NA H -0.5226 0.8297 0.2881 0.089 Uiso 1 1 calc R . .
C4N C -0.51307(11) 0.7289(3) 0.25849(11) 0.073(2) Uani 1 1 d G . .
H4NA H -0.5488 0.7158 0.2504 0.088 Uiso 1 1 calc R . .
C5N C -0.47640(15) 0.6804(2) 0.24796(10) 0.067(2) Uani 1 1 d G . .
H5NA H -0.4870 0.6341 0.2326 0.080 Uiso 1 1 calc R . .
C6N C -0.42417(13) 0.6995(2) 0.25985(10) 0.0526(17) Uani 1 1 d G . .
H6NA H -0.3991 0.6663 0.2527 0.063 Uiso 1 1 calc R . .
C1D C -0.14594(19) 0.6157(3) 0.47190(12) 0.0327(13) Uani 1 1 d . . .
C2D C -0.15682(18) 0.6944(3) 0.48241(12) 0.0278(12) Uani 1 1 d . C .
C3D C -0.16191(18) 0.7032(3) 0.51684(12) 0.0270(12) Uani 1 1 d . . .
H3DA H -0.1700 0.7566 0.5246 0.032 Uiso 1 1 calc R C .
C4D C -0.15546(18) 0.6361(3) 0.54057(12) 0.0267(11) Uani 1 1 d . C .
C5D C -0.14399(19) 0.5587(3) 0.52835(13) 0.0299(12) Uani 1 1 d . . .
C6D C -0.1396(2) 0.5477(3) 0.49422(14) 0.0381(14) Uani 1 1 d . C .
H6DA H -0.1323 0.4943 0.4861 0.046 Uiso 1 1 calc R . .
C7D C -0.16192(19) 0.6443(3) 0.57849(12) 0.0284(12) Uani 1 1 d . . .
H7DA H -0.1362 0.6061 0.5938 0.034 Uiso 1 1 calc R C .
C8D C -0.15213(19) 0.7316(3) 0.59457(13) 0.0336(13) Uani 1 1 d . C .
H8DA H -0.1753 0.7716 0.5788 0.040 Uiso 1 1 calc R . .
H8DB H -0.1611 0.7320 0.6178 0.040 Uiso 1 1 calc R . .
C9D C -0.0963(2) 0.7607(3) 0.59986(14) 0.0361(13) Uani 1 1 d . . .
H9DA H -0.0888 0.7668 0.5763 0.043 Uiso 1 1 calc R C .
H9DB H -0.0730 0.7172 0.6131 0.043 Uiso 1 1 calc R . .
C1T C -0.08465(15) 0.84311(19) 0.61990(9) 0.0399(14) Uani 1 1 d G C .
C2T C -0.08441(15) 0.84621(19) 0.65565(9) 0.0429(15) Uani 1 1 d G . .
H2TA H -0.0914 0.7973 0.6674 0.052 Uiso 1 1 calc R C .
C3T C -0.07397(15) 0.9208(2) 0.67418(7) 0.0494(16) Uani 1 1 d G C .
H3TA H -0.0738 0.9230 0.6986 0.059 Uiso 1 1 calc R . .
C4T C -0.06378(17) 0.99240(19) 0.65695(10) 0.0569(18) Uani 1 1 d G . .
H4TA H -0.0567 1.0434 0.6696 0.068 Uiso 1 1 calc R C .
C5T C -0.06402(18) 0.9893(2) 0.62121(11) 0.079(2) Uani 1 1 d G C .
H5TA H -0.0571 1.0382 0.6094 0.095 Uiso 1 1 calc R . .
C6T C -0.07445(18) 0.9147(2) 0.60268(7) 0.062(2) Uani 1 1 d G . .
H6TA H -0.0746 0.9125 0.5783 0.075 Uiso 1 1 calc R C .
C1O C -0.1720(2) 0.5633(4) 0.41324(14) 0.0401(14) Uani 1 1 d . . .
C2O C -0.1557(2) 0.5589(4) 0.37871(13) 0.0396(14) Uani 1 1 d . C .
H2OA H -0.1525 0.6176 0.3709 0.048 Uiso 1 1 calc R . .
C3O C -0.1031(2) 0.5187(4) 0.38353(14) 0.0462(15) Uani 1 1 d . . .
H3OA H -0.1044 0.4607 0.3920 0.055 Uiso 1 1 calc R C .
H3OB H -0.0773 0.5497 0.4017 0.055 Uiso 1 1 calc R . .
C4O C -0.0866(2) 0.5182(4) 0.34817(15) 0.0531(17) Uani 1 1 d . C .
H4OA H -0.0816 0.5762 0.3410 0.064 Uiso 1 1 calc R . .
H4OB H -0.0534 0.4883 0.3514 0.064 Uiso 1 1 calc R . .
C5O C -0.1277(2) 0.4758(4) 0.31922(15) 0.0573(18) Uani 1 1 d . . .
H5OA H -0.1173 0.4783 0.2965 0.069 Uiso 1 1 calc R C .
H5OB H -0.1303 0.4164 0.3254 0.069 Uiso 1 1 calc R . .
C6O C -0.1801(2) 0.5172(4) 0.31464(15) 0.0520(17) Uani 1 1 d . C .
H6OA H -0.2062 0.4872 0.2962 0.062 Uiso 1 1 calc R . .
H6OB H -0.1783 0.5754 0.3066 0.062 Uiso 1 1 calc R . .
C7O C -0.1967(2) 0.5169(4) 0.34954(14) 0.0488(16) Uani 1 1 d . . .
H7OA H -0.2300 0.5467 0.3463 0.059 Uiso 1 1 calc R C .
H7OB H -0.2018 0.4587 0.3565 0.059 Uiso 1 1 calc R . .
C1P C -0.0924(2) 0.4776(3) 0.57418(14) 0.0377(13) Uani 1 1 d D . .
C2P C -0.0975(5) 0.4028(7) 0.5969(3) 0.036(5) Uiso 0.60 1 d PD C 1
H2PA H -0.1235 0.4177 0.6105 0.043 Uiso 0.60 1 calc PR C 1
C3P C -0.1159(4) 0.3235(6) 0.5769(3) 0.049(3) Uiso 0.60 1 d PD C 1
H3PA H -0.0918 0.3079 0.5623 0.059 Uiso 0.60 1 calc PR C 1
H3PB H -0.1505 0.3325 0.5608 0.059 Uiso 0.60 1 calc PR C 1
C4P C -0.1186(4) 0.2522(7) 0.6031(3) 0.059(4) Uiso 0.60 1 d PD C 1
H4PA H -0.1449 0.2655 0.6163 0.071 Uiso 0.60 1 calc PR C 1
H4PB H -0.1290 0.1998 0.5898 0.071 Uiso 0.60 1 calc PR C 1
C5P C -0.0653(5) 0.2406(8) 0.6294(3) 0.054(4) Uiso 0.60 1 d PD C 1
H5PA H -0.0672 0.1950 0.6462 0.065 Uiso 0.60 1 calc PR C 1
H5PB H -0.0394 0.2253 0.6163 0.065 Uiso 0.60 1 calc PR C 1
C6P C -0.0497(5) 0.3181(6) 0.6492(3) 0.067(4) Uiso 0.60 1 d PD C 1
H6PA H -0.0158 0.3099 0.6662 0.080 Uiso 0.60 1 calc PR C 1
H6PB H -0.0753 0.3325 0.6628 0.080 Uiso 0.60 1 calc PR C 1
C7P C -0.0459(4) 0.3899(7) 0.6237(3) 0.055(3) Uiso 0.60 1 d PD C 1
H7PA H -0.0358 0.4418 0.6375 0.066 Uiso 0.60 1 calc PR C 1
H7PB H -0.0189 0.3770 0.6111 0.066 Uiso 0.60 1 calc PR C 1
C2P C -0.0899(6) 0.4077(10) 0.6003(5) 0.035(8) Uiso 0.40 1 d PD C 2
H2PB H -0.0967 0.4312 0.6225 0.042 Uiso 0.40 1 calc PR C 2
C3P C -0.1324(6) 0.3438(9) 0.5848(4) 0.046(4) Uiso 0.40 1 d PD C 2
H3PC H -0.1666 0.3713 0.5802 0.056 Uiso 0.40 1 calc PR C 2
H3PD H -0.1276 0.3226 0.5620 0.056 Uiso 0.40 1 calc PR C 2
C4P C -0.1310(6) 0.2707(11) 0.6104(5) 0.059(6) Uiso 0.40 1 d PD C 2
H4PC H -0.1406 0.2911 0.6319 0.071 Uiso 0.40 1 calc PR C 2
H4PD H -0.1569 0.2287 0.5990 0.071 Uiso 0.40 1 calc PR C 2
C5P C -0.0778(6) 0.2294(10) 0.6213(5) 0.049(6) Uiso 0.40 1 d PD C 2
H5PC H -0.0704 0.2009 0.6005 0.059 Uiso 0.40 1 calc PR C 2
H5PD H -0.0777 0.1870 0.6398 0.059 Uiso 0.40 1 calc PR C 2
C6P C -0.0348(6) 0.2964(9) 0.6360(4) 0.054(4) Uiso 0.40 1 d PD C 2
H6PC H -0.0396 0.3192 0.6586 0.065 Uiso 0.40 1 calc PR C 2
H6PD H -0.0004 0.2694 0.6409 0.065 Uiso 0.40 1 calc PR C 2
C7P C -0.0365(6) 0.3677(9) 0.6096(4) 0.049(4) Uiso 0.40 1 d PD C 2
H7PC H -0.0102 0.4100 0.6201 0.059 Uiso 0.40 1 calc PR C 2
H7PD H -0.0284 0.3461 0.5878 0.059 Uiso 0.40 1 calc PR C 2
C100 C 0.2549(3) 0.7315(7) 0.5758(3) 0.154(5) Uani 1 1 d D . .
H10A H 0.2619 0.7279 0.6020 0.185 Uiso 1 1 calc R . .
H10B H 0.2345 0.7826 0.5680 0.185 Uiso 1 1 calc R . .
C101 C 0.2276(3) 0.6626(6) 0.5606(4) 0.172(7) Uani 1 1 d D . .
H10C H 0.2467 0.6112 0.5698 0.206 Uiso 1 1 calc R . .
H10D H 0.2226 0.6641 0.5345 0.206 Uiso 1 1 calc R . .
Cl10 Cl 0.31466(10) 0.73646(17) 0.56295(9) 0.1311(11) Uani 1 1 d D . .
Cl11 Cl 0.16443(11) 0.66373(16) 0.57163(10) 0.1490(13) Uani 1 1 d D . .
C200 C 0.0562(5) 0.8063(7) 0.6357(3) 0.089(4) Uiso 0.65 1 d PD D 1
H20C H 0.0724 0.8280 0.6172 0.107 Uiso 0.65 1 calc PR D 1
H20D H 0.0224 0.8345 0.6328 0.107 Uiso 0.65 1 calc PR D 1
C201 C 0.0845(4) 0.8235(5) 0.6657(2) 0.036(2) Uiso 0.65 1 d PD D 1
H20E H 0.1194 0.8023 0.6659 0.044 Uiso 0.65 1 calc PR D 1
H20X H 0.0718 0.7893 0.6830 0.044 Uiso 0.65 1 calc PR D 1
C202 C 0.0842(8) 0.7717(11) 0.6604(6) 0.083(7) Uiso 0.35 1 d PD D 2
H20A H 0.0878 0.7524 0.6850 0.099 Uiso 0.35 1 calc PR D 2
H20B H 0.1193 0.7759 0.6562 0.099 Uiso 0.35 1 calc PR D 2
C203 C 0.0615(6) 0.8466(8) 0.6561(4) 0.041(4) Uiso 0.35 1 d PD D 2
H20F H 0.0264 0.8407 0.6599 0.050 Uiso 0.35 1 calc PR D 2
H20G H 0.0575 0.8639 0.6311 0.050 Uiso 0.35 1 calc PR D 2
Cl20 Cl 0.04577(9) 0.69685(13) 0.62941(6) 0.0909(7) Uani 1 1 d D . .
Cl21 Cl 0.09327(10) 0.92626(13) 0.68350(6) 0.0911(7) Uani 1 1 d D . .
C300 C -0.6097(4) 0.9681(4) 0.30214(19) 0.115(4) Uani 1 1 d D . .
H30A H -0.5758 0.9868 0.2989 0.138 Uiso 1 1 calc R . .
H30B H -0.6346 1.0141 0.2943 0.138 Uiso 1 1 calc R . .
C301 C -0.6047(3) 0.9525(5) 0.33983(18) 0.091(3) Uani 1 1 d D . .
H30C H -0.6396 0.9415 0.3434 0.110 Uiso 1 1 calc R . .
H30D H -0.5914 1.0037 0.3532 0.110 Uiso 1 1 calc R . .
Cl30 Cl -0.63011(8) 0.88166(12) 0.27503(5) 0.0795(6) Uani 1 1 d D . .
Cl31 Cl -0.56381(10) 0.86857(16) 0.35789(5) 0.1094(9) Uani 1 1 d D . .
C400 C -0.2914(3) 0.4669(4) 0.8495(2) 0.088(3) Uani 1 1 d D . .
H40A H -0.2858 0.4204 0.8668 0.106 Uiso 1 1 calc R . .
H40B H -0.3248 0.4569 0.8320 0.106 Uiso 1 1 calc R . .
C401 C -0.2514(4) 0.4657(5) 0.8316(2) 0.110(3) Uani 1 1 d D . .
H40C H -0.2507 0.4098 0.8209 0.132 Uiso 1 1 calc R . .
H40D H -0.2180 0.4736 0.8493 0.132 Uiso 1 1 calc R . .
Cl40 Cl -0.29573(16) 0.5583(2) 0.87156(11) 0.213(2) Uani 1 1 d D . .
Cl41 Cl -0.25624(12) 0.54078(17) 0.79806(7) 0.1252(10) Uani 1 1 d D . .
C500 C -0.5294(4) 0.8779(6) 0.6690(3) 0.147(5) Uani 1 1 d D . .
H50A H -0.5260 0.9123 0.6906 0.177 Uiso 1 1 calc R . .
H50B H -0.4976 0.8852 0.6605 0.177 Uiso 1 1 calc R . .
C501 C -0.5725(4) 0.9049(5) 0.6425(3) 0.143(5) Uani 1 1 d D . .
H50C H -0.6043 0.8983 0.6510 0.172 Uiso 1 1 calc R . .
H50D H -0.5762 0.8700 0.6210 0.172 Uiso 1 1 calc R . .
Cl50 Cl -0.53605(13) 0.77268(18) 0.67936(8) 0.1393(11) Uani 1 1 d D . .
Cl51 Cl -0.56561(16) 1.01148(16) 0.63142(9) 0.1637(15) Uani 1 1 d D . .
C600 C -0.0880(4) 0.0966(7) 0.7640(4) 0.216(9) Uani 1 1 d D . .
H60A H -0.1153 0.0557 0.7534 0.260 Uiso 1 1 calc R . .
H60B H -0.0879 0.1003 0.7894 0.260 Uiso 1 1 calc R . .
C601 C -0.1058(4) 0.1690(6) 0.7502(3) 0.137(4) Uani 1 1 d D . .
H60C H -0.1056 0.2066 0.7704 0.165 Uiso 1 1 calc R . .
H60D H -0.1426 0.1602 0.7378 0.165 Uiso 1 1 calc R . .
Cl60 Cl -0.03124(11) 0.04898(16) 0.76328(7) 0.1162(9) Uani 1 1 d D . .
Cl61 Cl -0.07864(11) 0.22353(18) 0.72165(8) 0.1420(12) Uani 1 1 d D . .
C700 C 0.0193(3) 0.6158(5) 0.5282(2) 0.095(3) Uani 1 1 d D . .
H70A H 0.0092 0.5589 0.5338 0.114 Uiso 1 1 calc R . .
H70B H 0.0538 0.6276 0.5441 0.114 Uiso 1 1 calc R . .
C701 C -0.0165(3) 0.6728(4) 0.5359(2) 0.075(2) Uani 1 1 d D . .
H70C H -0.0187 0.6631 0.5606 0.090 Uiso 1 1 calc R . .
H70D H -0.0509 0.6605 0.5202 0.090 Uiso 1 1 calc R . .
Cl70 Cl 0.02428(16) 0.61762(18) 0.48473(8) 0.1665(15) Uani 1 1 d D . .
Cl71 Cl -0.00355(15) 0.77661(14) 0.53160(8) 0.1548(14) Uani 1 1 d D . .
C800 C -0.6493(6) 0.9357(9) 0.5231(6) 0.117(7) Uiso 0.50 1 d PD E 1
H80A H -0.6740 0.9220 0.5003 0.140 Uiso 0.50 1 calc PR E 1
H80B H -0.6666 0.9260 0.5425 0.140 Uiso 0.50 1 calc PR E 1
C801 C -0.6334(6) 1.0232(9) 0.5231(6) 0.118(7) Uiso 0.50 1 d PD E 1
H80C H -0.6189 1.0342 0.5025 0.142 Uiso 0.50 1 calc PR E 1
H80D H -0.6065 1.0357 0.5450 0.142 Uiso 0.50 1 calc PR E 1
C802 C -0.6180(8) 0.9730(9) 0.5273(7) 0.147(9) Uiso 0.50 1 d PD E 2
H80A H -0.5941 1.0066 0.5456 0.176 Uiso 0.50 1 calc PR E 2
H80B H -0.6178 0.9969 0.5039 0.176 Uiso 0.50 1 calc PR E 2
C803 C -0.6701(8) 0.9812(9) 0.5325(7) 0.164(10) Uiso 0.50 1 d PD E 2
H80C H -0.6702 0.9702 0.5576 0.197 Uiso 0.50 1 calc PR E 2
H80D H -0.6943 0.9421 0.5171 0.197 Uiso 0.50 1 calc PR E 2
Cl80 Cl -0.59422(13) 0.8722(2) 0.52920(10) 0.1590(13) Uani 1 1 d D . .
Cl81 Cl -0.68743(11) 1.08576(15) 0.52087(7) 0.1174(9) Uani 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hg1 P1 128.79(6) . . ?
Cl1 Hg1 Cl4 102.43(6) . . ?
P1 Hg1 Cl4 117.78(4) . . ?
Cl1 Hg1 Cl3 102.14(6) . . ?
P1 Hg1 Cl3 109.88(5) . . ?
Cl4 Hg1 Cl3 87.02(4) . . ?
Cl2 Hg2 P2 136.36(5) . . ?
Cl2 Hg2 Cl3 106.90(5) . . ?
P2 Hg2 Cl3 106.29(5) . . ?
Cl2 Hg2 Cl4 95.55(5) . . ?
P2 Hg2 Cl4 114.20(4) . . ?
Cl3 Hg2 Cl4 86.17(4) . . ?
Cl5 Hg3 P3 132.48(6) . . ?
Cl5 Hg3 Cl7 116.56(6) . . ?
P3 Hg3 Cl7 97.85(5) . . ?
Cl5 Hg3 Cl8 92.90(6) . . ?
P3 Hg3 Cl8 120.85(5) . . ?
Cl7 Hg3 Cl8 89.04(5) . . ?
Cl6 Hg4 P4 131.68(6) . . ?
Cl6 Hg4 Cl8 109.58(6) . . ?
P4 Hg4 Cl8 113.13(5) . . ?
Cl6 Hg4 Cl7 102.04(6) . . ?
P4 Hg4 Cl7 99.46(5) . . ?
Cl8 Hg4 Cl7 90.09(5) . . ?
O1 P1 C1E 102.18(17) . . ?
O1 P1 C1F 106.95(19) . . ?
C1E P1 C1F 106.19(18) . . ?
O1 P1 Hg1 114.00(13) . . ?
C1E P1 Hg1 112.99(13) . . ?
C1F P1 Hg1 113.60(14) . . ?
O2 P2 C1G 101.68(18) . . ?
O2 P2 C1H 107.44(18) . . ?
C1G P2 C1H 105.94(18) . . ?
O2 P2 Hg2 110.47(14) . . ?
C1G P2 Hg2 112.58(14) . . ?
C1H P2 Hg2 117.44(13) . . ?
O7 P3 C1K 103.82(18) . . ?
O7 P3 C1L 102.23(18) . . ?
C1K P3 C1L 106.81(18) . . ?
O7 P3 Hg3 114.08(14) . . ?
C1K P3 Hg3 111.67(14) . . ?
C1L P3 Hg3 116.98(13) . . ?
O8 P4 C1N 101.38(19) . . ?
O8 P4 C1M 106.73(19) . . ?
C1N P4 C1M 106.96(18) . . ?
O8 P4 Hg4 115.79(14) . . ?
C1N P4 Hg4 114.11(14) . . ?
C1M P4 Hg4 111.03(13) . . ?
Hg2 Cl3 Hg1 92.19(4) . . ?
Hg1 Cl4 Hg2 92.68(4) . . ?
Hg3 Cl7 Hg4 89.72(4) . . ?
Hg4 Cl8 Hg3 91.11(5) . . ?
C1A O1 P1 125.7(3) . . ?
C5A O2 P2 123.9(3) . . ?
C1I O3 C1B 116.6(4) . . ?
C1J O5 C5B 115.2(4) . . ?
C1C O7 P3 126.7(3) . . ?
C5C O8 P4 125.9(3) . . ?
C1O O9 C1D 117.6(4) . . ?
C1P O11 C5D 116.5(4) . . ?
C6A C1A C2A 122.1(5) . . ?
C6A C1A O1 118.9(4) . . ?
C2A C1A O1 118.7(4) . . ?
C1A C2A C3A 116.1(4) . . ?
C1A C2A C7A 123.9(4) . . ?
C3A C2A C7A 120.1(4) . . ?
C4A C3A C2A 124.8(4) . . ?
C3A C4A C5A 116.1(4) . . ?
C3A C4A C7D 122.4(4) . . ?
C5A C4A C7D 121.5(4) . . ?
C4A C5A C6A 121.8(4) . . ?
C4A C5A O2 117.6(4) . . ?
C6A C5A O2 120.6(4) . . ?
C1A C6A C5A 118.9(4) . . ?
C2B C7A C2A 110.6(4) . . ?
C2B C7A C8A 114.2(4) . . ?
C2A C7A C8A 111.3(4) . . ?
C9A C8A C7A 112.4(4) . . ?
C1Q C9A C8A 114.0(4) . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C9A 119.9(4) . . ?
C6Q C1Q C9A 120.1(4) . . ?
C1Q C2Q C3Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E P1 120.2(2) . . ?
C6E C1E P1 119.8(2) . . ?
C1E C2E C3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P1 120.5(2) . . ?
C6F C1F P1 119.5(2) . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G P2 121.5(2) . . ?
C6G C1G P2 118.5(2) . . ?
C1G C2G C3G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P2 120.1(2) . . ?
C6H C1H P2 119.2(2) . . ?
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 . . ?
C2B C1B C6B 121.7(5) . . ?
C2B C1B O3 119.8(4) . . ?
C6B C1B O3 118.1(4) . . ?
C1B C2B C3B 116.8(4) . . ?
C1B C2B C7A 120.8(4) . . ?
C3B C2B C7A 122.4(4) . . ?
C4B C3B C2B 122.6(5) . . ?
C5B C4B C3B 117.2(4) . . ?
C5B C4B C7B 119.4(4) . . ?
C3B C4B C7B 123.3(4) . . ?
C6B C5B C4B 122.5(4) . . ?
C6B C5B O5 116.5(4) . . ?
C4B C5B O5 120.9(4) . . ?
C5B C6B C1B 119.0(5) . . ?
C4B C7B C8B 115.1(4) . . ?
C4B C7B C4C 111.2(4) . . ?
C8B C7B C4C 110.2(4) . . ?
C7B C8B C9B 113.0(5) . . ?
C1R C9B C8B 116.1(4) . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C9B 121.1(4) . . ?
C6R C1R C9B 118.9(4) . . ?
C3R C2R C1R 120.0 . . ?
C4R C3R C2R 120.0 . . ?
C3R C4R C5R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
O4 C1I O3 122.5(5) . . ?
O4 C1I C2I 121.9(7) . . ?
O3 C1I C2I 113.8(7) . . ?
O4 C1I C2I 127.1(6) . . ?
O3 C1I C2I 109.5(6) . . ?
C2I C1I C2I 23.7(7) . . ?
C3I C2I C1I 111.0(9) . . ?
C3I C2I C7I 101.6(10) . . ?
C1I C2I C7I 103.9(7) . . ?
C2I C3I C4I 113.4(11) . . ?
C5I C4I C3I 112.5(12) . . ?
C4I C5I C6I 116.1(12) . . ?
C7I C6I C5I 116.3(11) . . ?
C6I C7I C2I 109.1(9) . . ?
C1I C2I C3I 115.9(11) . . ?
C1I C2I C7I 104.4(11) . . ?
C3I C2I C7I 109.5(13) . . ?
C2I C3I C4I 114.1(13) . . ?
C5I C4I C3I 124.0(18) . . ?
C6I C5I C4I 109.6(19) . . ?
C5I C6I C7I 122(2) . . ?
C6I C7I C2I 116.3(15) . . ?
O6 C1J O5 122.0(5) . . ?
O6 C1J C2J 126.8(5) . . ?
O5 C1J C2J 111.2(5) . . ?
C3J C2J C7J 110.2(6) . . ?
C3J C2J C1J 113.5(5) . . ?
C7J C2J C1J 110.3(5) . . ?
C2J C3J C4J 112.3(6) . . ?
C5J C4J C3J 109.2(7) . . ?
C6J C5J C4J 112.1(7) . . ?
C5J C6J C7J 108.9(7) . . ?
C2J C7J C6J 110.5(6) . . ?
O7 C1C C6C 119.5(4) . . ?
O7 C1C C2C 118.8(5) . . ?
C6C C1C C2C 121.3(5) . . ?
C3C C2C C1C 116.9(5) . . ?
C3C C2C C7C 121.6(4) . . ?
C1C C2C C7C 121.4(5) . . ?
C2C C3C C4C 124.2(5) . . ?
C3C C4C C5C 115.8(5) . . ?
C3C C4C C7B 124.0(4) . . ?
C5C C4C C7B 120.2(4) . . ?
C6C C5C C4C 123.1(5) . . ?
C6C C5C O8 121.1(4) . . ?
C4C C5C O8 115.7(4) . . ?
C5C C6C C1C 118.7(5) . . ?
C2D C7C C2C 112.7(4) . . ?
C2D C7C C8C1 113.8(9) . . ?
C2C C7C C8C1 122.9(9) . . ?
C2D C7C C8C2 114.6(5) . . ?
C2C C7C C8C2 103.8(5) . . ?
C8C1 C7C C8C2 25.0(7) . . ?
C9C2 C8C2 C7C 117.6(8) . . ?
C8C2 C9C2 C1S2 112.3(9) . . ?
C2S2 C1S2 C6S2 120.0 . . ?
C2S2 C1S2 C9C2 118.4(8) . . ?
C6S2 C1S2 C9C2 121.3(8) . . ?
C1S2 C2S2 C3S2 120.0 . . ?
C2S2 C3S2 C4S2 120.0 . . ?
C5S2 C4S2 C3S2 120.0 . . ?
C6S2 C5S2 C4S2 120.0 . . ?
C5S2 C6S2 C1S2 120.0 . . ?
C2S3 C1S3 C6S3 120.0 . . ?
C2S3 C1S3 C9C3 111.0(13) . . ?
C6S3 C1S3 C9C3 128.0(14) . . ?
C3S3 C2S3 C1S3 120.0 . . ?
C4S3 C3S3 C2S3 120.0 . . ?
C3S3 C4S3 C5S3 120.0 . . ?
C6S3 C5S3 C4S3 120.0 . . ?
C5S3 C6S3 C1S3 120.0 . . ?
C9C1 C8C1 C7C 104.9(13) . . ?
C8C1 C9C1 C1S1 104.1(13) . . ?
C2S1 C1S1 C6S1 120.0 . . ?
C2S1 C1S1 C9C1 118.0(12) . . ?
C6S1 C1S1 C9C1 122.0(12) . . ?
C3S1 C2S1 C1S1 120.0 . . ?
C2S1 C3S1 C4S1 120.0 . . ?
C3S1 C4S1 C5S1 120.0 . . ?
C6S1 C5S1 C4S1 120.0 . . ?
C5S1 C6S1 C1S1 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K P3 120.0(2) . . ?
C6K C1K P3 120.0(2) . . ?
C3K C2K C1K 120.0 . . ?
C4K C3K C2K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L P3 119.6(2) . . ?
C6L C1L P3 120.4(2) . . ?
C1L C2L C3L 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 122.5(2) . . ?
C6M C1M P4 117.5(2) . . ?
C1M C2M C3M 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N P4 119.0(2) . . ?
C6N C1N P4 121.0(2) . . ?
C1N C2N C3N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C3N C4N C5N 120.0 . . ?
C6N C5N C4N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C6D C1D C2D 122.6(5) . . ?
C6D C1D O9 118.9(5) . . ?
C2D C1D O9 118.3(4) . . ?
C1D C2D C3D 117.3(5) . . ?
C1D C2D C7C 119.1(4) . . ?
C3D C2D C7C 123.5(5) . . ?
C2D C3D C4D 122.1(5) . . ?
C5D C4D C3D 117.6(4) . . ?
C5D C4D C7D 119.6(4) . . ?
C3D C4D C7D 122.8(5) . . ?
C6D C5D C4D 121.6(5) . . ?
C6D C5D O11 119.4(5) . . ?
C4D C5D O11 118.9(4) . . ?
C5D C6D C1D 118.8(5) . . ?
C4A C7D C8D 109.6(4) . . ?
C4A C7D C4D 110.2(4) . . ?
C8D C7D C4D 115.1(4) . . ?
C9D C8D C7D 113.4(4) . . ?
C8D C9D C1T 113.7(4) . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C9D 119.4(3) . . ?
C6T C1T C9D 120.6(3) . . ?
C1T C2T C3T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
O10 C1O O9 123.7(5) . . ?
O10 C1O C2O 125.9(5) . . ?
O9 C1O C2O 110.5(5) . . ?
C1O C2O C3O 111.8(4) . . ?
C1O C2O C7O 111.7(5) . . ?
C3O C2O C7O 112.0(5) . . ?
C2O C3O C4O 110.6(5) . . ?
C5O C4O C3O 110.4(5) . . ?
C6O C5O C4O 111.3(5) . . ?
C5O C6O C7O 110.9(5) . . ?
C2O C7O C6O 110.3(5) . . ?
O12 C1P O11 123.2(5) . . ?
O12 C1P C2P 121.1(8) . . ?
O11 C1P C2P 115.6(8) . . ?
O12 C1P C2P 129.5(7) . . ?
O11 C1P C2P 107.2(6) . . ?
C2P C1P C2P 8.6(9) . . ?
C3P C2P C1P 115.6(10) . . ?
C3P C2P C7P 111.2(10) . . ?
C1P C2P C7P 108.0(9) . . ?
C2P C3P C4P 110.3(9) . . ?
C5P C4P C3P 109.8(10) . . ?
C6P C5P C4P 110.0(11) . . ?
C5P C6P C7P 110.7(10) . . ?
C2P C7P C6P 110.4(9) . . ?
C1P C2P C7P 110.8(13) . . ?
C1P C2P C3P 109.2(12) . . ?
C7P C2P C3P 111.6(15) . . ?
C4P C3P C2P 111.0(13) . . ?
C5P C4P C3P 112.6(15) . . ?
C4P C5P C6P 110.3(15) . . ?
C7P C6P C5P 111.7(13) . . ?
C2P C7P C6P 110.2(13) . . ?
C101 C100 Cl10 109.3(8) . . ?
C100 C101 Cl11 108.1(8) . . ?
C201 C200 Cl20 112.4(9) . . ?
C200 C201 Cl21 123.8(9) . . ?
C203 C202 Cl20 110.2(13) . . ?
C202 C203 Cl21 116.5(14) . . ?
C200 Cl20 C202 38.7(7) . . ?
C203 Cl21 C201 24.0(5) . . ?
C301 C300 Cl30 114.0(6) . . ?
C300 C301 Cl31 115.0(6) . . ?
C401 C400 Cl40 114.3(7) . . ?
C400 C401 Cl41 115.6(7) . . ?
C501 C500 Cl50 110.7(8) . . ?
C500 C501 Cl51 110.9(8) . . ?
C601 C600 Cl60 128.4(8) . . ?
C600 C601 Cl61 123.1(7) . . ?
C701 C700 Cl70 114.8(6) . . ?
C700 C701 Cl71 116.5(6) . . ?
C801 C800 Cl80 108.9(11) . . ?
C800 C801 Cl81 108.5(10) . . ?
C803 C802 Cl80 115.5(13) . . ?
C802 C803 Cl81 104.3(11) . . ?
C802 Cl80 C800 33.6(9) . . ?
C801 Cl81 C803 44.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.3919(16) . ?
Hg1 P1 2.4266(14) . ?
Hg1 Cl4 2.5947(14) . ?
Hg1 Cl3 2.6500(14) . ?
Hg2 Cl2 2.3801(15) . ?
Hg2 P2 2.4147(14) . ?
Hg2 Cl3 2.6265(14) . ?
Hg2 Cl4 2.6600(13) . ?
Hg3 Cl5 2.3852(17) . ?
Hg3 P3 2.4378(15) . ?
Hg3 Cl7 2.6113(14) . ?
Hg3 Cl8 2.6737(16) . ?
Hg4 Cl6 2.3896(16) . ?
Hg4 P4 2.4175(15) . ?
Hg4 Cl8 2.5544(15) . ?
Hg4 Cl7 2.6809(15) . ?
P1 O1 1.614(3) . ?
P1 C1E 1.789(3) . ?
P1 C1F 1.789(3) . ?
P2 O2 1.612(3) . ?
P2 C1G 1.788(3) . ?
P2 C1H 1.795(3) . ?
P3 O7 1.611(4) . ?
P3 C1K 1.786(3) . ?
P3 C1L 1.798(3) . ?
P4 O8 1.611(3) . ?
P4 C1N 1.781(3) . ?
P4 C1M 1.792(3) . ?
O1 C1A 1.404(5) . ?
O2 C5A 1.409(5) . ?
O3 C1I 1.367(7) . ?
O3 C1B 1.411(6) . ?
O4 C1I 1.175(7) . ?
O5 C1J 1.371(6) . ?
O5 C5B 1.415(5) . ?
O6 C1J 1.203(6) . ?
O7 C1C 1.386(6) . ?
O8 C5C 1.408(6) . ?
O9 C1O 1.357(6) . ?
O9 C1D 1.412(5) . ?
O10 C1O 1.195(6) . ?
O11 C1P 1.375(6) . ?
O11 C5D 1.396(6) . ?
O12 C1P 1.186(6) . ?
C1A C6A 1.376(6) . ?
C1A C2A 1.390(6) . ?
C2A C3A 1.394(7) . ?
C2A C7A 1.527(6) . ?
C3A C4A 1.378(6) . ?
C4A C5A 1.393(6) . ?
C4A C7D 1.514(7) . ?
C5A C6A 1.394(7) . ?
C7A C2B 1.523(6) . ?
C7A C8A 1.528(7) . ?
C8A C9A 1.520(6) . ?
C9A C1Q 1.515(6) . ?
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 C2B 1.370(7) . ?
C1B C6B 1.391(7) . ?
C2B C3B 1.400(6) . ?
C3B C4B 1.387(6) . ?
C4B C5B 1.370(7) . ?
C4B C7B 1.530(6) . ?
C5B C6B 1.354(7) . ?
C7B C8B 1.530(7) . ?
C7B C4C 1.533(7) . ?
C8B C9B 1.548(7) . ?
C9B C1R 1.511(6) . ?
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 1.484(13) . ?
C1I C2I 1.555(10) . ?
C2I C3I 1.510(13) . ?
C2I C7I 1.584(12) . ?
C3I C4I 1.516(13) . ?
C4I C5I 1.441(13) . ?
C5I C6I 1.510(14) . ?
C6I C7I 1.493(12) . ?
C2I C3I 1.494(15) . ?
C2I C7I 1.580(15) . ?
C3I C4I 1.526(16) . ?
C4I C5I 1.464(16) . ?
C5I C6I 1.427(17) . ?
C6I C7I 1.503(16) . ?
C1J C2J 1.500(7) . ?
C2J C3J 1.487(8) . ?
C2J C7J 1.498(8) . ?
C3J C4J 1.535(8) . ?
C4J C5J 1.501(10) . ?
C5J C6J 1.492(11) . ?
C6J C7J 1.572(9) . ?
C1C C6C 1.387(7) . ?
C1C C2C 1.400(6) . ?
C2C C3C 1.373(7) . ?
C2C C7C 1.524(7) . ?
C3C C4C 1.388(7) . ?
C4C C5C 1.392(6) . ?
C5C C6C 1.361(7) . ?
C7C C2D 1.513(7) . ?
C7C C8C1 1.529(15) . ?
C7C C8C2 1.567(9) . ?
C8C2 C9C2 1.496(12) . ?
C9C2 C1S2 1.500(12) . ?
C1S2 C2S2 1.3900 . ?
C1S2 C6S2 1.3900 . ?
C2S2 C3S2 1.3900 . ?
C3S2 C4S2 1.3900 . ?
C4S2 C5S2 1.3900 . ?
C5S2 C6S2 1.3900 . ?
C9C3 C1S3 1.544(16) . ?
C1S3 C2S3 1.3900 . ?
C1S3 C6S3 1.3900 . ?
C2S3 C3S3 1.3900 . ?
C3S3 C4S3 1.3900 . ?
C4S3 C5S3 1.3900 . ?
C5S3 C6S3 1.3900 . ?
C8C1 C9C1 1.496(16) . ?
C9C1 C1S1 1.599(15) . ?
C1S1 C2S1 1.3900 . ?
C1S1 C6S1 1.3900 . ?
C2S1 C3S1 1.3900 . ?
C3S1 C4S1 1.3900 . ?
C4S1 C5S1 1.3900 . ?
C5S1 C6S1 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 1.377(7) . ?
C1D C2D 1.380(7) . ?
C2D C3D 1.387(6) . ?
C3D C4D 1.402(6) . ?
C4D C5D 1.390(7) . ?
C4D C7D 1.533(6) . ?
C5D C6D 1.373(7) . ?
C7D C8D 1.530(7) . ?
C8D C9D 1.526(7) . ?
C9D C1T 1.528(6) . ?
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 1.512(7) . ?
C2O C3O 1.514(8) . ?
C2O C7O 1.524(7) . ?
C3O C4O 1.546(7) . ?
C4O C5O 1.523(8) . ?
C5O C6O 1.519(8) . ?
C6O C7O 1.529(8) . ?
C1P C2P 1.504(15) . ?
C1P C2P 1.516(12) . ?
C2P C3P 1.509(13) . ?
C2P C7P 1.523(13) . ?
C3P C4P 1.548(12) . ?
C4P C5P 1.543(13) . ?
C5P C6P 1.466(13) . ?
C6P C7P 1.539(12) . ?
C2P C7P 1.523(16) . ?
C2P C3P 1.538(16) . ?
C3P C4P 1.533(15) . ?
C4P C5P 1.528(16) . ?
C5P C6P 1.574(16) . ?
C6P C7P 1.530(15) . ?
C100 C101 1.376(11) . ?
C100 Cl10 1.787(9) . ?
C101 Cl11 1.841(9) . ?
C200 C201 1.253(12) . ?
C200 Cl20 1.785(11) . ?
C201 Cl21 1.782(8) . ?
C202 C203 1.337(17) . ?
C202 Cl20 1.826(16) . ?
C203 Cl21 1.745(13) . ?
C300 C301 1.461(9) . ?
C300 Cl30 1.746(7) . ?
C301 Cl31 1.766(7) . ?
C400 C401 1.413(9) . ?
C400 Cl40 1.718(7) . ?
C401 Cl41 1.756(7) . ?
C500 C501 1.410(10) . ?
C500 Cl50 1.756(9) . ?
C501 Cl51 1.784(9) . ?
C600 C601 1.319(9) . ?
C600 Cl60 1.704(8) . ?
C601 Cl61 1.712(7) . ?
C700 C701 1.407(8) . ?
C700 Cl70 1.731(7) . ?
C701 Cl71 1.717(6) . ?
C800 C801 1.467(14) . ?
C800 Cl80 1.756(12) . ?
C801 Cl81 1.741(12) . ?
C802 C803 1.463(14) . ?
C802 Cl80 1.733(13) . ?
C803 Cl81 1.769(13) . ?
