#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312703.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_4312703
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I)
 Halide Complexes as Mercurate(II) Anion Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8202
_journal_paper_doi               10.1021/ic034822j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C285 H242 Cl8 Cu4 Hg2 I8 O24 P8'
_chemical_formula_weight         6252.69
_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                 109.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.4290(2)
_cell_length_b                   18.6148(2)
_cell_length_c                   32.9030(3)
_cell_measurement_temperature    200(2)
_cell_volume                     15282.9(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.133
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            104862
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6200
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         25721
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1330P)²+92.8546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                15871
_reflns_number_total             25721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_5.cif
_cod_data_source_block           9b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        15282.9(2)
_cod_database_code               4312703
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 -0.00390(2) 0.95968(3) 0.444806(18) 0.05686(18) Uani 1 1 d . . .
Cu1 Cu 0.18916(6) 1.04391(7) 0.60139(4) 0.0394(3) Uani 1 1 d . . .
Cu2 Cu 0.17711(5) 0.93036(8) 0.47528(5) 0.0412(3) Uani 1 1 d . A .
I1 I -0.09650(3) 0.92820(5) 0.37713(3) 0.0491(2) Uani 1 1 d . . .
I2 I 0.07630(3) 0.90872(5) 0.41537(3) 0.0521(2) Uani 1 1 d . . .
I3 I 0.13949(3) 0.99026(5) 0.52852(3) 0.0532(2) Uani 1 1 d . . .
I4 I 0.00123(3) 1.10363(4) 0.47375(3) 0.0497(2) Uani 1 1 d . . .
P1 P 0.22742(12) 1.14861(15) 0.59602(9) 0.0350(6) Uani 1 1 d . . .
P2 P 0.21567(12) 1.00685(16) 0.44170(9) 0.0384(7) Uani 1 1 d D . .
P3 P 0.21147(12) 0.82071(16) 0.49381(9) 0.0367(7) Uani 1 1 d . . .
P4 P 0.23133(12) 0.96179(15) 0.65052(9) 0.0355(6) Uani 1 1 d . . .
O1Q O 0.2899(3) 1.1438(4) 0.5980(2) 0.0406(18) Uani 1 1 d . . .
O2Q O 0.2794(3) 1.0251(4) 0.4634(2) 0.0407(18) Uani 1 1 d . A .
O1R O 0.4256(3) 0.9741(4) 0.7693(2) 0.045(2) Uani 1 1 d . . .
O2R O 0.5138(4) 1.0007(5) 0.8012(3) 0.061(2) Uani 1 1 d . . .
O3R O 0.4335(3) 1.2081(4) 0.7101(3) 0.045(2) Uani 1 1 d . . .
O4R O 0.3707(4) 1.2226(5) 0.7415(4) 0.073(3) Uani 1 1 d . . .
O1S O 0.2757(3) 0.8160(4) 0.5205(2) 0.0416(19) Uani 1 1 d . A .
O2S O 0.2930(3) 0.9377(4) 0.6559(2) 0.0413(19) Uani 1 1 d . A .
O1T O 0.3899(3) 0.7238(4) 0.4706(2) 0.0371(18) Uani 1 1 d . A .
O2T O 0.4664(4) 0.7189(5) 0.4561(4) 0.086(4) Uani 1 1 d . A .
O3T O 0.3842(3) 0.9555(4) 0.4044(2) 0.0353(17) Uani 1 1 d . A .
O4T O 0.4687(3) 0.9299(5) 0.4070(3) 0.047(2) Uani 1 1 d . A .
C1Q C 0.3118(4) 1.1132(6) 0.5693(3) 0.035(3) Uani 1 1 d . . .
C2Q C 0.3673(4) 1.1180(5) 0.5815(3) 0.032(2) Uani 1 1 d . . .
C3Q C 0.3912(4) 1.0886(5) 0.5526(3) 0.029(2) Uani 1 1 d . . .
H3QA H 0.4292 1.0895 0.5604 0.035 Uiso 1 1 calc R . .
C4Q C 0.3617(4) 1.0585(5) 0.5134(3) 0.031(2) Uani 1 1 d . A .
C5Q C 0.3062(4) 1.0545(5) 0.5033(3) 0.032(2) Uani 1 1 d . . .
C6Q C 0.2806(4) 1.0800(5) 0.5306(3) 0.033(2) Uani 1 1 d . A .
H6QA H 0.2428 1.0755 0.5235 0.039 Uiso 1 1 calc R . .
C7Q C 0.3989(4) 1.1551(5) 0.6234(3) 0.032(2) Uani 1 1 d . . .
H7QA H 0.3760 1.1955 0.6272 0.039 Uiso 1 1 calc R . .
C8Q C 0.4509(5) 1.1892(6) 0.6218(4) 0.043(3) Uani 1 1 d . . .
H8QA H 0.4732 1.1516 0.6146 0.051 Uiso 1 1 calc R . .
H8QB H 0.4712 1.2083 0.6506 0.051 Uiso 1 1 calc R . .
C9Q C 0.4412(5) 1.2506(7) 0.5884(4) 0.057(4) Uani 1 1 d . . .
H9QA H 0.4764 1.2695 0.5889 0.069 Uiso 1 1 calc R . .
H9QB H 0.4233 1.2302 0.5594 0.069 Uiso 1 1 calc R . .
C1Q1 C 0.4083(5) 1.3116(5) 0.5950(4) 0.078(5) Uani 1 1 d G . .
C1Q2 C 0.4237(5) 1.3492(6) 0.6336(3) 0.085(5) Uani 1 1 d G . .
H1QB H 0.4555 1.3362 0.6561 0.102 Uiso 1 1 calc R . .
C1Q3 C 0.3925(6) 1.4059(6) 0.6394(4) 0.106(7) Uani 1 1 d G . .
H1QC H 0.4030 1.4316 0.6658 0.128 Uiso 1 1 calc R . .
C1Q4 C 0.3460(6) 1.4250(6) 0.6066(6) 0.120(8) Uani 1 1 d G . .
H1QD H 0.3246 1.4637 0.6105 0.144 Uiso 1 1 calc R . .
C1Q5 C 0.3306(4) 1.3873(8) 0.5679(5) 0.112(7) Uani 1 1 d G . .
H1QE H 0.2987 1.4003 0.5455 0.134 Uiso 1 1 calc R . .
C1Q6 C 0.3617(6) 1.3306(7) 0.5621(3) 0.091(6) Uani 1 1 d G . .
H1QF H 0.3512 1.3049 0.5357 0.109 Uiso 1 1 calc R . .
C2Q1 C 0.1976(3) 1.2052(4) 0.5489(2) 0.042(3) Uani 1 1 d G . .
C2Q2 C 0.2278(3) 1.2489(5) 0.5315(3) 0.064(4) Uani 1 1 d G . .
H2QA H 0.2659 1.2478 0.5429 0.076 Uiso 1 1 calc R . .
C2Q3 C 0.2025(4) 1.2943(5) 0.4973(3) 0.083(5) Uani 1 1 d G . .
H2QB H 0.2231 1.3242 0.4854 0.099 Uiso 1 1 calc R . .
C2Q4 C 0.1468(4) 1.2960(5) 0.4805(3) 0.093(6) Uani 1 1 d G . .
H2QC H 0.1295 1.3270 0.4572 0.112 Uiso 1 1 calc R . .
C2Q5 C 0.1166(3) 1.2523(6) 0.4980(3) 0.085(5) Uani 1 1 d G . .
H2QD H 0.0786 1.2534 0.4865 0.103 Uiso 1 1 calc R . .
C2Q6 C 0.1420(3) 1.2069(5) 0.5322(3) 0.059(4) Uani 1 1 d G . .
H2QE H 0.1213 1.1770 0.5441 0.071 Uiso 1 1 calc R . .
C3Q1 C 0.2378(4) 1.2128(4) 0.6393(2) 0.047(3) Uani 1 1 d G . .
C3Q2 C 0.2123(4) 1.2009(4) 0.6695(3) 0.059(4) Uani 1 1 d G . .
H3QD H 0.1918 1.1585 0.6681 0.071 Uiso 1 1 calc R . .
C3Q3 C 0.2167(4) 1.2512(5) 0.7017(3) 0.084(5) Uani 1 1 d G . .
H3QE H 0.1993 1.2431 0.7224 0.101 Uiso 1 1 calc R . .
C3Q4 C 0.2467(4) 1.3133(5) 0.7038(3) 0.072(4) Uani 1 1 d G . .
H3QF H 0.2497 1.3476 0.7258 0.086 Uiso 1 1 calc R . .
C3Q5 C 0.2721(4) 1.3251(4) 0.6735(3) 0.084(5) Uani 1 1 d G . .
H3QG H 0.2926 1.3676 0.6749 0.101 Uiso 1 1 calc R . .
C3Q6 C 0.2677(4) 1.2749(4) 0.6413(3) 0.077(5) Uani 1 1 d G . .
H3QH H 0.2851 1.2830 0.6207 0.092 Uiso 1 1 calc R . .
C4Q1 C 0.1858(4) 1.0930(5) 0.4229(4) 0.050(3) Uiso 0.50 1 d PD A 1
C4Q2 C 0.2107(7) 1.1355(11) 0.4010(8) 0.070(11) Uiso 0.50 1 d PD A 1
H4QB H 0.2453 1.1237 0.4001 0.084 Uiso 0.50 1 calc PR A 1
C4Q3 C 0.1832(9) 1.1980(14) 0.3796(10) 0.104(17) Uiso 0.50 1 d PD A 1
H4QC H 0.1992 1.2298 0.3648 0.125 Uiso 0.50 1 calc PR A 1
C4Q4 C 0.1320(7) 1.2106(10) 0.3813(7) 0.126(8) Uiso 0.50 1 d PD A 1
H4QD H 0.1121 1.2490 0.3644 0.151 Uiso 0.50 1 calc PR A 1
C4Q5 C 0.1081(9) 1.1716(15) 0.4055(11) 0.085(13) Uiso 0.50 1 d PD A 1
H4QE H 0.0757 1.1867 0.4095 0.101 Uiso 0.50 1 calc PR A 1
C4Q6 C 0.1347(7) 1.1071(13) 0.4244(9) 0.048(8) Uiso 0.50 1 d PD A 1
H4QF H 0.1178 1.0742 0.4379 0.058 Uiso 0.50 1 calc PR A 1
C4QA C 0.1858(4) 1.0930(5) 0.4229(4) 0.050(3) Uiso 0.50 1 d PD A 2
C4QB C 0.2163(6) 1.1458(10) 0.4133(8) 0.061(9) Uiso 0.50 1 d PD A 2
H4QG H 0.2540 1.1413 0.4202 0.073 Uiso 0.50 1 calc PR A 2
C4QC C 0.1879(7) 1.2078(12) 0.3922(10) 0.096(15) Uiso 0.50 1 d PD A 2
H4QH H 0.2067 1.2471 0.3856 0.115 Uiso 0.50 1 calc PR A 2
C4QD C 0.1320(7) 1.2106(10) 0.3813(7) 0.126(8) Uiso 0.50 1 d PD A 2
H4QI H 0.1131 1.2508 0.3657 0.151 Uiso 0.50 1 calc PR A 2
C4QE C 0.1034(7) 1.1553(14) 0.3928(11) 0.093(15) Uiso 0.50 1 d PD A 2
H4QJ H 0.0656 1.1581 0.3854 0.112 Uiso 0.50 1 calc PR A 2
C4QF C 0.1323(5) 1.0942(7) 0.4161(4) 0.082(16) Uiso 0.50 1 d PD A 2
H4QK H 0.1148 1.0569 0.4261 0.099 Uiso 0.50 1 calc PR A 2
C5Q1 C 0.2219(5) 0.9630(7) 0.3935(4) 0.046(19) Uiso 0.50 1 d PRD A 1
C5Q2 C 0.1897(5) 0.9854(7) 0.3529(4) 0.043(7) Uiso 0.50 1 d PRD A 1
H5QA H 0.1661 1.0251 0.3492 0.052 Uiso 0.50 1 calc PR A 1
C5Q3 C 0.1942(8) 0.9452(11) 0.3167(5) 0.060(8) Uiso 0.50 1 d PD A 1
H5QB H 0.1726 0.9579 0.2883 0.072 Uiso 0.50 1 calc PR A 1
C5Q4 C 0.2301(11) 0.8875(14) 0.3233(7) 0.066(9) Uiso 0.50 1 d PD A 1
H5QC H 0.2345 0.8636 0.2992 0.080 Uiso 0.50 1 calc PR A 1
C5Q5 C 0.2595(9) 0.8649(12) 0.3648(7) 0.049(7) Uiso 0.50 1 d PD A 1
H5QD H 0.2829 0.8248 0.3689 0.058 Uiso 0.50 1 calc PR A 1
C5Q6 C 0.2542(10) 0.9022(12) 0.4010(6) 0.058(10) Uiso 0.50 1 d PD A 1
H5QE H 0.2722 0.8860 0.4295 0.069 Uiso 0.50 1 calc PR A 1
C5QA C 0.2196(10) 0.9700(17) 0.3921(6) 0.05(2) Uiso 0.50 1 d PD A 2
C5QB C 0.1838(11) 0.9967(16) 0.3544(10) 0.14(2) Uiso 0.50 1 d PD A 2
H5QF H 0.1595 1.0340 0.3549 0.171 Uiso 0.50 1 calc PR A 2
C5QC C 0.1844(12) 0.9668(18) 0.3147(8) 0.106(15) Uiso 0.50 1 d PD A 2
H5QG H 0.1606 0.9838 0.2880 0.127 Uiso 0.50 1 calc PR A 2
C5QD C 0.2206(12) 0.9121(17) 0.3158(8) 0.071(9) Uiso 0.50 1 d PD A 2
H5QH H 0.2207 0.8920 0.2893 0.086 Uiso 0.50 1 calc PR A 2
C5QE C 0.2566(11) 0.8853(14) 0.3538(8) 0.062(9) Uiso 0.50 1 d PD A 2
H5QI H 0.2803 0.8472 0.3535 0.075 Uiso 0.50 1 calc PR A 2
C5QF C 0.2568(11) 0.9168(15) 0.3934(7) 0.053(9) Uiso 0.50 1 d PD A 2
H5QJ H 0.2818 0.9016 0.4201 0.064 Uiso 0.50 1 calc PR A 2
C1R C 0.4226(5) 1.0186(6) 0.7341(3) 0.040(3) Uani 1 1 d . . .
C2R C 0.4082(4) 0.9860(6) 0.6938(3) 0.035(2) Uani 1 1 d . . .
C3R C 0.4016(4) 1.0312(5) 0.6591(3) 0.032(2) Uani 1 1 d . . .
H3RA H 0.3919 1.0105 0.6312 0.038 Uiso 1 1 calc R . .
C4R C 0.4085(4) 1.1058(5) 0.6628(3) 0.032(2) Uani 1 1 d . . .
C5R C 0.4227(4) 1.1331(5) 0.7041(4) 0.036(3) Uani 1 1 d . . .
C6R C 0.4311(5) 1.0906(6) 0.7390(4) 0.044(3) Uani 1 1 d . . .
H6RA H 0.4429 1.1111 0.7670 0.053 Uiso 1 1 calc R . .
C7R C 0.3987(4) 0.9053(5) 0.6892(3) 0.035(2) Uani 1 1 d . . .
H7RA H 0.3767 0.8927 0.7077 0.042 Uiso 1 1 calc R . .
C8R C 0.4518(4) 0.8646(5) 0.7077(4) 0.037(3) Uani 1 1 d . . .
H8RA H 0.4732 0.8879 0.7350 0.045 Uiso 1 1 calc R . .
H8RB H 0.4721 0.8688 0.6874 0.045 Uiso 1 1 calc R . .
C9R C 0.4453(6) 0.7836(6) 0.7165(4) 0.058(4) Uani 1 1 d . . .
H9RA H 0.4177 0.7783 0.7307 0.070 Uiso 1 1 calc R . .
H9RB H 0.4326 0.7575 0.6888 0.070 Uiso 1 1 calc R . .
C1R1 C 0.4962(3) 0.7508(5) 0.7443(2) 0.057(4) Uani 1 1 d G . .
C1R2 C 0.5043(4) 0.7425(5) 0.7879(3) 0.066(4) Uani 1 1 d G . .
H1RA H 0.4772 0.7566 0.7994 0.080 Uiso 1 1 calc R . .
C1R3 C 0.5521(5) 0.7136(6) 0.8148(2) 0.096(7) Uani 1 1 d G . .
H1RB H 0.5576 0.7079 0.8447 0.115 Uiso 1 1 calc R . .
C1R4 C 0.5917(4) 0.6930(6) 0.7981(4) 0.111(8) Uani 1 1 d G . .
H1RC H 0.6244 0.6732 0.8164 0.133 Uiso 1 1 calc R . .
C1R5 C 0.5836(4) 0.7013(6) 0.7544(4) 0.115(8) Uani 1 1 d G . .
H1RD H 0.6107 0.6873 0.7429 0.138 Uiso 1 1 calc R . .
C1R6 C 0.5358(4) 0.7303(6) 0.7275(3) 0.084(5) Uani 1 1 d G . .
H1RE H 0.5303 0.7360 0.6976 0.100 Uiso 1 1 calc R . .
C10R C 0.4740(6) 0.9676(7) 0.8003(4) 0.048(3) Uani 1 1 d . . .
C2R1 C 0.4725(3) 0.9134(4) 0.8342(2) 0.046(3) Uani 1 1 d G . .
C2R2 C 0.5201(3) 0.9017(5) 0.8678(3) 0.056(3) Uani 1 1 d G . .
H2RA H 0.5516 0.9274 0.8687 0.067 Uiso 1 1 calc R . .
C2R3 C 0.5217(3) 0.8525(5) 0.9000(2) 0.066(4) Uani 1 1 d G . .
H2RB H 0.5543 0.8446 0.9229 0.079 Uiso 1 1 calc R . .
C2R4 C 0.4758(4) 0.8150(4) 0.8986(3) 0.061(4) Uani 1 1 d G . .
C2R5 C 0.4282(3) 0.8266(5) 0.8651(3) 0.065(4) Uani 1 1 d G . .
H2RC H 0.3967 0.8010 0.8641 0.078 Uiso 1 1 calc R . .
C2R6 C 0.4266(3) 0.8758(5) 0.8329(2) 0.062(4) Uani 1 1 d G . .
H2RD H 0.3940 0.8838 0.8099 0.075 Uiso 1 1 calc R . .
C11R C 0.4758(7) 0.7626(8) 0.9338(5) 0.079(5) Uani 1 1 d . . .
H11A H 0.5118 0.7602 0.9552 0.118 Uiso 1 1 calc R . .
H11B H 0.4653 0.7148 0.9213 0.118 Uiso 1 1 calc R . .
H11C H 0.4502 0.7787 0.9477 0.118 Uiso 1 1 calc R . .
C12R C 0.4094(6) 1.2451(7) 0.7331(4) 0.052(3) Uani 1 1 d . . .
C3R1 C 0.4355(4) 1.3155(4) 0.7475(3) 0.055(3) Uani 1 1 d G . .
C3R2 C 0.4860(4) 1.3318(5) 0.7455(3) 0.069(4) Uani 1 1 d G . .
H3RB H 0.5048 1.2974 0.7347 0.083 Uiso 1 1 calc R . .
C3R3 C 0.5089(4) 1.3984(5) 0.7594(4) 0.088(5) Uani 1 1 d G . .
H3RC H 0.5434 1.4096 0.7581 0.106 Uiso 1 1 calc R . .
C3R4 C 0.4814(4) 1.4488(4) 0.7753(4) 0.083(5) Uani 1 1 d G . .
C3R5 C 0.4309(4) 1.4325(4) 0.7773(4) 0.089(6) Uani 1 1 d G . .
H3RD H 0.4121 1.4669 0.7881 0.107 Uiso 1 1 calc R . .
C3R6 C 0.4080(3) 1.3658(5) 0.7634(4) 0.074(4) Uani 1 1 d G . .
H3RE H 0.3735 1.3547 0.7648 0.089 Uiso 1 1 calc R . .
C13R C 0.5072(10) 1.5210(10) 0.7906(8) 0.125(8) Uani 1 1 d . . .
H13A H 0.5421 1.5233 0.7861 0.188 Uiso 1 1 calc R . .
H13B H 0.5123 1.5268 0.8213 0.188 Uiso 1 1 calc R . .
H13C H 0.4841 1.5595 0.7742 0.188 Uiso 1 1 calc R . .
C1S C 0.3039(4) 0.8411(5) 0.5615(3) 0.031(2) Uani 1 1 d . . .
C2S C 0.3576(4) 0.8232(5) 0.5759(3) 0.031(2) Uani 1 1 d . A .
C3S C 0.3877(4) 0.8459(5) 0.6163(4) 0.032(2) Uani 1 1 d . . .
H3SA H 0.4250 0.8358 0.6262 0.038 Uiso 1 1 calc R A .
C4S C 0.3660(4) 0.8835(5) 0.6438(3) 0.028(2) Uani 1 1 d . A .
C5S C 0.3122(4) 0.8993(5) 0.6275(4) 0.035(3) Uani 1 1 d . . .
C6S C 0.2799(4) 0.8781(6) 0.5865(3) 0.034(2) Uani 1 1 d . A .
H6SA H 0.2427 0.8888 0.5762 0.041 Uiso 1 1 calc R . .
C7S C 0.3822(4) 0.7814(5) 0.5469(3) 0.033(2) Uani 1 1 d . . .
H7SA H 0.3560 0.7428 0.5328 0.039 Uiso 1 1 calc R A .
C8S C 0.4356(5) 0.7432(6) 0.5708(4) 0.040(3) Uani 1 1 d . A .
H8SA H 0.4529 0.7280 0.5498 0.048 Uiso 1 1 calc R . .
H8SB H 0.4599 0.7774 0.5911 0.048 Uiso 1 1 calc R . .
C9S C 0.4270(5) 0.6777(6) 0.5957(4) 0.049(3) Uani 1 1 d . . .
H9SA H 0.4106 0.6941 0.6171 0.059 Uiso 1 1 calc R A .
H9SB H 0.4009 0.6456 0.5753 0.059 Uiso 1 1 calc R . .
C1S1 C 0.4765(3) 0.6342(4) 0.6190(3) 0.055(3) Uani 1 1 d G A .
C1S2 C 0.5282(4) 0.6582(4) 0.6245(3) 0.062(4) Uani 1 1 d G . .
H1SA H 0.5335 0.7031 0.6129 0.074 Uiso 1 1 calc R A .
C1S3 C 0.5720(3) 0.6164(5) 0.6471(4) 0.079(5) Uani 1 1 d G A .
H1SB H 0.6073 0.6329 0.6509 0.095 Uiso 1 1 calc R . .
C1S4 C 0.5642(4) 0.5507(6) 0.6642(4) 0.107(7) Uani 1 1 d G . .
H1SC H 0.5942 0.5221 0.6796 0.128 Uiso 1 1 calc R A .
C1S5 C 0.5126(5) 0.5267(5) 0.6586(4) 0.118(8) Uani 1 1 d G A .
H1SD H 0.5072 0.4817 0.6703 0.142 Uiso 1 1 calc R . .
C1S6 C 0.4687(4) 0.5684(5) 0.6360(4) 0.086(5) Uani 1 1 d G . .
H1SE H 0.4334 0.5520 0.6322 0.103 Uiso 1 1 calc R A .
C2S1 C 0.1830(3) 0.7623(4) 0.5247(3) 0.051(3) Uani 1 1 d G A .
C2S2 C 0.2118(3) 0.7047(6) 0.5479(4) 0.087(5) Uani 1 1 d G . .
H2SB H 0.2482 0.6979 0.5500 0.105 Uiso 1 1 calc R A .
C2S3 C 0.1874(5) 0.6570(5) 0.5682(4) 0.127(9) Uani 1 1 d G A .
H2SC H 0.2070 0.6176 0.5840 0.153 Uiso 1 1 calc R . .
C2S4 C 0.1341(5) 0.6669(6) 0.5652(4) 0.106(7) Uani 1 1 d G . .
H2SD H 0.1174 0.6343 0.5790 0.127 Uiso 1 1 calc R A .
C2S5 C 0.1053(4) 0.7246(6) 0.5419(4) 0.086(5) Uani 1 1 d G A .
H2SE H 0.0689 0.7314 0.5399 0.103 Uiso 1 1 calc R . .
C2S6 C 0.1298(3) 0.7723(5) 0.5217(3) 0.059(4) Uani 1 1 d G . .
H2SF H 0.1101 0.8117 0.5058 0.071 Uiso 1 1 calc R A .
C3S1 C 0.2127(3) 0.7612(4) 0.4503(2) 0.041(3) Uani 1 1 d G A .
C3S2 C 0.1638(3) 0.7404(5) 0.4208(3) 0.067(4) Uani 1 1 d G . .
H3SD H 0.1313 0.7571 0.4239 0.081 Uiso 1 1 calc R A .
C3S3 C 0.1626(3) 0.6951(6) 0.3869(3) 0.078(5) Uani 1 1 d G A .
H3SE H 0.1292 0.6809 0.3668 0.094 Uiso 1 1 calc R . .
C3S4 C 0.2102(4) 0.6707(6) 0.3824(3) 0.090(6) Uani 1 1 d G . .
H3SF H 0.2093 0.6398 0.3592 0.108 Uiso 1 1 calc R A .
C3S5 C 0.2590(3) 0.6916(7) 0.4119(3) 0.111(8) Uani 1 1 d G A .
H3SG H 0.2915 0.6749 0.4088 0.133 Uiso 1 1 calc R . .
C3S6 C 0.2603(3) 0.7368(6) 0.4458(3) 0.076(5) Uani 1 1 d G . .
H3SH H 0.2937 0.7511 0.4659 0.091 Uiso 1 1 calc R A .
C4S1 C 0.2477(3) 0.9985(4) 0.70424(19) 0.040(3) Uani 1 1 d G . .
C4S2 C 0.2185(3) 0.9798(4) 0.7309(3) 0.056(4) Uani 1 1 d G . .
H4SA H 0.1902 0.9459 0.7214 0.067 Uiso 1 1 calc R . .
C4S3 C 0.2308(4) 1.0107(5) 0.7715(2) 0.070(4) Uani 1 1 d G . .
H4SB H 0.2108 0.9979 0.7897 0.084 Uiso 1 1 calc R . .
C4S4 C 0.2722(4) 1.0603(5) 0.7854(2) 0.067(4) Uani 1 1 d G . .
H4SC H 0.2806 1.0814 0.8131 0.080 Uiso 1 1 calc R . .
C4S5 C 0.3014(3) 1.0791(4) 0.7587(3) 0.066(4) Uani 1 1 d G . .
H4SD H 0.3297 1.1130 0.7682 0.079 Uiso 1 1 calc R . .
C4S6 C 0.2891(3) 1.0482(4) 0.7181(2) 0.056(4) Uani 1 1 d G . .
H4SE H 0.3091 1.0610 0.6999 0.068 Uiso 1 1 calc R . .
C5S1 C 0.1995(3) 0.8772(3) 0.6530(3) 0.042(3) Uani 1 1 d G . .
C5S2 C 0.1447(3) 0.8697(4) 0.6321(3) 0.052(3) Uani 1 1 d G . .
H5SB H 0.1250 0.9073 0.6144 0.062 Uiso 1 1 calc R . .
C5S3 C 0.1188(3) 0.8070(5) 0.6372(3) 0.069(4) Uani 1 1 d G . .
H5SC H 0.0813 0.8019 0.6229 0.083 Uiso 1 1 calc R . .
C5S4 C 0.1476(4) 0.7520(4) 0.6631(3) 0.088(6) Uani 1 1 d G . .
H5SD H 0.1299 0.7092 0.6666 0.106 Uiso 1 1 calc R . .
C5S5 C 0.2024(4) 0.7595(4) 0.6840(3) 0.085(5) Uani 1 1 d G . .
H5SE H 0.2221 0.7218 0.7017 0.103 Uiso 1 1 calc R . .
C5S6 C 0.2283(3) 0.8221(4) 0.6789(3) 0.062(4) Uani 1 1 d G . .
H5SF H 0.2658 0.8272 0.6931 0.074 Uiso 1 1 calc R . .
C1T C 0.3917(4) 0.7998(5) 0.4735(4) 0.035(3) Uani 1 1 d . . .
C2T C 0.3870(4) 0.8307(5) 0.5101(3) 0.032(2) Uani 1 1 d . A .
C3T C 0.3877(4) 0.9056(5) 0.5130(3) 0.033(2) Uani 1 1 d . . .
H3TA H 0.3874 0.9271 0.5390 0.039 Uiso 1 1 calc R A .
C4T C 0.3888(4) 0.9498(5) 0.4793(3) 0.027(2) Uani 1 1 d . A .
C5T C 0.3907(4) 0.9151(5) 0.4421(3) 0.032(2) Uani 1 1 d . . .
C6T C 0.3928(4) 0.8398(6) 0.4390(4) 0.037(3) Uani 1 1 d . A .
H6TA H 0.3949 0.8174 0.4137 0.045 Uiso 1 1 calc R . .
C7T C 0.3873(4) 1.0308(5) 0.4812(3) 0.032(2) Uani 1 1 d . . .
H7TA H 0.3640 1.0473 0.4521 0.039 Uiso 1 1 calc R A 1
C8T1 C 0.4440(4) 1.0606(5) 0.4877(4) 0.037(3) Uani 0.65 1 d PD A 1
H8TA H 0.4585 1.0379 0.4667 0.045 Uiso 0.65 1 calc PR A 1
H8TB H 0.4679 1.0481 0.5169 0.045 Uiso 0.65 1 calc PR A 1
C9T1 C 0.4434(15) 1.1433(9) 0.4819(7) 0.059(17) Uiso 0.65 1 d PD A 1
H9TA H 0.4205 1.1656 0.4970 0.070 Uiso 0.65 1 calc PR A 1
H9TB H 0.4801 1.1625 0.4947 0.070 Uiso 0.65 1 calc PR A 1
C1T1 C 0.4219(8) 1.1620(12) 0.4345(6) 0.048(7) Uiso 0.65 1 d PD A 1
C1T2 C 0.3737(7) 1.1991(10) 0.4236(6) 0.057(6) Uiso 0.65 1 d PD A 1
H1TA H 0.3585 1.2114 0.4451 0.068 Uiso 0.65 1 calc PR A 1
C1T3 C 0.3471(7) 1.2186(12) 0.3796(6) 0.075(7) Uiso 0.65 1 d PD A 1
H1TB H 0.3141 1.2439 0.3711 0.090 Uiso 0.65 1 calc PR A 1
C1T4 C 0.3717(10) 1.1990(15) 0.3497(7) 0.084(8) Uiso 0.65 1 d PD A 1
H1TC H 0.3542 1.2109 0.3203 0.101 Uiso 0.65 1 calc PR A 1
C1T5 C 0.4204(9) 1.1629(13) 0.3606(6) 0.074(7) Uiso 0.65 1 d PD A 1
H1TD H 0.4367 1.1525 0.3395 0.089 Uiso 0.65 1 calc PR A 1
C1T6 C 0.4454(8) 1.1421(13) 0.4042(6) 0.069(7) Uiso 0.65 1 d PD A 1
H1TE H 0.4777 1.1151 0.4124 0.083 Uiso 0.65 1 calc PR A 1
C8TA C 0.4440(4) 1.0606(5) 0.4877(4) 0.037(3) Uani 0.35 1 d PD A 2
H8TC H 0.4666 1.0500 0.5176 0.045 Uiso 0.35 1 calc PR A 2
H8TD H 0.4591 1.0337 0.4684 0.045 Uiso 0.35 1 calc PR A 2
C9TA C 0.449(2) 1.1415(11) 0.4797(11) 0.025(16) Uiso 0.35 1 d PD A 2
H9TC H 0.4433 1.1688 0.5036 0.030 Uiso 0.35 1 calc PR A 2
H9TD H 0.4862 1.1513 0.4803 0.030 Uiso 0.35 1 calc PR A 2
C1TA C 0.4101(13) 1.169(2) 0.4370(8) 0.045(12) Uiso 0.35 1 d PD A 2
C1TB C 0.3626(15) 1.203(2) 0.4332(11) 0.098(19) Uiso 0.35 1 d PD A 2
H1TF H 0.3515 1.2109 0.4575 0.118 Uiso 0.35 1 calc PR A 2
C1TC C 0.3306(13) 1.227(2) 0.3913(13) 0.102(18) Uiso 0.35 1 d PD A 2
H1TG H 0.2972 1.2504 0.3869 0.122 Uiso 0.35 1 calc PR A 2
C1TD C 0.3496(15) 1.215(2) 0.3574(11) 0.082(14) Uiso 0.35 1 d PD A 2
H1TH H 0.3286 1.2313 0.3296 0.099 Uiso 0.35 1 calc PR A 2
C1TE C 0.3977(15) 1.180(2) 0.3615(9) 0.072(12) Uiso 0.35 1 d PD A 2
H1TI H 0.4094 1.1734 0.3374 0.087 Uiso 0.35 1 calc PR A 2
C1TF C 0.4286(12) 1.1552(19) 0.4030(9) 0.045(9) Uiso 0.35 1 d PD A 2
H1TJ H 0.4611 1.1296 0.4074 0.054 Uiso 0.35 1 calc PR A 2
C10T C 0.4293(6) 0.6894(6) 0.4617(4) 0.053(3) Uani 1 1 d . . .
C2T1 C 0.4239(4) 0.6098(3) 0.4634(3) 0.049(3) Uani 1 1 d G A .
C2T2 C 0.4561(4) 0.5679(4) 0.4469(3) 0.063(4) Uani 1 1 d G . .
H2TA H 0.4793 0.5901 0.4339 0.076 Uiso 1 1 calc R A .
C2T3 C 0.4543(4) 0.4934(4) 0.4494(3) 0.066(4) Uani 1 1 d G A .
H2TB H 0.4763 0.4647 0.4382 0.080 Uiso 1 1 calc R . .
C2T4 C 0.4203(4) 0.4610(3) 0.4684(4) 0.070(4) Uani 1 1 d G . .
C2T5 C 0.3882(4) 0.5029(4) 0.4849(4) 0.076(5) Uani 1 1 d G A .
H2TC H 0.3649 0.4807 0.4979 0.092 Uiso 1 1 calc R . .
C2T6 C 0.3899(4) 0.5774(4) 0.4824(3) 0.068(4) Uani 1 1 d G . .
H2TD H 0.3679 0.6060 0.4936 0.081 Uiso 1 1 calc R A .
C11T C 0.4187(8) 0.3803(7) 0.4710(7) 0.102(7) Uani 1 1 d . A .
H11D H 0.4438 0.3595 0.4580 0.153 Uiso 1 1 calc R . .
H11E H 0.3824 0.3633 0.4555 0.153 Uiso 1 1 calc R . .
H11F H 0.4290 0.3656 0.5012 0.153 Uiso 1 1 calc R . .
C12T C 0.4253(5) 0.9532(6) 0.3877(3) 0.034(2) Uani 1 1 d . . .
C3T1 C 0.4082(3) 0.9832(4) 0.3441(2) 0.038(3) Uani 1 1 d G A .
C3T2 C 0.3568(3) 1.0092(5) 0.3233(3) 0.054(3) Uani 1 1 d G . .
H3TB H 0.3303 1.0059 0.3369 0.065 Uiso 1 1 calc R A .
C3T3 C 0.3443(3) 1.0401(5) 0.2827(3) 0.072(4) Uani 1 1 d G A .
H3TC H 0.3092 1.0579 0.2686 0.086 Uiso 1 1 calc R . .
C3T4 C 0.3831(4) 1.0450(6) 0.2629(2) 0.075(5) Uani 1 1 d G . .
C3T5 C 0.4345(3) 1.0189(5) 0.2836(3) 0.065(4) Uani 1 1 d G A .
H3TD H 0.4611 1.0222 0.2700 0.078 Uiso 1 1 calc R . .
C3T6 C 0.4470(2) 0.9881(5) 0.3242(3) 0.054(3) Uani 1 1 d G . .
H3TE H 0.4821 0.9703 0.3383 0.065 Uiso 1 1 calc R A .
C13T C 0.3696(10) 1.0841(12) 0.2178(6) 0.122(8) Uani 1 1 d . A .
H13D H 0.4011 1.0829 0.2083 0.182 Uiso 1 1 calc R . .
H13E H 0.3598 1.1342 0.2207 0.182 Uiso 1 1 calc R . .
H13F H 0.3396 1.0596 0.1966 0.182 Uiso 1 1 calc R . .
C300 C -0.3869(9) 1.3959(15) 0.2909(5) 0.108(9) Uiso 0.70 1 d PD B 1
H30A H -0.3881 1.4490 0.2903 0.130 Uiso 0.70 1 calc PR B 1
H30B H -0.4214 1.3778 0.2927 0.130 Uiso 0.70 1 calc PR B 1
Cl30 Cl -0.3337(4) 1.3663(6) 0.3356(4) 0.155(4) Uiso 0.70 1 d PD B 1
Cl31 Cl -0.3765(4) 1.3628(5) 0.2442(3) 0.138(3) Uiso 0.70 1 d PD B 1
C301 C -0.306(2) 1.3143(19) 0.3478(10) 0.086(17) Uiso 0.30 1 d PD C 2
H30C H -0.2682 1.2995 0.3567 0.104 Uiso 0.30 1 calc PR C 2
H30D H -0.3260 1.2775 0.3584 0.104 Uiso 0.30 1 calc PR C 2
Cl33 Cl -0.3315(11) 1.3164(15) 0.2925(8) 0.172(10) Uiso 0.30 1 d PD C 2
Cl32 Cl -0.3107(12) 1.3970(15) 0.3724(9) 0.179(11) Uiso 0.30 1 d PD C 2
C400 C 0.6895(12) 0.934(2) 0.9713(13) 0.143(18) Uiso 0.50 1 d PD . .
H40A H 0.6917 0.8883 0.9567 0.171 Uiso 0.50 1 calc PR . .
H40B H 0.6686 0.9258 0.9909 0.171 Uiso 0.50 1 calc PR . .
Cl41 Cl 0.7537(7) 0.9646(10) 1.0005(6) 0.185(7) Uiso 0.50 1 d PD . .
Cl40 Cl 0.6586(9) 0.9985(14) 0.9336(8) 0.239(10) Uiso 0.50 1 d PD . .
Cl51 Cl -0.0656(6) 1.4199(9) 0.3610(5) 0.155(5) Uiso 0.50 1 d PD . .
Cl50 Cl -0.0009(9) 1.2971(12) 0.3493(6) 0.218(8) Uiso 0.50 1 d PD . .
C500 C 0.0072(13) 1.3219(16) 0.4018(8) 0.073(8) Uiso 0.50 1 d PD . .
H50A H -0.0195 1.2983 0.4126 0.088 Uiso 0.50 1 calc PR . .
H50B H 0.0438 1.3111 0.4215 0.088 Uiso 0.50 1 calc PR . .
C501 C -0.0019(12) 1.397(2) 0.3965(14) 0.137(17) Uiso 0.50 1 d PD . .
H50C H 0.0255 1.4187 0.3856 0.164 Uiso 0.50 1 calc PR . .
H50D H 0.0026 1.4192 0.4249 0.164 Uiso 0.50 1 calc PR . .
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'
Cu Cu 0.3201 1.2651 '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
I2 Hg1 I1 102.77(3) . . ?
I2 Hg1 I4 118.94(3) . . ?
I1 Hg1 I4 113.67(3) . . ?
I2 Hg1 I4 113.23(3) . 3_576 ?
I1 Hg1 I4 113.65(3) . 3_576 ?
I4 Hg1 I4 95.14(3) . 3_576 ?
P1 Cu1 P4 121.58(13) . . ?
P1 Cu1 I3 112.17(10) . . ?
P4 Cu1 I3 113.24(9) . . ?
P1 Cu1 I1 108.30(9) . 3_576 ?
P4 Cu1 I1 102.26(9) . 3_576 ?
I3 Cu1 I1 95.06(5) . 3_576 ?
P3 Cu2 P2 120.29(12) . . ?
P3 Cu2 I3 115.41(10) . . ?
P2 Cu2 I3 113.95(10) . . ?
P3 Cu2 I2 105.67(9) . . ?
P2 Cu2 I2 103.19(9) . . ?
I3 Cu2 I2 92.94(5) . . ?
Hg1 I1 Cu1 111.73(4) . 3_576 ?
Hg1 I2 Cu2 111.60(4) . . ?
Cu1 I3 Cu2 128.94(6) . . ?
Hg1 I4 Hg1 84.86(3) . 3_576 ?
O1Q P1 C3Q1 96.7(4) . . ?
O1Q P1 C2Q1 102.4(4) . . ?
C3Q1 P1 C2Q1 101.4(4) . . ?
O1Q P1 Cu1 115.3(3) . . ?
C3Q1 P1 Cu1 118.0(3) . . ?
C2Q1 P1 Cu1 119.5(3) . . ?
O2Q P2 C4Q1 103.7(5) . . ?
O2Q P2 C5QA 96.6(9) . . ?
C4Q1 P2 C5QA 100.2(11) . . ?
O2Q P2 C5Q1 95.5(5) . . ?
C4Q1 P2 C5Q1 104.6(6) . . ?
C5QA P2 C5Q1 4.4(12) . . ?
O2Q P2 Cu2 119.2(3) . . ?
C4Q1 P2 Cu2 121.0(3) . . ?
C5QA P2 Cu2 112.0(10) . . ?
C5Q1 P2 Cu2 109.1(4) . . ?
O1S P3 C2S1 102.4(4) . . ?
O1S P3 C3S1 96.1(4) . . ?
C2S1 P3 C3S1 101.3(4) . . ?
O1S P3 Cu2 116.9(3) . . ?
C2S1 P3 Cu2 119.6(3) . . ?
C3S1 P3 Cu2 116.9(3) . . ?
O2S P4 C5S1 102.6(4) . . ?
O2S P4 C4S1 95.1(4) . . ?
C5S1 P4 C4S1 104.6(4) . . ?
O2S P4 Cu1 120.3(3) . . ?
C5S1 P4 Cu1 120.1(3) . . ?
C4S1 P4 Cu1 110.4(3) . . ?
C1Q O1Q P1 129.8(7) . . ?
C5Q O2Q P2 128.9(7) . . ?
C10R O1R C1R 117.2(9) . . ?
C12R O3R C5R 118.3(9) . . ?
C1S O1S P3 129.2(7) . . ?
C5S O2S P4 129.4(7) . . ?
C10T O1T C1T 118.7(8) . . ?
C12T O3T C5T 116.9(8) . . ?
O1Q C1Q C2Q 114.5(9) . . ?
O1Q C1Q C6Q 123.0(10) . . ?
C2Q C1Q C6Q 122.5(10) . . ?
C1Q C2Q C3Q 116.4(10) . . ?
C1Q C2Q C7Q 120.3(9) . . ?
C3Q C2Q C7Q 123.4(9) . . ?
C4Q C3Q C2Q 122.8(10) . . ?
C3Q C4Q C5Q 117.9(9) . . ?
C3Q C4Q C7T 122.7(9) . . ?
C5Q C4Q C7T 119.4(10) . . ?
C6Q C5Q O2Q 123.2(9) . . ?
C6Q C5Q C4Q 122.2(10) . . ?
O2Q C5Q C4Q 114.6(9) . . ?
C5Q C6Q C1Q 118.1(10) . . ?
C2Q C7Q C8Q 112.9(9) . . ?
C2Q C7Q C4R 112.5(8) . . ?
C8Q C7Q C4R 112.0(9) . . ?
C7Q C8Q C9Q 112.9(10) . . ?
C1Q1 C9Q C8Q 115.4(10) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q 120.6(11) . . ?
C1Q6 C1Q1 C9Q 119.4(11) . . ?
C1Q3 C1Q2 C1Q1 120.0 . . ?
C1Q2 C1Q3 C1Q4 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P1 122.9(5) . . ?
C2Q6 C2Q1 P1 117.0(5) . . ?
C2Q1 C2Q2 C2Q3 120.0 . . ?
C2Q4 C2Q3 C2Q2 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q4 C2Q5 C2Q6 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P1 118.4(5) . . ?
C3Q6 C3Q1 P1 121.5(5) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q2 C3Q3 C3Q4 120.0 . . ?
C3Q5 C3Q4 C3Q3 120.0 . . ?
C3Q4 C3Q5 C3Q6 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 123.2(13) . . ?
C4Q2 C4Q1 P2 117.3(10) . . ?
C4Q6 C4Q1 P2 118.4(10) . . ?
C4Q1 C4Q2 C4Q3 118.1(11) . . ?
C4Q4 C4Q3 C4Q2 117.5(12) . . ?
C4Q5 C4Q4 C4Q3 124.9(18) . . ?
C4Q4 C4Q5 C4Q6 116.3(13) . . ?
C4Q1 C4Q6 C4Q5 119.2(10) . . ?
C5Q6 C5Q1 C5Q2 124.0(9) . . ?
C5Q6 C5Q1 P2 115.7(11) . . ?
C5Q2 C5Q1 P2 119.7(4) . . ?
C5Q1 C5Q2 C5Q3 116.6(7) . . ?
C5Q4 C5Q3 C5Q2 120.3(12) . . ?
C5Q5 C5Q4 C5Q3 120.8(17) . . ?
C5Q4 C5Q5 C5Q6 119.6(12) . . ?
C5Q1 C5Q6 C5Q5 118.2(9) . . ?
C5QB C5QA C5QF 123.7(16) . . ?
C5QB C5QA P2 117(2) . . ?
C5QF C5QA P2 119.6(17) . . ?
C5QA C5QB C5QC 118.1(12) . . ?
C5QD C5QC C5QB 118.6(13) . . ?
C5QC C5QD C5QE 123.2(18) . . ?
C5QD C5QE C5QF 118.1(12) . . ?
C5QA C5QF C5QE 118.3(11) . . ?
C6R C1R C2R 121.7(10) . . ?
C6R C1R O1R 121.4(10) . . ?
C2R C1R O1R 116.8(10) . . ?
C3R C2R C1R 116.1(10) . . ?
C3R C2R C7R 123.2(9) . . ?
C1R C2R C7R 120.6(10) . . ?
C2R C3R C4R 123.8(10) . . ?
C5R C4R C3R 115.7(10) . . ?
C5R C4R C7Q 121.7(9) . . ?
C3R C4R C7Q 122.5(9) . . ?
C6R C5R C4R 122.4(10) . . ?
C6R C5R O3R 119.2(10) . . ?
C4R C5R O3R 118.2(9) . . ?
C5R C6R C1R 120.2(11) . . ?
C4S C7R C2R 112.6(8) . . ?
C4S C7R C8R 114.2(9) . . ?
C2R C7R C8R 110.4(9) . . ?
C7R C8R C9R 114.2(10) . . ?
C1R1 C9R C8R 112.3(10) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 118.7(8) . . ?
C1R6 C1R1 C9R 121.2(8) . . ?
C1R3 C1R2 C1R1 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R3 C1R4 C1R5 120.0 . . ?
C1R6 C1R5 C1R4 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O1R 124.8(11) . . ?
O2R C10R C2R1 123.6(11) . . ?
O1R C10R C2R1 111.7(11) . . ?
C2R2 C2R1 C2R6 120.0 . . ?
C2R2 C2R1 C10R 117.0(7) . . ?
C2R6 C2R1 C10R 123.0(7) . . ?
C2R1 C2R2 C2R3 120.0 . . ?
C2R4 C2R3 C2R2 120.0 . . ?
C2R5 C2R4 C2R3 120.0 . . ?
C2R5 C2R4 C11R 118.7(9) . . ?
C2R3 C2R4 C11R 121.3(9) . . ?
C2R6 C2R5 C2R4 120.0 . . ?
C2R5 C2R6 C2R1 120.0 . . ?
O4R C12R O3R 123.2(11) . . ?
O4R C12R C3R1 124.5(11) . . ?
O3R C12R C3R1 112.3(11) . . ?
C3R2 C3R1 C3R6 120.0 . . ?
C3R2 C3R1 C12R 122.0(8) . . ?
C3R6 C3R1 C12R 118.0(8) . . ?
C3R1 C3R2 C3R3 120.0 . . ?
C3R4 C3R3 C3R2 120.0 . . ?
C3R5 C3R4 C3R3 120.0 . . ?
C3R5 C3R4 C13R 120.8(11) . . ?
C3R3 C3R4 C13R 119.2(11) . . ?
C3R4 C3R5 C3R6 120.0 . . ?
C3R5 C3R6 C3R1 120.0 . . ?
C6S C1S C2S 122.7(10) . . ?
C6S C1S O1S 123.0(9) . . ?
C2S C1S O1S 114.3(9) . . ?
C3S C2S C1S 117.4(9) . . ?
C3S C2S C7S 122.0(9) . . ?
C1S C2S C7S 120.6(9) . . ?
C2S C3S C4S 123.1(10) . . ?
C5S C4S C3S 116.4(9) . . ?
C5S C4S C7R 120.5(9) . . ?
C3S C4S C7R 123.1(9) . . ?
C4S C5S C6S 122.7(10) . . ?
C4S C5S O2S 113.9(9) . . ?
C6S C5S O2S 123.3(10) . . ?
C1S C6S C5S 117.7(10) . . ?
C2S C7S C8S 114.9(9) . . ?
C2S C7S C2T 110.2(8) . . ?
C8S C7S C2T 111.9(8) . . ?
C9S C8S C7S 111.6(9) . . ?
C1S1 C9S C8S 116.2(10) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S 122.8(7) . . ?
C1S6 C1S1 C9S 117.2(7) . . ?
C1S3 C1S2 C1S1 120.0 . . ?
C1S4 C1S3 C1S2 120.0 . . ?
C1S3 C1S4 C1S5 120.0 . . ?
C1S6 C1S5 C1S4 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 121.2(5) . . ?
C2S6 C2S1 P3 118.6(5) . . ?
C2S1 C2S2 C2S3 120.0 . . ?
C2S4 C2S3 C2S2 120.0 . . ?
C2S5 C2S4 C2S3 120.0 . . ?
C2S4 C2S5 C2S6 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 117.7(5) . . ?
C3S6 C3S1 P3 122.3(5) . . ?
C3S1 C3S2 C3S3 120.0 . . ?
C3S4 C3S3 C3S2 120.0 . . ?
C3S3 C3S4 C3S5 120.0 . . ?
C3S4 C3S5 C3S6 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 121.2(4) . . ?
C4S6 C4S1 P4 118.8(4) . . ?
C4S1 C4S2 C4S3 120.0 . . ?
C4S2 C4S3 C4S4 120.0 . . ?
C4S5 C4S4 C4S3 120.0 . . ?
C4S4 C4S5 C4S6 120.0 . . ?
C4S5 C4S6 C4S1 120.0 . . ?
C5S2 C5S1 C5S6 120.0 . . ?
C5S2 C5S1 P4 119.5(5) . . ?
C5S6 C5S1 P4 120.2(5) . . ?
C5S1 C5S2 C5S3 120.0 . . ?
C5S2 C5S3 C5S4 120.0 . . ?
C5S5 C5S4 C5S3 120.0 . . ?
C5S6 C5S5 C5S4 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C6T C1T C2T 122.2(9) . . ?
C6T C1T O1T 120.0(9) . . ?
C2T C1T O1T 117.5(9) . . ?
C1T C2T C3T 118.2(10) . . ?
C1T C2T C7S 119.3(9) . . ?
C3T C2T C7S 122.5(9) . . ?
C4T C3T C2T 122.8(10) . . ?
C3T C4T C5T 116.2(9) . . ?
C3T C4T C7T 123.5(9) . . ?
C5T C4T C7T 120.2(9) . . ?
C4T C5T C6T 122.3(9) . . ?
C4T C5T O3T 119.7(9) . . ?
C6T C5T O3T 117.6(9) . . ?
C1T C6T C5T 118.1(10) . . ?
C4T C7T C4Q 112.9(8) . . ?
C4T C7T C8T1 109.2(8) . . ?
C4Q C7T C8T1 114.5(9) . . ?
C7T C8T1 C9T1 111.7(16) . . ?
C1T1 C9T1 C8T1 109.8(17) . . ?
C1T2 C1T1 C1T6 122.4(14) . . ?
C1T2 C1T1 C9T1 112.4(19) . . ?
C1T6 C1T1 C9T1 125(2) . . ?
C1T1 C1T2 C1T3 119.4(11) . . ?
C1T4 C1T3 C1T2 117.4(12) . . ?
C1T5 C1T4 C1T3 123.3(18) . . ?
C1T4 C1T5 C1T6 118.5(12) . . ?
C1T1 C1T6 C1T5 118.9(11) . . ?
C1TB C1TA C1TF 124.8(18) . . ?
C1TB C1TA C9TA 124(3) . . ?
C1TF C1TA C9TA 111(3) . . ?
C1TA C1TB C1TC 117.5(13) . . ?
C1TD C1TC C1TB 118.1(14) . . ?
C1TC C1TD C1TE 124(2) . . ?
C1TD C1TE C1TF 117.7(14) . . ?
C1TA C1TF C1TE 118.0(13) . . ?
O2T C10T O1T 123.8(11) . . ?
O2T C10T C2T1 123.9(11) . . ?
O1T C10T C2T1 112.1(9) . . ?
C2T2 C2T1 C2T6 120.0 . . ?
C2T2 C2T1 C10T 117.7(7) . . ?
C2T6 C2T1 C10T 122.2(7) . . ?
C2T1 C2T2 C2T3 120.0 . . ?
C2T4 C2T3 C2T2 120.0 . . ?
C2T5 C2T4 C2T3 120.0 . . ?
C2T5 C2T4 C11T 120.4(9) . . ?
C2T3 C2T4 C11T 119.6(9) . . ?
C2T4 C2T5 C2T6 120.0 . . ?
C2T5 C2T6 C2T1 120.0 . . ?
O4T C12T O3T 123.2(10) . . ?
O4T C12T C3T1 126.2(9) . . ?
O3T C12T C3T1 110.6(9) . . ?
C3T2 C3T1 C3T6 120.0 . . ?
C3T2 C3T1 C12T 123.2(6) . . ?
C3T6 C3T1 C12T 116.7(6) . . ?
C3T3 C3T2 C3T1 120.0 . . ?
C3T2 C3T3 C3T4 120.0 . . ?
C3T5 C3T4 C3T3 120.0 . . ?
C3T5 C3T4 C13T 120.2(11) . . ?
C3T3 C3T4 C13T 119.8(11) . . ?
C3T4 C3T5 C3T6 120.0 . . ?
C3T5 C3T6 C3T1 120.0 . . ?
Cl30 C300 Cl31 108.0(12) . . ?
Cl33 C301 Cl32 114(2) . . ?
Cl40 C400 Cl41 108.3(18) . . ?
C501 C500 Cl50 100(3) . . ?
C500 C501 Cl51 114(3) . . ?
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 I2 2.7720(9) . ?
Hg1 I1 2.7746(10) . ?
Hg1 I4 2.8320(10) . ?
Hg1 I4 2.9069(10) 3_576 ?
Cu1 P1 2.229(3) . ?
Cu1 P4 2.237(3) . ?
Cu1 I3 2.5289(16) . ?
Cu1 I1 2.8119(16) 3_576 ?
Cu2 P3 2.235(3) . ?
Cu2 P2 2.243(3) . ?
Cu2 I3 2.5392(16) . ?
Cu2 I2 2.7723(16) . ?
I1 Cu1 2.8119(16) 3_576 ?
I4 Hg1 2.9069(10) 3_576 ?
P1 O1Q 1.633(8) . ?
P1 C3Q1 1.809(6) . ?
P1 C2Q1 1.824(7) . ?
P2 O2Q 1.635(8) . ?
P2 C4Q1 1.805(10) . ?
P2 C5QA 1.805(14) . ?
P2 C5Q1 1.837(11) . ?
P3 O1S 1.637(8) . ?
P3 C2S1 1.812(7) . ?
P3 C3S1 1.819(6) . ?
P4 O2S 1.642(8) . ?
P4 C5S1 1.800(6) . ?
P4 C4S1 1.810(6) . ?
O1Q C1Q 1.384(12) . ?
O2Q C5Q 1.384(12) . ?
O1R C10R 1.353(15) . ?
O1R C1R 1.404(13) . ?
O2R C10R 1.212(15) . ?
O3R C12R 1.332(14) . ?
O3R C5R 1.425(12) . ?
O4R C12R 1.220(15) . ?
O1S C1S 1.390(12) . ?
O2S C5S 1.399(12) . ?
O1T C10T 1.336(14) . ?
O1T C1T 1.418(12) . ?
O2T C10T 1.189(14) . ?
O3T C12T 1.368(12) . ?
O3T C5T 1.411(12) . ?
O4T C12T 1.195(13) . ?
C1Q C2Q 1.389(15) . ?
C1Q C6Q 1.411(15) . ?
C2Q C3Q 1.414(14) . ?
C2Q C7Q 1.521(14) . ?
C3Q C4Q 1.388(15) . ?
C4Q C5Q 1.393(14) . ?
C4Q C7T 1.525(14) . ?
C5Q C6Q 1.375(14) . ?
C7Q C8Q 1.531(14) . ?
C7Q C4R 1.539(15) . ?
C8Q C9Q 1.547(17) . ?
C9Q C1Q1 1.489(17) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C2Q1 C2Q2 1.3900 . ?
C2Q1 C2Q6 1.3900 . ?
C2Q2 C2Q3 1.3900 . ?
C2Q3 C2Q4 1.3900 . ?
C2Q4 C2Q5 1.3900 . ?
C2Q5 C2Q6 1.3900 . ?
C3Q1 C3Q2 1.3900 . ?
C3Q1 C3Q6 1.3900 . ?
C3Q2 C3Q3 1.3900 . ?
C3Q3 C3Q4 1.3900 . ?
C3Q4 C3Q5 1.3900 . ?
C3Q5 C3Q6 1.3900 . ?
C4Q1 C4Q2 1.377(13) . ?
C4Q1 C4Q6 1.392(13) . ?
C4Q2 C4Q3 1.428(16) . ?
C4Q3 C4Q4 1.391(15) . ?
C4Q4 C4Q5 1.377(15) . ?
C4Q5 C4Q6 1.425(16) . ?
C4QB C4QC 1.426(16) . ?
C4QE C4QF 1.441(15) . ?
C5Q1 C5Q6 1.390(13) . ?
C5Q1 C5Q2 1.3900 . ?
C5Q2 C5Q3 1.445(15) . ?
C5Q3 C5Q4 1.403(15) . ?
C5Q4 C5Q5 1.395(15) . ?
C5Q5 C5Q6 1.426(15) . ?
C5QA C5QB 1.383(14) . ?
C5QA C5QF 1.385(14) . ?
C5QB C5QC 1.424(16) . ?
C5QC C5QD 1.389(16) . ?
C5QD C5QE 1.391(15) . ?
C5QE C5QF 1.427(15) . ?
C1R C6R 1.359(16) . ?
C1R C2R 1.394(15) . ?
C2R C3R 1.381(15) . ?
C2R C7R 1.521(15) . ?
C3R C4R 1.401(14) . ?
C4R C5R 1.383(15) . ?
C5R C6R 1.352(16) . ?
C7R C4S 1.514(14) . ?
C7R C8R 1.533(14) . ?
C8R C9R 1.556(16) . ?
C9R C1R1 1.485(14) . ?
C1R1 C1R2 1.3900 . ?
C1R1 C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C10R C2R1 1.515(13) . ?
C2R1 C2R2 1.3900 . ?
C2R1 C2R6 1.3900 . ?
C2R2 C2R3 1.3900 . ?
C2R3 C2R4 1.3900 . ?
C2R4 C2R5 1.3900 . ?
C2R4 C11R 1.514(14) . ?
C2R5 C2R6 1.3900 . ?
C12R C3R1 1.484(14) . ?
C3R1 C3R2 1.3900 . ?
C3R1 C3R6 1.3900 . ?
C3R2 C3R3 1.3900 . ?
C3R3 C3R4 1.3900 . ?
C3R4 C3R5 1.3900 . ?
C3R4 C13R 1.517(17) . ?
C3R5 C3R6 1.3900 . ?
C1S C6S 1.375(14) . ?
C1S C2S 1.381(14) . ?
C2S C3S 1.372(15) . ?
C2S C7S 1.532(14) . ?
C3S C4S 1.406(14) . ?
C4S C5S 1.376(15) . ?
C5S C6S 1.393(15) . ?
C7S C8S 1.544(15) . ?
C7S C2T 1.558(14) . ?
C8S C9S 1.527(15) . ?
C9S C1S1 1.515(13) . ?
C1S1 C1S2 1.3900 . ?
C1S1 C1S6 1.3900 . ?
C1S2 C1S3 1.3900 . ?
C1S3 C1S4 1.3900 . ?
C1S4 C1S5 1.3900 . ?
C1S5 C1S6 1.3900 . ?
C2S1 C2S2 1.3900 . ?
C2S1 C2S6 1.3900 . ?
C2S2 C2S3 1.3900 . ?
C2S3 C2S4 1.3900 . ?
C2S4 C2S5 1.3900 . ?
C2S5 C2S6 1.3900 . ?
C3S1 C3S2 1.3900 . ?
C3S1 C3S6 1.3900 . ?
C3S2 C3S3 1.3900 . ?
C3S3 C3S4 1.3900 . ?
C3S4 C3S5 1.3900 . ?
C3S5 C3S6 1.3900 . ?
C4S1 C4S2 1.3900 . ?
C4S1 C4S6 1.3900 . ?
C4S2 C4S3 1.3900 . ?
C4S3 C4S4 1.3900 . ?
C4S4 C4S5 1.3900 . ?
C4S5 C4S6 1.3900 . ?
C5S1 C5S2 1.3900 . ?
C5S1 C5S6 1.3900 . ?
C5S2 C5S3 1.3900 . ?
C5S3 C5S4 1.3900 . ?
C5S4 C5S5 1.3900 . ?
C5S5 C5S6 1.3900 . ?
C1T C6T 1.365(15) . ?
C1T C2T 1.377(15) . ?
C2T C3T 1.398(14) . ?
C3T C4T 1.387(14) . ?
C4T C5T 1.401(14) . ?
C4T C7T 1.510(13) . ?
C5T C6T 1.409(15) . ?
C7T C8T1 1.544(15) . ?
C8T1 C9T1 1.551(17) . ?
C9T1 C1T1 1.514(17) . ?
C1T1 C1T2 1.388(13) . ?
C1T1 C1T6 1.389(13) . ?
C1T2 C1T3 1.432(15) . ?
C1T3 C1T4 1.394(15) . ?
C1T4 C1T5 1.392(15) . ?
C1T5 C1T6 1.420(15) . ?
C9TA C1TA 1.534(19) . ?
C1TA C1TB 1.375(15) . ?
C1TA C1TF 1.384(15) . ?
C1TB C1TC 1.428(17) . ?
C1TC C1TD 1.388(16) . ?
C1TD C1TE 1.390(16) . ?
C1TE C1TF 1.419(16) . ?
C10T C2T1 1.491(13) . ?
C2T1 C2T2 1.3900 . ?
C2T1 C2T6 1.3900 . ?
C2T2 C2T3 1.3900 . ?
C2T3 C2T4 1.3900 . ?
C2T4 C2T5 1.3900 . ?
C2T4 C11T 1.505(14) . ?
C2T5 C2T6 1.3900 . ?
C12T C3T1 1.468(12) . ?
C3T1 C3T2 1.3900 . ?
C3T1 C3T6 1.3900 . ?
C3T2 C3T3 1.3900 . ?
C3T3 C3T4 1.3900 . ?
C3T4 C3T5 1.3900 . ?
C3T4 C13T 1.583(16) . ?
C3T5 C3T6 1.3900 . ?
C300 Cl30 1.754(17) . ?
C300 Cl31 1.761(17) . ?
C301 Cl33 1.719(19) . ?
C301 Cl32 1.761(19) . ?
C400 Cl40 1.724(19) . ?
C400 Cl41 1.747(19) . ?
Cl51 C501 1.753(19) . ?
Cl50 C500 1.735(18) . ?
C500 C501 1.43(3) . ?
