#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319006.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_4319006
loop_
_publ_author_name
'Vincent J. Catalano'
'Mark A. Malwitz'
'Bruce C. Noll'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Pd(0) and Pt(0) Metallocryptands Encapsulating a Spinning Mercurous Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6553
_journal_page_last               6559
_journal_paper_doi               10.1021/ic020439n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C112.5 H78 B2 Cl1.5 F8 Hg2 N6 P6 Pd2'
_chemical_formula_weight         2540.40
_chemical_name_common            2
_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                 90.979(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5937(18)
_cell_length_b                   29.218(3)
_cell_length_c                   19.122(2)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.733
_cell_measurement_theta_min      2.242
_cell_volume                     9828.3(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω 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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            151998
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4978
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.32
_refine_diff_density_max         4.192
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         22568
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+34.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                17339
_reflns_number_total             22568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020439n_1.cif
_cod_data_source_block           bc454
_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_formula_sum        'C112.50 H78 B2 Cl1.50 F8 Hg2 N6 P6 Pd2'
_cod_database_code               4319006
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 0.438712(14) 0.227521(8) 0.125612(12) 0.02588(7) Uani 1 1 d . . .
Hg2 Hg 0.431870(14) 0.282972(8) 0.013505(12) 0.02708(7) Uani 1 1 d . . .
Pd1 Pd 0.41474(3) 0.321278(15) 0.14351(2) 0.02233(10) Uani 1 1 d . . .
Pd2 Pd 0.42169(2) 0.188139(15) -0.00386(2) 0.02155(10) Uani 1 1 d . . .
P1 P 0.37418(9) 0.29618(5) 0.25237(8) 0.0229(3) Uani 1 1 d . . .
P2 P 0.54855(9) 0.16348(5) 0.01255(8) 0.0236(3) Uani 1 1 d . . .
P3 P 0.53955(9) 0.34942(5) 0.12945(8) 0.0252(3) Uani 1 1 d . . .
P4 P 0.37948(9) 0.21010(5) -0.11550(8) 0.0234(3) Uani 1 1 d . . .
P5 P 0.32310(9) 0.37139(5) 0.09407(8) 0.0264(3) Uani 1 1 d . . .
P6 P 0.33058(9) 0.13890(5) 0.04681(8) 0.0243(3) Uani 1 1 d . . .
N1 N 0.4528(3) 0.21639(16) 0.2465(2) 0.0223(10) Uani 1 1 d . . .
N2 N 0.5305(3) 0.16638(16) 0.1516(3) 0.0236(10) Uani 1 1 d . . .
N3 N 0.5207(3) 0.34697(16) -0.0100(3) 0.0252(10) Uani 1 1 d . . .
N4 N 0.4498(3) 0.29303(17) -0.1075(2) 0.0253(10) Uani 1 1 d . . .
N5 N 0.2288(3) 0.30026(18) 0.0778(3) 0.0286(11) Uani 1 1 d . . .
N6 N 0.2321(3) 0.20775(17) 0.0604(3) 0.0266(11) Uani 1 1 d . . .
B1 B 0.8489(5) 0.1125(3) 0.1399(5) 0.0418(19) Uani 1 1 d . . .
B2 B 0.8406(8) 0.3861(4) 0.9855(8) 0.076(4) Uani 1 1 d . . .
F1 F 0.8302(9) 0.1013(6) 0.2015(7) 0.094(3) Uani 0.50 1 d PU A .
F2 F 0.8445(8) 0.1569(4) 0.1223(8) 0.075(3) Uani 0.50 1 d PU A .
F3 F 0.8047(3) 0.08924(19) 0.0915(3) 0.0720(16) Uani 1 1 d . A .
F4 F 0.9272(7) 0.1035(5) 0.1295(7) 0.083(3) Uani 0.50 1 d PU A .
C1 C 0.4169(3) 0.24352(19) 0.2912(3) 0.0218(11) Uani 1 1 d . . .
C2 C 0.4167(4) 0.2331(2) 0.3623(3) 0.0279(13) Uani 1 1 d . . .
H2A H 0.3902 0.2522 0.3939 0.033 Uiso 1 1 calc R . .
C3 C 0.4553(4) 0.1950(2) 0.3868(3) 0.0318(14) Uani 1 1 d . . .
H3A H 0.4534 0.1870 0.4349 0.038 Uiso 1 1 calc R . .
C4 C 0.4972(3) 0.1682(2) 0.3403(3) 0.0268(12) Uani 1 1 d . . .
C5 C 0.4939(3) 0.1801(2) 0.2700(3) 0.0256(12) Uani 1 1 d . . .
C6 C 0.5387(3) 0.1550(2) 0.2196(3) 0.0256(12) Uani 1 1 d . . .
C7 C 0.5865(4) 0.1197(2) 0.2424(3) 0.0320(14) Uani 1 1 d . . .
C8 C 0.6294(4) 0.0976(2) 0.1914(3) 0.0374(16) Uani 1 1 d . . .
H8A H 0.6641 0.0741 0.2048 0.045 Uiso 1 1 calc R . .
C9 C 0.6216(4) 0.1095(2) 0.1226(4) 0.0375(16) Uani 1 1 d . . .
H9A H 0.6511 0.0946 0.0882 0.045 Uiso 1 1 calc R . .
C10 C 0.5696(3) 0.1440(2) 0.1028(3) 0.0266(12) Uani 1 1 d . . .
C11 C 0.5441(4) 0.1304(2) 0.3621(4) 0.0360(15) Uani 1 1 d . . .
H11A H 0.5446 0.1210 0.4097 0.043 Uiso 1 1 calc R . .
C12 C 0.5881(4) 0.1080(2) 0.3152(3) 0.0361(15) Uani 1 1 d . . .
H12A H 0.6205 0.0840 0.3310 0.043 Uiso 1 1 calc R . .
C13 C 0.5572(3) 0.3704(2) 0.0398(3) 0.0266(12) Uani 1 1 d . . .
C14 C 0.6031(4) 0.4077(3) 0.0221(4) 0.0389(16) Uani 1 1 d . . .
H14A H 0.6291 0.4244 0.0577 0.047 Uiso 1 1 calc R . .
C15 C 0.6105(4) 0.4202(2) -0.0472(4) 0.0400(17) Uani 1 1 d . . .
H15A H 0.6417 0.4454 -0.0593 0.048 Uiso 1 1 calc R . .
C16 C 0.5713(4) 0.3952(2) -0.0999(4) 0.0336(14) Uani 1 1 d . . .
C17 C 0.5275(3) 0.3582(2) -0.0773(3) 0.0268(12) Uani 1 1 d . . .
C18 C 0.4874(3) 0.3304(2) -0.1299(3) 0.0245(12) Uani 1 1 d . . .
C19 C 0.4923(4) 0.3418(2) -0.2012(3) 0.0283(13) Uani 1 1 d . . .
C20 C 0.4541(4) 0.3132(2) -0.2484(3) 0.0310(14) Uani 1 1 d . . .
H20A H 0.4523 0.3208 -0.2967 0.037 Uiso 1 1 calc R . .
C21 C 0.4190(4) 0.2740(2) -0.2253(3) 0.0317(14) Uani 1 1 d . . .
H21A H 0.3955 0.2537 -0.2580 0.038 Uiso 1 1 calc R . .
C22 C 0.4180(3) 0.2639(2) -0.1532(3) 0.0265(12) Uani 1 1 d . . .
C23 C 0.5739(4) 0.4058(2) -0.1735(4) 0.0400(16) Uani 1 1 d . . .
H23A H 0.6042 0.4307 -0.1885 0.048 Uiso 1 1 calc R . .
C24 C 0.5348(4) 0.3813(2) -0.2216(3) 0.0363(15) Uani 1 1 d . . .
H24A H 0.5354 0.3903 -0.2694 0.044 Uiso 1 1 calc R . .
C25 C 0.2266(4) 0.3458(2) 0.0848(3) 0.0288(13) Uani 1 1 d . . .
C26 C 0.1588(4) 0.3710(2) 0.0859(4) 0.0364(15) Uani 1 1 d . . .
H26A H 0.1600 0.4034 0.0903 0.044 Uiso 1 1 calc R . .
C27 C 0.0914(4) 0.3485(2) 0.0805(4) 0.0359(15) Uani 1 1 d . . .
H27A H 0.0450 0.3652 0.0806 0.043 Uiso 1 1 calc R . .
C28 C 0.0900(4) 0.3003(2) 0.0746(3) 0.0312(14) Uani 1 1 d . . .
C29 C 0.1614(3) 0.2781(2) 0.0726(3) 0.0277(13) Uani 1 1 d . . .
C30 C 0.1633(3) 0.2284(2) 0.0650(3) 0.0267(13) Uani 1 1 d . . .
C31 C 0.0935(3) 0.2038(2) 0.0630(3) 0.0317(14) Uani 1 1 d . . .
C32 C 0.0979(4) 0.1559(2) 0.0550(4) 0.0372(15) Uani 1 1 d . . .
H32A H 0.0528 0.1381 0.0536 0.045 Uiso 1 1 calc R . .
C33 C 0.1660(4) 0.1355(2) 0.0494(3) 0.0344(15) Uani 1 1 d . . .
H33A H 0.1689 0.1033 0.0437 0.041 Uiso 1 1 calc R . .
C34 C 0.2332(3) 0.1619(2) 0.0518(3) 0.0269(12) Uani 1 1 d . . .
C35 C 0.0212(4) 0.2743(3) 0.0717(4) 0.0385(16) Uani 1 1 d . . .
H35A H -0.0263 0.2897 0.0733 0.046 Uiso 1 1 calc R . .
C36 C 0.0231(4) 0.2280(3) 0.0666(4) 0.0384(16) Uani 1 1 d . . .
H36A H -0.0233 0.2114 0.0654 0.046 Uiso 1 1 calc R . .
C37 C 0.3917(3) 0.33547(19) 0.3252(3) 0.0247(12) Uani 1 1 d . . .
C38 C 0.4612(4) 0.3582(2) 0.3280(3) 0.0305(13) Uani 1 1 d . . .
H38A H 0.4968 0.3537 0.2918 0.037 Uiso 1 1 calc R . .
C39 C 0.4790(4) 0.3875(2) 0.3827(4) 0.0380(16) Uani 1 1 d . . .
H39A H 0.5266 0.4029 0.3840 0.046 Uiso 1 1 calc R . .
C40 C 0.4275(4) 0.3944(2) 0.4360(4) 0.0422(17) Uani 1 1 d . . .
H40A H 0.4397 0.4145 0.4736 0.051 Uiso 1 1 calc R . .
C41 C 0.3579(4) 0.3719(2) 0.4340(4) 0.0397(16) Uani 1 1 d . . .
H41A H 0.3223 0.3765 0.4701 0.048 Uiso 1 1 calc R . .
C42 C 0.3409(4) 0.3427(2) 0.3792(3) 0.0320(14) Uani 1 1 d . . .
H42A H 0.2934 0.3271 0.3782 0.038 Uiso 1 1 calc R . .
C43 C 0.2729(3) 0.2834(2) 0.2580(3) 0.0243(12) Uani 1 1 d . . .
C44 C 0.2210(4) 0.3194(2) 0.2527(3) 0.0324(14) Uani 1 1 d . . .
H44A H 0.2388 0.3500 0.2512 0.039 Uiso 1 1 calc R . .
C45 C 0.1433(4) 0.3106(3) 0.2497(4) 0.0407(16) Uani 1 1 d . . .
H45A H 0.1081 0.3352 0.2464 0.049 Uiso 1 1 calc R . .
C46 C 0.1173(4) 0.2656(3) 0.2517(4) 0.0466(19) Uani 1 1 d . . .
H46A H 0.0643 0.2595 0.2494 0.056 Uiso 1 1 calc R . .
C47 C 0.1677(4) 0.2303(3) 0.2568(4) 0.0456(19) Uani 1 1 d . . .
H47A H 0.1496 0.1997 0.2583 0.055 Uiso 1 1 calc R . .
C48 C 0.2458(4) 0.2388(2) 0.2599(4) 0.0349(15) Uani 1 1 d . . .
H48A H 0.2805 0.2140 0.2634 0.042 Uiso 1 1 calc R . .
C49 C 0.6277(3) 0.2026(2) -0.0036(3) 0.0250(12) Uani 1 1 d . . .
C50 C 0.7017(4) 0.1935(2) 0.0195(3) 0.0347(15) Uani 1 1 d . . .
H50A H 0.7124 0.1676 0.0481 0.042 Uiso 1 1 calc R . .
C51 C 0.7598(4) 0.2231(3) -0.0002(4) 0.0402(17) Uani 1 1 d . . .
H51A H 0.8106 0.2168 0.0145 0.048 Uiso 1 1 calc R . .
C52 C 0.7449(4) 0.2613(2) -0.0407(4) 0.0414(18) Uani 1 1 d . . .
H52A H 0.7849 0.2816 -0.0527 0.050 Uiso 1 1 calc R . .
C53 C 0.6718(4) 0.2698(2) -0.0635(4) 0.0408(17) Uani 1 1 d . . .
H53A H 0.6615 0.2957 -0.0920 0.049 Uiso 1 1 calc R . .
C54 C 0.6129(4) 0.2408(2) -0.0452(3) 0.0317(14) Uani 1 1 d . . .
H54A H 0.5625 0.2471 -0.0610 0.038 Uiso 1 1 calc R . .
C55 C 0.5771(3) 0.1131(2) -0.0386(3) 0.0261(12) Uani 1 1 d . . .
C56 C 0.6359(4) 0.1145(2) -0.0857(3) 0.0303(13) Uani 1 1 d . . .
H56A H 0.6659 0.1414 -0.0893 0.036 Uiso 1 1 calc R . .
C57 C 0.6515(4) 0.0770(2) -0.1280(4) 0.0381(16) Uani 1 1 d . . .
H57A H 0.6915 0.0786 -0.1606 0.046 Uiso 1 1 calc R . .
C58 C 0.6093(4) 0.0378(2) -0.1226(4) 0.0387(16) Uani 1 1 d . . .
H58A H 0.6204 0.0120 -0.1510 0.046 Uiso 1 1 calc R . .
C59 C 0.5501(4) 0.0359(2) -0.0752(4) 0.0405(17) Uani 1 1 d . . .
H59A H 0.5210 0.0086 -0.0709 0.049 Uiso 1 1 calc R . .
C60 C 0.5337(4) 0.0735(2) -0.0345(4) 0.0346(15) Uani 1 1 d . . .
H60A H 0.4922 0.0724 -0.0034 0.042 Uiso 1 1 calc R . .
C61 C 0.5689(4) 0.3990(2) 0.1825(3) 0.0300(13) Uani 1 1 d . . .
C62 C 0.5230(4) 0.4384(2) 0.1807(4) 0.0404(16) Uani 1 1 d . . .
H62A H 0.4790 0.4393 0.1512 0.048 Uiso 1 1 calc R . .
C63 C 0.5417(5) 0.4758(3) 0.2218(4) 0.0489(19) Uani 1 1 d . . .
H63A H 0.5109 0.5024 0.2197 0.059 Uiso 1 1 calc R . .
C64 C 0.6043(5) 0.4748(3) 0.2655(4) 0.0494(19) Uani 1 1 d . . .
H64A H 0.6166 0.5006 0.2936 0.059 Uiso 1 1 calc R . .
C65 C 0.6493(5) 0.4361(3) 0.2688(4) 0.052(2) Uani 1 1 d . . .
H65A H 0.6923 0.4354 0.2994 0.062 Uiso 1 1 calc R . .
C66 C 0.6317(4) 0.3979(2) 0.2271(4) 0.0396(16) Uani 1 1 d . . .
H66A H 0.6628 0.3713 0.2295 0.047 Uiso 1 1 calc R . .
C67 C 0.6190(3) 0.3101(2) 0.1434(3) 0.0261(12) Uani 1 1 d . . .
C68 C 0.6095(4) 0.2746(2) 0.1913(3) 0.0319(14) Uani 1 1 d . . .
H68A H 0.5624 0.2716 0.2144 0.038 Uiso 1 1 calc R . .
C69 C 0.6674(4) 0.2439(2) 0.2057(4) 0.0389(16) Uani 1 1 d . . .
H69A H 0.6599 0.2198 0.2382 0.047 Uiso 1 1 calc R . .
C70 C 0.7362(4) 0.2483(3) 0.1728(4) 0.0417(17) Uani 1 1 d . . .
H70A H 0.7754 0.2265 0.1809 0.050 Uiso 1 1 calc R . .
C71 C 0.7477(4) 0.2848(3) 0.1277(4) 0.0410(17) Uani 1 1 d . . .
H71A H 0.7960 0.2889 0.1072 0.049 Uiso 1 1 calc R . .
C72 C 0.6892(4) 0.3153(2) 0.1122(3) 0.0341(14) Uani 1 1 d . . .
H72A H 0.6972 0.3396 0.0802 0.041 Uiso 1 1 calc R . .
C73 C 0.3966(3) 0.1703(2) -0.1875(3) 0.0242(12) Uani 1 1 d . . .
C74 C 0.4635(4) 0.1450(2) -0.1858(3) 0.0316(14) Uani 1 1 d . . .
H74A H 0.4986 0.1489 -0.1481 0.038 Uiso 1 1 calc R . .
C75 C 0.4799(4) 0.1139(2) -0.2385(4) 0.0368(15) Uani 1 1 d . . .
H75A H 0.5254 0.0965 -0.2364 0.044 Uiso 1 1 calc R . .
C76 C 0.4296(5) 0.1086(3) -0.2937(4) 0.0464(19) Uani 1 1 d . . .
H76A H 0.4406 0.0877 -0.3302 0.056 Uiso 1 1 calc R . .
C77 C 0.3629(5) 0.1337(3) -0.2962(4) 0.051(2) Uani 1 1 d . . .
H77A H 0.3284 0.1299 -0.3345 0.061 Uiso 1 1 calc R . .
C78 C 0.3461(4) 0.1642(2) -0.2431(4) 0.0403(16) Uani 1 1 d . . .
H78A H 0.2998 0.1810 -0.2449 0.048 Uiso 1 1 calc R . .
C79 C 0.2774(3) 0.2199(2) -0.1214(3) 0.0281(13) Uani 1 1 d . . .
C80 C 0.2280(4) 0.1826(2) -0.1215(4) 0.0364(15) Uani 1 1 d . . .
H80A H 0.2480 0.1525 -0.1249 0.044 Uiso 1 1 calc R . .
C81 C 0.1502(4) 0.1887(3) -0.1168(4) 0.0438(18) Uani 1 1 d . . .
H81A H 0.1171 0.1630 -0.1163 0.053 Uiso 1 1 calc R . .
C82 C 0.1211(4) 0.2330(3) -0.1127(4) 0.0461(19) Uani 1 1 d . . .
H82A H 0.0677 0.2376 -0.1105 0.055 Uiso 1 1 calc R . .
C83 C 0.1689(5) 0.2699(3) -0.1120(4) 0.0481(19) Uani 1 1 d . . .
H83A H 0.1486 0.2999 -0.1077 0.058 Uiso 1 1 calc R . .
C84 C 0.2477(4) 0.2639(2) -0.1174(4) 0.0352(15) Uani 1 1 d . . .
H84A H 0.2805 0.2897 -0.1183 0.042 Uiso 1 1 calc R . .
C85 C 0.3061(4) 0.4241(2) 0.1441(4) 0.0324(14) Uani 1 1 d . . .
C86 C 0.2689(4) 0.4625(2) 0.1166(4) 0.0354(15) Uani 1 1 d . . .
H86A H 0.2527 0.4628 0.0690 0.042 Uiso 1 1 calc R . .
C87 C 0.2555(4) 0.5003(2) 0.1591(4) 0.0436(18) Uani 1 1 d . . .
H87A H 0.2290 0.5260 0.1403 0.052 Uiso 1 1 calc R . .
C88 C 0.2800(4) 0.5011(2) 0.2281(4) 0.0404(16) Uani 1 1 d . . .
H88A H 0.2703 0.5270 0.2566 0.048 Uiso 1 1 calc R . .
C89 C 0.3192(4) 0.4636(2) 0.2553(4) 0.0411(17) Uani 1 1 d . . .
H89A H 0.3365 0.4639 0.3027 0.049 Uiso 1 1 calc R . .
C90 C 0.3329(4) 0.4260(2) 0.2135(4) 0.0360(15) Uani 1 1 d . . .
H90A H 0.3611 0.4009 0.2322 0.043 Uiso 1 1 calc R . .
C91 C 0.3360(4) 0.3944(2) 0.0058(4) 0.0326(14) Uani 1 1 d . . .
C92 C 0.3003(4) 0.3747(2) -0.0520(4) 0.0390(16) Uani 1 1 d . . .
H92A H 0.2658 0.3502 -0.0453 0.047 Uiso 1 1 calc R . .
C93 C 0.3142(5) 0.3904(3) -0.1204(4) 0.0487(19) Uani 1 1 d . . .
H93A H 0.2889 0.3769 -0.1596 0.058 Uiso 1 1 calc R . .
C94 C 0.3651(5) 0.4255(3) -0.1291(4) 0.050(2) Uani 1 1 d . . .
H94A H 0.3762 0.4357 -0.1750 0.060 Uiso 1 1 calc R . .
C95 C 0.4002(5) 0.4461(3) -0.0724(4) 0.0485(19) Uani 1 1 d . . .
H95A H 0.4340 0.4709 -0.0792 0.058 Uiso 1 1 calc R . .
C96 C 0.3861(4) 0.4306(2) -0.0057(4) 0.0392(16) Uani 1 1 d . . .
H96A H 0.4110 0.4447 0.0331 0.047 Uiso 1 1 calc R . .
C97 C 0.3165(3) 0.0845(2) 0.0003(3) 0.0263(12) Uani 1 1 d . . .
C98 C 0.2810(4) 0.0463(2) 0.0290(4) 0.0350(15) Uani 1 1 d . . .
H98A H 0.2657 0.0470 0.0764 0.042 Uiso 1 1 calc R . .
C99 C 0.2678(4) 0.0076(2) -0.0111(4) 0.0384(16) Uani 1 1 d . . .
H99A H 0.2437 -0.0182 0.0091 0.046 Uiso 1 1 calc R . .
C100 C 0.2894(4) 0.0060(2) -0.0805(4) 0.0395(16) Uani 1 1 d . . .
H10A H 0.2785 -0.0203 -0.1082 0.047 Uiso 1 1 calc R . .
C101 C 0.3269(4) 0.0430(2) -0.1090(4) 0.0378(16) Uani 1 1 d . . .
H10B H 0.3431 0.0420 -0.1561 0.045 Uiso 1 1 calc R . .
C102 C 0.3411(4) 0.0820(2) -0.0684(3) 0.0315(14) Uani 1 1 d . . .
H10C H 0.3677 0.1071 -0.0880 0.038 Uiso 1 1 calc R . .
C103 C 0.3432(4) 0.11759(19) 0.1370(3) 0.0264(12) Uani 1 1 d . . .
C104 C 0.2996(4) 0.1328(2) 0.1924(3) 0.0347(15) Uani 1 1 d . . .
H10D H 0.2594 0.1538 0.1838 0.042 Uiso 1 1 calc R . .
C105 C 0.3143(4) 0.1175(2) 0.2603(3) 0.0375(16) Uani 1 1 d . . .
H10E H 0.2843 0.1282 0.2978 0.045 Uiso 1 1 calc R . .
C106 C 0.3721(4) 0.0870(2) 0.2730(4) 0.0393(17) Uani 1 1 d . . .
H10F H 0.3818 0.0766 0.3194 0.047 Uiso 1 1 calc R . .
C107 C 0.4163(4) 0.0712(2) 0.2195(4) 0.0379(16) Uani 1 1 d . . .
H10G H 0.4558 0.0498 0.2286 0.045 Uiso 1 1 calc R . .
C108 C 0.4021(4) 0.0872(2) 0.1511(3) 0.0327(14) Uani 1 1 d . . .
H10H H 0.4333 0.0771 0.1141 0.039 Uiso 1 1 calc R . .
C1S C 0.4333(7) 0.5107(7) 0.510(2) 0.27(2) Uani 1 1 d . . .
C2S C 0.4315(9) 0.5215(5) 0.4260(18) 0.25(2) Uani 1 1 d . . .
C3S C 0.5007(9) 0.5129(4) 0.4350(7) 0.093(4) Uani 1 1 d . . .
F4A F 0.8951(8) 0.0854(4) 0.1787(7) 0.085(3) Uani 0.50 1 d PU A 2
F2A F 0.8874(8) 0.1464(5) 0.1080(7) 0.077(3) Uani 0.50 1 d PU A 2
F1A F 0.8037(7) 0.1354(5) 0.1935(7) 0.079(3) Uani 0.50 1 d PU A 2
C4S C 0.7165(18) -0.0245(9) -0.6286(14) 0.112(10) Uani 0.50 1 d P B 2
C5S C 0.6995(18) 0.0178(16) -0.5640(12) 0.19(2) Uani 0.50 1 d P B 2
Cl2S Cl 0.6544(5) 0.03914(17) -0.5457(3) 0.098(3) Uani 0.50 1 d P B 2
Cl1S Cl 0.6871(6) -0.0003(2) -0.7100(3) 0.132(4) Uani 0.50 1 d P B 2
Cl3S Cl 0.5437(4) 0.0189(2) -0.3854(5) 0.108(2) Uani 0.50 1 d P C 2
C6S C 0.498(3) -0.0083(9) -0.463(7) 0.52(8) Uani 0.50 1 d P . 2
F5 F 0.7944(5) 0.3997(3) 1.0358(4) 0.134(3) Uani 1 1 d . . .
F6 F 0.8682(5) 0.3446(4) 1.0214(4) 0.135(3) Uani 1 1 d . . .
F7 F 0.8076(6) 0.3685(4) 0.9301(4) 0.156(4) Uani 1 1 d . . .
F8 F 0.9192(11) 0.3946(7) 0.9989(9) 0.130(6) Uani 0.50 1 d PU . .
F8A F 0.8761(12) 0.4168(6) 0.9529(8) 0.132(6) Uani 0.50 1 d PU . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'
N N 0.0061 0.0033 '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
N1 Hg1 N2 68.95(17) . . ?
N1 Hg1 Hg2 150.79(11) . . ?
N2 Hg1 Hg2 128.37(11) . . ?
N1 Hg1 Pd2 147.20(12) . . ?
N2 Hg1 Pd2 86.48(11) . . ?
Hg2 Hg1 Pd2 61.975(13) . . ?
N1 Hg1 Pd1 91.66(12) . . ?
N2 Hg1 Pd1 142.13(11) . . ?
Hg2 Hg1 Pd1 60.124(12) . . ?
Pd2 Hg1 Pd1 120.512(15) . . ?
N4 Hg2 N3 68.51(17) . . ?
N4 Hg2 Hg1 148.48(12) . . ?
N3 Hg2 Hg1 125.34(12) . . ?
N4 Hg2 Pd1 148.79(12) . . ?
N3 Hg2 Pd1 86.34(12) . . ?
Hg1 Hg2 Pd1 61.842(13) . . ?
N4 Hg2 Pd2 90.93(12) . . ?
N3 Hg2 Pd2 139.82(11) . . ?
Hg1 Hg2 Pd2 59.957(12) . . ?
Pd1 Hg2 Pd2 120.222(15) . . ?
P1 Pd1 P5 109.58(6) . . ?
P1 Pd1 P3 120.67(6) . . ?
P5 Pd1 P3 111.57(6) . . ?
P1 Pd1 Hg2 136.06(4) . . ?
P5 Pd1 Hg2 88.57(4) . . ?
P3 Pd1 Hg2 85.54(4) . . ?
P1 Pd1 Hg1 81.38(4) . . ?
P5 Pd1 Hg1 131.45(4) . . ?
P3 Pd1 Hg1 100.64(4) . . ?
Hg2 Pd1 Hg1 58.035(11) . . ?
P4 Pd2 P2 119.33(6) . . ?
P4 Pd2 P6 109.45(6) . . ?
P2 Pd2 P6 113.85(6) . . ?
P4 Pd2 Hg1 137.51(4) . . ?
P2 Pd2 Hg1 85.39(4) . . ?
P6 Pd2 Hg1 87.13(4) . . ?
P4 Pd2 Hg2 81.68(4) . . ?
P2 Pd2 Hg2 103.19(4) . . ?
P6 Pd2 Hg2 126.49(4) . . ?
Hg1 Pd2 Hg2 58.068(11) . . ?
C43 P1 C37 103.7(3) . . ?
C43 P1 C1 101.2(3) . . ?
C37 P1 C1 98.8(3) . . ?
C43 P1 Pd1 115.5(2) . . ?
C37 P1 Pd1 115.6(2) . . ?
C1 P1 Pd1 119.27(19) . . ?
C49 P2 C55 101.2(3) . . ?
C49 P2 C10 102.1(3) . . ?
C55 P2 C10 101.4(3) . . ?
C49 P2 Pd2 120.5(2) . . ?
C55 P2 Pd2 116.1(2) . . ?
C10 P2 Pd2 113.1(2) . . ?
C67 P3 C61 102.0(3) . . ?
C67 P3 C13 101.7(3) . . ?
C61 P3 C13 101.6(3) . . ?
C67 P3 Pd1 118.4(2) . . ?
C61 P3 Pd1 117.7(2) . . ?
C13 P3 Pd1 113.0(2) . . ?
C79 P4 C73 103.2(3) . . ?
C79 P4 C22 102.1(3) . . ?
C73 P4 C22 100.4(3) . . ?
C79 P4 Pd2 113.4(2) . . ?
C73 P4 Pd2 117.3(2) . . ?
C22 P4 Pd2 118.2(2) . . ?
C91 P5 C85 101.3(3) . . ?
C91 P5 C25 100.7(3) . . ?
C85 P5 C25 103.3(3) . . ?
C91 P5 Pd1 120.0(2) . . ?
C85 P5 Pd1 115.3(2) . . ?
C25 P5 Pd1 113.9(2) . . ?
C97 P6 C103 100.0(3) . . ?
C97 P6 C34 102.9(3) . . ?
C103 P6 C34 99.9(3) . . ?
C97 P6 Pd2 114.4(2) . . ?
C103 P6 Pd2 121.0(2) . . ?
C34 P6 Pd2 115.8(2) . . ?
C1 N1 C5 120.5(5) . . ?
C1 N1 Hg1 120.4(4) . . ?
C5 N1 Hg1 118.9(4) . . ?
C10 N2 C6 120.3(5) . . ?
C10 N2 Hg1 124.0(4) . . ?
C6 N2 Hg1 115.7(4) . . ?
C13 N3 C17 120.9(5) . . ?
C13 N3 Hg2 123.8(4) . . ?
C17 N3 Hg2 115.3(4) . . ?
C22 N4 C18 120.7(5) . . ?
C22 N4 Hg2 120.0(4) . . ?
C18 N4 Hg2 119.1(4) . . ?
C25 N5 C29 117.2(5) . . ?
C34 N6 C30 117.5(5) . . ?
F1 B1 F2A 138.2(11) . . ?
F1 B1 F4A 60.1(10) . . ?
F2A B1 F4A 112.2(11) . . ?
F1 B1 F2 117.7(13) . . ?
F2A B1 F2 37.4(7) . . ?
F4A B1 F2 137.5(11) . . ?
F1 B1 F3 110.1(9) . . ?
F2A B1 F3 109.9(8) . . ?
F4A B1 F3 114.2(9) . . ?
F2 B1 F3 106.1(8) . . ?
F1 B1 F4 110.4(11) . . ?
F2A B1 F4 65.0(10) . . ?
F4A B1 F4 52.5(8) . . ?
F2 B1 F4 101.3(10) . . ?
F3 B1 F4 110.7(9) . . ?
F1 B1 F1A 47.1(9) . . ?
F2A B1 F1A 105.2(10) . . ?
F4A B1 F1A 102.2(10) . . ?
F2 B1 F1A 72.8(10) . . ?
F3 B1 F1A 112.8(8) . . ?
F4 B1 F1A 136.0(9) . . ?
F8A B2 F7 95.5(14) . . ?
F8A B2 F5 117.2(13) . . ?
F7 B2 F5 115.9(13) . . ?
F8A B2 F8 58.6(12) . . ?
F7 B2 F8 129.1(13) . . ?
F5 B2 F8 114.9(14) . . ?
F8A B2 F6 130.8(17) . . ?
F7 B2 F6 101.1(9) . . ?
F5 B2 F6 96.3(10) . . ?
F8 B2 F6 75.4(13) . . ?
F1A F1 B1 76.0(12) . . ?
F1A F1 F4A 129.7(17) . . ?
B1 F1 F4A 62.9(10) . . ?
F2A F2 B1 71.8(14) . . ?
F2A F2 F1A 120.9(18) . . ?
B1 F2 F1A 57.1(8) . . ?
F4A F4 B1 60.8(9) . . ?
F4A F4 F2A 110.7(12) . . ?
B1 F4 F2A 55.3(7) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 P1 115.3(4) . . ?
C2 C1 P1 124.2(4) . . ?
C3 C2 C1 119.8(6) . . ?
C2 C3 C4 119.8(6) . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 C11 119.3(6) . . ?
C3 C4 C11 123.4(6) . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 117.8(5) . . ?
C4 C5 C6 120.0(5) . . ?
N2 C6 C7 122.5(5) . . ?
N2 C6 C5 117.8(5) . . ?
C7 C6 C5 119.7(5) . . ?
C6 C7 C8 116.9(6) . . ?
C6 C7 C12 118.8(6) . . ?
C8 C7 C12 124.3(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 119.7(6) . . ?
N2 C10 C9 120.1(5) . . ?
N2 C10 P2 113.7(4) . . ?
C9 C10 P2 126.2(5) . . ?
C12 C11 C4 120.6(6) . . ?
C11 C12 C7 121.5(6) . . ?
N3 C13 C14 120.0(6) . . ?
N3 C13 P3 114.0(4) . . ?
C14 C13 P3 126.0(5) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 119.5(6) . . ?
C17 C16 C15 116.3(6) . . ?
C17 C16 C23 119.5(6) . . ?
C15 C16 C23 124.2(6) . . ?
N3 C17 C16 123.1(6) . . ?
N3 C17 C18 118.3(5) . . ?
C16 C17 C18 118.6(5) . . ?
N4 C18 C19 122.5(6) . . ?
N4 C18 C17 117.7(5) . . ?
C19 C18 C17 119.7(5) . . ?
C20 C19 C18 116.6(6) . . ?
C20 C19 C24 123.7(6) . . ?
C18 C19 C24 119.7(6) . . ?
C21 C20 C19 120.3(6) . . ?
C20 C21 C22 120.0(6) . . ?
N4 C22 C21 119.6(6) . . ?
N4 C22 P4 115.9(4) . . ?
C21 C22 P4 124.4(5) . . ?
C24 C23 C16 122.0(6) . . ?
C23 C24 C19 120.3(6) . . ?
N5 C25 C26 123.4(6) . . ?
N5 C25 P5 112.4(5) . . ?
C26 C25 P5 124.2(5) . . ?
C27 C26 C25 119.1(6) . . ?
C26 C27 C28 120.1(6) . . ?
C27 C28 C29 116.5(6) . . ?
C27 C28 C35 123.1(6) . . ?
C29 C28 C35 120.4(6) . . ?
N5 C29 C28 123.7(6) . . ?
N5 C29 C30 117.6(5) . . ?
C28 C29 C30 118.7(6) . . ?
N6 C30 C31 123.1(6) . . ?
N6 C30 C29 118.0(5) . . ?
C31 C30 C29 118.9(6) . . ?
C32 C31 C30 117.0(6) . . ?
C32 C31 C36 123.1(6) . . ?
C30 C31 C36 119.8(6) . . ?
C33 C32 C31 120.0(6) . . ?
C32 C33 C34 120.1(6) . . ?
N6 C34 C33 122.2(6) . . ?
N6 C34 P6 112.5(4) . . ?
C33 C34 P6 125.3(5) . . ?
C36 C35 C28 120.8(6) . . ?
C35 C36 C31 121.3(6) . . ?
C38 C37 C42 118.3(6) . . ?
C38 C37 P1 117.8(4) . . ?
C42 C37 P1 123.8(5) . . ?
C39 C38 C37 120.8(6) . . ?
C38 C39 C40 120.2(6) . . ?
C41 C40 C39 119.7(6) . . ?
C42 C41 C40 119.6(6) . . ?
C41 C42 C37 121.5(6) . . ?
C48 C43 C44 118.9(6) . . ?
C48 C43 P1 122.1(5) . . ?
C44 C43 P1 118.6(5) . . ?
C45 C44 C43 120.4(6) . . ?
C44 C45 C46 119.7(7) . . ?
C47 C46 C45 120.3(7) . . ?
C46 C47 C48 120.4(7) . . ?
C43 C48 C47 120.4(7) . . ?
C50 C49 C54 119.9(6) . . ?
C50 C49 P2 122.4(5) . . ?
C54 C49 P2 117.5(4) . . ?
C49 C50 C51 118.7(7) . . ?
C52 C51 C50 121.3(7) . . ?
C53 C52 C51 119.4(6) . . ?
C52 C53 C54 120.7(7) . . ?
C53 C54 C49 120.0(6) . . ?
C56 C55 C60 118.7(6) . . ?
C56 C55 P2 122.4(5) . . ?
C60 C55 P2 118.6(5) . . ?
C55 C56 C57 120.7(6) . . ?
C58 C57 C56 120.2(6) . . ?
C57 C58 C59 119.6(6) . . ?
C60 C59 C58 120.0(7) . . ?
C59 C60 C55 120.7(6) . . ?
C66 C61 C62 119.2(6) . . ?
C66 C61 P3 122.4(5) . . ?
C62 C61 P3 118.3(5) . . ?
C63 C62 C61 120.0(7) . . ?
C64 C63 C62 120.8(8) . . ?
C63 C64 C65 119.9(7) . . ?
C64 C65 C66 120.4(8) . . ?
C61 C66 C65 119.7(7) . . ?
C72 C67 C68 118.7(6) . . ?
C72 C67 P3 123.6(5) . . ?
C68 C67 P3 117.6(5) . . ?
C69 C68 C67 121.2(6) . . ?
C70 C69 C68 119.8(7) . . ?
C69 C70 C71 119.6(7) . . ?
C70 C71 C72 120.7(7) . . ?
C67 C72 C71 120.0(7) . . ?
C78 C73 C74 118.7(6) . . ?
C78 C73 P4 123.1(5) . . ?
C74 C73 P4 118.1(5) . . ?
C73 C74 C75 121.2(6) . . ?
C76 C75 C74 119.4(7) . . ?
C75 C76 C77 120.1(7) . . ?
C76 C77 C78 120.5(7) . . ?
C73 C78 C77 120.1(7) . . ?
C84 C79 C80 119.1(6) . . ?
C84 C79 P4 120.9(5) . . ?
C80 C79 P4 119.6(5) . . ?
C81 C80 C79 121.2(7) . . ?
C80 C81 C82 119.2(7) . . ?
C83 C82 C81 120.3(7) . . ?
C82 C83 C84 120.6(7) . . ?
C79 C84 C83 119.6(7) . . ?
C86 C85 C90 118.1(6) . . ?
C86 C85 P5 123.8(5) . . ?
C90 C85 P5 118.0(5) . . ?
C87 C86 C85 120.1(7) . . ?
C88 C87 C86 121.1(7) . . ?
C87 C88 C89 119.4(7) . . ?
C90 C89 C88 119.9(7) . . ?
C89 C90 C85 121.3(7) . . ?
C92 C91 C96 117.8(6) . . ?
C92 C91 P5 121.4(5) . . ?
C96 C91 P5 120.6(5) . . ?
C91 C92 C93 121.5(7) . . ?
C94 C93 C92 118.5(8) . . ?
C93 C94 C95 121.0(7) . . ?
C94 C95 C96 119.9(8) . . ?
C95 C96 C91 121.2(7) . . ?
C102 C97 C98 118.6(6) . . ?
C102 C97 P6 117.4(5) . . ?
C98 C97 P6 124.0(5) . . ?
C99 C98 C97 120.5(6) . . ?
C100 C99 C98 120.8(6) . . ?
C99 C100 C101 119.3(6) . . ?
C100 C101 C102 120.1(6) . . ?
C97 C102 C101 120.7(6) . . ?
C108 C103 C104 118.4(6) . . ?
C108 C103 P6 118.4(5) . . ?
C104 C103 P6 123.1(5) . . ?
C103 C104 C105 120.8(7) . . ?
C106 C105 C104 119.9(7) . . ?
C105 C106 C107 120.9(7) . . ?
C106 C107 C108 119.1(7) . . ?
C103 C108 C107 120.9(6) . . ?
C3S C1S C2S 133.5(16) 3_666 . ?
C3S C2S C1S 80(2) . . ?
C2S C3S C1S 144.9(19) . 3_666 ?
F4 F4A F1 121.1(13) . . ?
F4 F4A B1 66.7(9) . . ?
F1 F4A B1 57.1(8) . . ?
F2 F2A B1 70.8(14) . . ?
F2 F2A F4 128.4(19) . . ?
B1 F2A F4 59.7(9) . . ?
F1 F1A B1 57.0(10) . . ?
F1 F1A F2 105.3(13) . . ?
B1 F1A F2 50.1(7) . . ?
C5S C4S Cl1S 106.3(15) . . ?
Cl2S C5S C4S 140.0(19) . . ?
Cl3S C6S C6S 126(4) . 3_654 ?
B2 F6 F8 51.1(9) . . ?
F8A F8 B2 54.6(12) . . ?
F8A F8 F6 106.2(15) . . ?
B2 F8 F6 53.5(9) . . ?
B2 F8A F8 66.8(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.344(5) . ?
Hg1 N2 2.453(5) . ?
Hg1 Hg2 2.6881(4) . ?
Hg1 Pd2 2.7419(5) . ?
Hg1 Pd1 2.7936(6) . ?
Hg2 N4 2.360(5) . ?
Hg2 N3 2.483(5) . ?
Hg2 Pd1 2.7475(5) . ?
Hg2 Pd2 2.7960(6) . ?
Pd1 P1 2.3304(15) . ?
Pd1 P5 2.3633(17) . ?
Pd1 P3 2.3644(16) . ?
Pd2 P4 2.3379(16) . ?
Pd2 P2 2.3611(16) . ?
Pd2 P6 2.3730(16) . ?
P1 C43 1.825(6) . ?
P1 C37 1.827(6) . ?
P1 C1 1.862(6) . ?
P2 C49 1.833(6) . ?
P2 C55 1.843(6) . ?
P2 C10 1.849(6) . ?
P3 C67 1.825(6) . ?
P3 C61 1.837(6) . ?
P3 C13 1.852(6) . ?
P4 C79 1.819(6) . ?
P4 C73 1.831(6) . ?
P4 C22 1.862(6) . ?
P5 C91 1.835(7) . ?
P5 C85 1.840(7) . ?
P5 C25 1.861(6) . ?
P6 C97 1.837(6) . ?
P6 C103 1.843(6) . ?
P6 C34 1.844(6) . ?
N1 C1 1.333(7) . ?
N1 C5 1.355(8) . ?
N2 C10 1.339(7) . ?
N2 C6 1.347(8) . ?
N3 C13 1.329(8) . ?
N3 C17 1.336(7) . ?
N4 C22 1.335(8) . ?
N4 C18 1.350(7) . ?
N5 C25 1.338(8) . ?
N5 C29 1.353(8) . ?
N6 C34 1.350(8) . ?
N6 C30 1.357(8) . ?
B1 F1 1.272(15) . ?
B1 F2A 1.352(15) . ?
B1 F4A 1.348(14) . ?
B1 F2 1.343(15) . ?
B1 F3 1.377(10) . ?
B1 F4 1.420(15) . ?
B1 F1A 1.471(15) . ?
B2 F8A 1.264(18) . ?
B2 F7 1.304(16) . ?
B2 F5 1.330(13) . ?
B2 F8 1.42(2) . ?
B2 F6 1.472(17) . ?
F1 F1A 1.110(18) . ?
F1 F4A 1.313(19) . ?
F2 F2A 0.864(16) . ?
F2 F1A 1.67(2) . ?
F4 F4A 1.226(17) . ?
F4 F2A 1.49(2) . ?
C1 C2 1.393(8) . ?
C2 C3 1.382(9) . ?
C3 C4 1.404(9) . ?
C4 C5 1.389(8) . ?
C4 C11 1.435(9) . ?
C5 C6 1.454(8) . ?
C6 C7 1.396(8) . ?
C7 C8 1.401(9) . ?
C7 C12 1.433(9) . ?
C8 C9 1.366(9) . ?
C9 C10 1.408(8) . ?
C11 C12 1.364(9) . ?
C13 C14 1.401(9) . ?
C14 C15 1.382(9) . ?
C15 C16 1.415(10) . ?
C16 C17 1.400(9) . ?
C16 C23 1.443(9) . ?
C17 C18 1.465(8) . ?
C18 C19 1.409(8) . ?
C19 C20 1.394(9) . ?
C19 C24 1.433(9) . ?
C20 C21 1.380(9) . ?
C21 C22 1.411(9) . ?
C23 C24 1.344(10) . ?
C25 C26 1.402(9) . ?
C26 C27 1.359(10) . ?
C27 C28 1.414(10) . ?
C28 C29 1.416(9) . ?
C28 C35 1.428(10) . ?
C29 C30 1.460(8) . ?
C30 C31 1.423(9) . ?
C31 C32 1.409(10) . ?
C31 C36 1.429(9) . ?
C32 C33 1.345(10) . ?
C33 C34 1.411(8) . ?
C35 C36 1.357(10) . ?
C37 C38 1.392(9) . ?
C37 C42 1.394(8) . ?
C38 C39 1.384(9) . ?
C39 C40 1.391(10) . ?
C40 C41 1.391(11) . ?
C41 C42 1.381(9) . ?
C43 C48 1.388(8) . ?
C43 C44 1.397(9) . ?
C44 C45 1.391(9) . ?
C45 C46 1.392(11) . ?
C46 C47 1.364(11) . ?
C47 C48 1.396(10) . ?
C49 C50 1.393(9) . ?
C49 C54 1.393(9) . ?
C50 C51 1.395(10) . ?
C51 C52 1.383(11) . ?
C52 C53 1.373(11) . ?
C53 C54 1.387(9) . ?
C55 C56 1.383(8) . ?
C55 C60 1.389(9) . ?
C56 C57 1.392(9) . ?
C57 C58 1.369(10) . ?
C58 C59 1.395(10) . ?
C59 C60 1.381(9) . ?
C61 C66 1.384(10) . ?
C61 C62 1.407(10) . ?
C62 C63 1.383(10) . ?
C63 C64 1.372(12) . ?
C64 C65 1.379(12) . ?
C65 C66 1.405(10) . ?
C67 C72 1.389(9) . ?
C67 C68 1.395(9) . ?
C68 C69 1.384(10) . ?
C69 C70 1.380(10) . ?
C70 C71 1.388(11) . ?
C71 C72 1.389(10) . ?
C73 C78 1.386(9) . ?
C73 C74 1.389(9) . ?
C74 C75 1.390(9) . ?
C75 C76 1.374(10) . ?
C76 C77 1.382(11) . ?
C77 C78 1.387(10) . ?
C79 C84 1.391(9) . ?
C79 C80 1.393(9) . ?
C80 C81 1.384(10) . ?
C81 C82 1.395(11) . ?
C82 C83 1.368(11) . ?
C83 C84 1.402(10) . ?
C85 C86 1.396(9) . ?
C85 C90 1.402(10) . ?
C86 C87 1.394(9) . ?
C87 C88 1.381(11) . ?
C88 C89 1.389(10) . ?
C89 C90 1.384(9) . ?
C91 C92 1.384(10) . ?
C91 C96 1.398(10) . ?
C92 C93 1.411(10) . ?
C93 C94 1.373(12) . ?
C94 C95 1.378(12) . ?
C95 C96 1.379(10) . ?
C97 C102 1.392(9) . ?
C97 C98 1.394(9) . ?
C98 C99 1.385(9) . ?
C99 C100 1.387(10) . ?
C100 C101 1.385(10) . ?
C101 C102 1.398(9) . ?
C103 C108 1.388(9) . ?
C103 C104 1.391(9) . ?
C104 C105 1.393(9) . ?
C105 C106 1.371(11) . ?
C106 C107 1.375(10) . ?
C107 C108 1.408(9) . ?
C1S C3S 1.70(3) 3_666 ?
C1S C2S 1.63(5) . ?
C2S C3S 1.25(3) . ?
C3S C1S 1.70(3) 3_666 ?
C4S C5S 1.78(5) . ?
C4S Cl1S 1.78(2) . ?
C5S Cl2S 1.07(5) . ?
Cl3S C6S 1.86(13) . ?
C6S C6S 1.5(2) 3_654 ?
F6 F8 1.77(2) . ?
F8 F8A 1.32(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Hg1 Hg2 N4 152.9(3) . . . . ?
N2 Hg1 Hg2 N4 34.4(3) . . . . ?
Pd2 Hg1 Hg2 N4 -24.9(2) . . . . ?
Pd1 Hg1 Hg2 N4 169.4(2) . . . . ?
N1 Hg1 Hg2 N3 45.6(3) . . . . ?
N2 Hg1 Hg2 N3 -72.9(2) . . . . ?
Pd2 Hg1 Hg2 N3 -132.21(14) . . . . ?
Pd1 Hg1 Hg2 N3 62.07(14) . . . . ?
N1 Hg1 Hg2 Pd1 -16.4(2) . . . . ?
N2 Hg1 Hg2 Pd1 -134.94(14) . . . . ?
Pd2 Hg1 Hg2 Pd1 165.719(17) . . . . ?
N1 Hg1 Hg2 Pd2 177.8(2) . . . . ?
N2 Hg1 Hg2 Pd2 59.34(14) . . . . ?
Pd1 Hg1 Hg2 Pd2 -165.719(17) . . . . ?
N4 Hg2 Pd1 P1 165.2(2) . . . . ?
N3 Hg2 Pd1 P1 -159.32(13) . . . . ?
Hg1 Hg2 Pd1 P1 -25.55(6) . . . . ?
Pd2 Hg2 Pd1 P1 -11.24(7) . . . . ?
N4 Hg2 Pd1 P5 48.0(2) . . . . ?
N3 Hg2 Pd1 P5 83.47(12) . . . . ?
Hg1 Hg2 Pd1 P5 -142.76(4) . . . . ?
Pd2 Hg2 Pd1 P5 -128.45(4) . . . . ?
N4 Hg2 Pd1 P3 -63.8(2) . . . . ?
N3 Hg2 Pd1 P3 -28.29(12) . . . . ?
Hg1 Hg2 Pd1 P3 105.48(4) . . . . ?
Pd2 Hg2 Pd1 P3 119.78(4) . . . . ?
N4 Hg2 Pd1 Hg1 -169.3(2) . . . . ?
N3 Hg2 Pd1 Hg1 -133.77(12) . . . . ?
Pd2 Hg2 Pd1 Hg1 14.307(17) . . . . ?
N1 Hg1 Pd1 P1 -25.56(12) . . . . ?
N2 Hg1 Pd1 P1 -82.32(19) . . . . ?
Hg2 Hg1 Pd1 P1 162.38(4) . . . . ?
Pd2 Hg1 Pd1 P1 147.74(4) . . . . ?
N1 Hg1 Pd1 P5 -134.12(13) . . . . ?
N2 Hg1 Pd1 P5 169.12(19) . . . . ?
Hg2 Hg1 Pd1 P5 53.82(6) . . . . ?
Pd2 Hg1 Pd1 P5 39.18(6) . . . . ?
N1 Hg1 Pd1 P3 94.21(12) . . . . ?
N2 Hg1 Pd1 P3 37.44(19) . . . . ?
Hg2 Hg1 Pd1 P3 -77.86(4) . . . . ?
Pd2 Hg1 Pd1 P3 -92.50(4) . . . . ?
N1 Hg1 Pd1 Hg2 172.06(12) . . . . ?
N2 Hg1 Pd1 Hg2 115.30(18) . . . . ?
Pd2 Hg1 Pd1 Hg2 -14.640(17) . . . . ?
N1 Hg1 Pd2 P4 160.8(2) . . . . ?
N2 Hg1 Pd2 P4 -158.59(13) . . . . ?
Hg2 Hg1 Pd2 P4 -21.10(6) . . . . ?
Pd1 Hg1 Pd2 P4 -6.73(7) . . . . ?
N1 Hg1 Pd2 P2 -69.4(2) . . . . ?
N2 Hg1 Pd2 P2 -28.83(12) . . . . ?
Hg2 Hg1 Pd2 P2 108.66(4) . . . . ?
Pd1 Hg1 Pd2 P2 123.04(4) . . . . ?
N1 Hg1 Pd2 P6 44.8(2) . . . . ?
N2 Hg1 Pd2 P6 85.38(12) . . . . ?
Hg2 Hg1 Pd2 P6 -137.12(4) . . . . ?
Pd1 Hg1 Pd2 P6 -122.75(4) . . . . ?
N1 Hg1 Pd2 Hg2 -178.1(2) . . . . ?
N2 Hg1 Pd2 Hg2 -137.49(11) . . . . ?
Pd1 Hg1 Pd2 Hg2 14.375(17) . . . . ?
N4 Hg2 Pd2 P4 -26.96(13) . . . . ?
N3 Hg2 Pd2 P4 -83.69(18) . . . . ?
Hg1 Hg2 Pd2 P4 165.77(4) . . . . ?
Pd1 Hg2 Pd2 P4 151.19(4) . . . . ?
N4 Hg2 Pd2 P2 91.35(13) . . . . ?
N3 Hg2 Pd2 P2 34.62(19) . . . . ?
Hg1 Hg2 Pd2 P2 -75.92(4) . . . . ?
Pd1 Hg2 Pd2 P2 -90.50(4) . . . . ?
N4 Hg2 Pd2 P6 -135.03(13) . . . . ?
N3 Hg2 Pd2 P6 168.24(19) . . . . ?
Hg1 Hg2 Pd2 P6 57.70(5) . . . . ?
Pd1 Hg2 Pd2 P6 43.12(6) . . . . ?
N4 Hg2 Pd2 Hg1 167.27(12) . . . . ?
N3 Hg2 Pd2 Hg1 110.54(18) . . . . ?
Pd1 Hg2 Pd2 Hg1 -14.578(17) . . . . ?
P5 Pd1 P1 C43 39.8(2) . . . . ?
P3 Pd1 P1 C43 171.4(2) . . . . ?
Hg2 Pd1 P1 C43 -69.6(2) . . . . ?
Hg1 Pd1 P1 C43 -91.3(2) . . . . ?
P5 Pd1 P1 C37 -81.6(2) . . . . ?
P3 Pd1 P1 C37 50.1(2) . . . . ?
Hg2 Pd1 P1 C37 169.1(2) . . . . ?
Hg1 Pd1 P1 C37 147.4(2) . . . . ?
P5 Pd1 P1 C1 160.8(2) . . . . ?
P3 Pd1 P1 C1 -67.6(2) . . . . ?
Hg2 Pd1 P1 C1 51.4(2) . . . . ?
Hg1 Pd1 P1 C1 29.7(2) . . . . ?
P4 Pd2 P2 C49 62.9(2) . . . . ?
P6 Pd2 P2 C49 -165.4(2) . . . . ?
Hg1 Pd2 P2 C49 -80.6(2) . . . . ?
Hg2 Pd2 P2 C49 -24.9(2) . . . . ?
P4 Pd2 P2 C55 -59.7(2) . . . . ?
P6 Pd2 P2 C55 72.1(2) . . . . ?
Hg1 Pd2 P2 C55 156.9(2) . . . . ?
Hg2 Pd2 P2 C55 -147.4(2) . . . . ?
P4 Pd2 P2 C10 -176.2(2) . . . . ?
P6 Pd2 P2 C10 -44.5(2) . . . . ?
Hg1 Pd2 P2 C10 40.3(2) . . . . ?
Hg2 Pd2 P2 C10 96.0(2) . . . . ?
P1 Pd1 P3 C67 64.5(2) . . . . ?
P5 Pd1 P3 C67 -164.7(2) . . . . ?
Hg2 Pd1 P3 C67 -78.0(2) . . . . ?
Hg1 Pd1 P3 C67 -21.7(2) . . . . ?
P1 Pd1 P3 C61 -58.8(3) . . . . ?
P5 Pd1 P3 C61 72.0(3) . . . . ?
Hg2 Pd1 P3 C61 158.7(2) . . . . ?
Hg1 Pd1 P3 C61 -145.0(2) . . . . ?
P1 Pd1 P3 C13 -176.8(2) . . . . ?
P5 Pd1 P3 C13 -46.0(2) . . . . ?
Hg2 Pd1 P3 C13 40.7(2) . . . . ?
Hg1 Pd1 P3 C13 97.0(2) . . . . ?
P2 Pd2 P4 C79 171.3(2) . . . . ?
P6 Pd2 P4 C79 37.7(2) . . . . ?
Hg1 Pd2 P4 C79 -70.2(2) . . . . ?
Hg2 Pd2 P4 C79 -88.2(2) . . . . ?
P2 Pd2 P4 C73 51.2(2) . . . . ?
P6 Pd2 P4 C73 -82.5(2) . . . . ?
Hg1 Pd2 P4 C73 169.7(2) . . . . ?
Hg2 Pd2 P4 C73 151.7(2) . . . . ?
P2 Pd2 P4 C22 -69.2(2) . . . . ?
P6 Pd2 P4 C22 157.1(2) . . . . ?
Hg1 Pd2 P4 C22 49.2(2) . . . . ?
Hg2 Pd2 P4 C22 31.3(2) . . . . ?
P1 Pd1 P5 C91 -176.4(3) . . . . ?
P3 Pd1 P5 C91 47.4(3) . . . . ?
Hg2 Pd1 P5 C91 -37.3(3) . . . . ?
Hg1 Pd1 P5 C91 -80.5(3) . . . . ?
P1 Pd1 P5 C85 62.1(2) . . . . ?
P3 Pd1 P5 C85 -74.2(2) . . . . ?
Hg2 Pd1 P5 C85 -158.8(2) . . . . ?
Hg1 Pd1 P5 C85 157.9(2) . . . . ?
P1 Pd1 P5 C25 -57.0(2) . . . . ?
P3 Pd1 P5 C25 166.7(2) . . . . ?
Hg2 Pd1 P5 C25 82.1(2) . . . . ?
Hg1 Pd1 P5 C25 38.9(2) . . . . ?
P4 Pd2 P6 C97 63.7(2) . . . . ?
P2 Pd2 P6 C97 -72.7(2) . . . . ?
Hg1 Pd2 P6 C97 -156.4(2) . . . . ?
Hg2 Pd2 P6 C97 157.7(2) . . . . ?
P4 Pd2 P6 C103 -176.6(2) . . . . ?
P2 Pd2 P6 C103 47.0(2) . . . . ?
Hg1 Pd2 P6 C103 -36.6(2) . . . . ?
Hg2 Pd2 P6 C103 -82.5(2) . . . . ?
P4 Pd2 P6 C34 -55.7(2) . . . . ?
P2 Pd2 P6 C34 167.9(2) . . . . ?
Hg1 Pd2 P6 C34 84.2(2) . . . . ?
Hg2 Pd2 P6 C34 38.3(2) . . . . ?
N2 Hg1 N1 C1 176.1(5) . . . . ?
Hg2 Hg1 N1 C1 43.6(6) . . . . ?
Pd2 Hg1 N1 C1 -139.9(3) . . . . ?
Pd1 Hg1 N1 C1 29.4(4) . . . . ?
N2 Hg1 N1 C5 -8.3(4) . . . . ?
Hg2 Hg1 N1 C5 -140.7(3) . . . . ?
Pd2 Hg1 N1 C5 35.8(5) . . . . ?
Pd1 Hg1 N1 C5 -154.9(4) . . . . ?
N1 Hg1 N2 C10 -177.2(5) . . . . ?
Hg2 Hg1 N2 C10 -24.6(5) . . . . ?
Pd2 Hg1 N2 C10 24.9(4) . . . . ?
Pd1 Hg1 N2 C10 -113.6(4) . . . . ?
N1 Hg1 N2 C6 4.6(4) . . . . ?
Hg2 Hg1 N2 C6 157.2(3) . . . . ?
Pd2 Hg1 N2 C6 -153.2(4) . . . . ?
Pd1 Hg1 N2 C6 68.2(5) . . . . ?
N4 Hg2 N3 C13 -175.8(5) . . . . ?
Hg1 Hg2 N3 C13 -28.2(5) . . . . ?
Pd1 Hg2 N3 C13 23.1(5) . . . . ?
Pd2 Hg2 N3 C13 -111.8(4) . . . . ?
N4 Hg2 N3 C17 7.1(4) . . . . ?
Hg1 Hg2 N3 C17 154.6(4) . . . . ?
Pd1 Hg2 N3 C17 -154.1(4) . . . . ?
Pd2 Hg2 N3 C17 71.0(5) . . . . ?
N3 Hg2 N4 C22 175.4(5) . . . . ?
Hg1 Hg2 N4 C22 52.3(6) . . . . ?
Pd1 Hg2 N4 C22 -146.0(4) . . . . ?
Pd2 Hg2 N4 C22 30.9(4) . . . . ?
N3 Hg2 N4 C18 -9.6(4) . . . . ?
Hg1 Hg2 N4 C18 -132.8(4) . . . . ?
Pd1 Hg2 N4 C18 28.9(6) . . . . ?
Pd2 Hg2 N4 C18 -154.2(4) . . . . ?
F2A B1 F1 F1A 60(2) . . . . ?
F4A B1 F1 F1A 150.3(14) . . . . ?
F2 B1 F1 F1A 19.0(15) . . . . ?
F3 B1 F1 F1A -102.8(12) . . . . ?
F4 B1 F1 F1A 134.7(12) . . . . ?
F2A B1 F1 F4A -91(2) . . . . ?
F2 B1 F1 F4A -131.2(13) . . . . ?
F3 B1 F1 F4A 107.0(11) . . . . ?
F4 B1 F1 F4A -15.6(12) . . . . ?
F1A B1 F1 F4A -150.3(14) . . . . ?
F1 B1 F2 F2A 134.4(16) . . . . ?
F4A B1 F2 F2A 60(2) . . . . ?
F3 B1 F2 F2A -101.7(15) . . . . ?
F4 B1 F2 F2A 13.9(16) . . . . ?
F1A B1 F2 F2A 148.9(16) . . . . ?
F1 B1 F2 F1A -14.5(11) . . . . ?
F2A B1 F2 F1A -148.9(16) . . . . ?
F4A B1 F2 F1A -89.4(17) . . . . ?
F3 B1 F2 F1A 109.4(9) . . . . ?
F4 B1 F2 F1A -134.9(10) . . . . ?
F1 B1 F4 F4A 17.1(13) . . . . ?
F2A B1 F4 F4A 151.9(12) . . . . ?
F2 B1 F4 F4A 142.6(12) . . . . ?
F3 B1 F4 F4A -105.2(10) . . . . ?
F1A B1 F4 F4A 65.6(16) . . . . ?
F1 B1 F4 F2A -134.8(13) . . . . ?
F4A B1 F4 F2A -151.9(12) . . . . ?
F2 B1 F4 F2A -9.3(10) . . . . ?
F3 B1 F4 F2A 103.0(9) . . . . ?
F1A B1 F4 F2A -86.2(15) . . . . ?
C5 N1 C1 C2 -4.5(8) . . . . ?
Hg1 N1 C1 C2 171.1(4) . . . . ?
C5 N1 C1 P1 171.9(4) . . . . ?
Hg1 N1 C1 P1 -12.5(6) . . . . ?
C43 P1 C1 N1 110.2(4) . . . . ?
C37 P1 C1 N1 -143.8(4) . . . . ?
Pd1 P1 C1 N1 -17.7(5) . . . . ?
C43 P1 C1 C2 -73.5(5) . . . . ?
C37 P1 C1 C2 32.4(6) . . . . ?
Pd1 P1 C1 C2 158.5(4) . . . . ?
N1 C1 C2 C3 1.3(9) . . . . ?
P1 C1 C2 C3 -174.8(5) . . . . ?
C1 C2 C3 C4 2.9(10) . . . . ?
C2 C3 C4 C5 -3.8(9) . . . . ?
C2 C3 C4 C11 174.4(6) . . . . ?
C1 N1 C5 C4 3.6(9) . . . . ?
Hg1 N1 C5 C4 -172.1(4) . . . . ?
C1 N1 C5 C6 -173.2(5) . . . . ?
Hg1 N1 C5 C6 11.2(7) . . . . ?
C3 C4 C5 N1 0.6(9) . . . . ?
C11 C4 C5 N1 -177.6(6) . . . . ?
C3 C4 C5 C6 177.3(5) . . . . ?
C11 C4 C5 C6 -1.0(9) . . . . ?
C10 N2 C6 C7 -0.8(9) . . . . ?
Hg1 N2 C6 C7 177.5(5) . . . . ?
C10 N2 C6 C5 -179.1(5) . . . . ?
Hg1 N2 C6 C5 -0.9(7) . . . . ?
N1 C5 C6 N2 -6.6(8) . . . . ?
C4 C5 C6 N2 176.6(5) . . . . ?
N1 C5 C6 C7 175.0(6) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
N2 C6 C7 C8 3.1(10) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
N2 C6 C7 C12 -176.0(6) . . . . ?
C5 C6 C7 C12 2.3(9) . . . . ?
C6 C7 C8 C9 -2.4(11) . . . . ?
C12 C7 C8 C9 176.7(7) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C6 N2 C10 C9 -2.3(9) . . . . ?
Hg1 N2 C10 C9 179.6(5) . . . . ?
C6 N2 C10 P2 178.4(4) . . . . ?
Hg1 N2 C10 P2 0.3(6) . . . . ?
C8 C9 C10 N2 3.0(11) . . . . ?
C8 C9 C10 P2 -177.8(6) . . . . ?
C49 P2 C10 N2 98.3(5) . . . . ?
C55 P2 C10 N2 -157.5(4) . . . . ?
Pd2 P2 C10 N2 -32.6(5) . . . . ?
C49 P2 C10 C9 -81.0(6) . . . . ?
C55 P2 C10 C9 23.2(7) . . . . ?
Pd2 P2 C10 C9 148.1(6) . . . . ?
C5 C4 C11 C12 3.3(10) . . . . ?
C3 C4 C11 C12 -174.8(6) . . . . ?
C4 C11 C12 C7 -2.9(11) . . . . ?
C6 C7 C12 C11 0.0(11) . . . . ?
C8 C7 C12 C11 -179.0(7) . . . . ?
C17 N3 C13 C14 0.5(9) . . . . ?
Hg2 N3 C13 C14 -176.4(5) . . . . ?
C17 N3 C13 P3 179.6(4) . . . . ?
Hg2 N3 C13 P3 2.6(6) . . . . ?
C67 P3 C13 N3 93.7(5) . . . . ?
C61 P3 C13 N3 -161.3(5) . . . . ?
Pd1 P3 C13 N3 -34.3(5) . . . . ?
C67 P3 C13 C14 -87.3(6) . . . . ?
C61 P3 C13 C14 17.7(7) . . . . ?
Pd1 P3 C13 C14 144.7(6) . . . . ?
N3 C13 C14 C15 0.0(11) . . . . ?
P3 C13 C14 C15 -179.0(6) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C23 178.9(7) . . . . ?
C13 N3 C17 C16 -1.3(9) . . . . ?
Hg2 N3 C17 C16 175.9(5) . . . . ?
C13 N3 C17 C18 178.5(5) . . . . ?
Hg2 N3 C17 C18 -4.3(7) . . . . ?
C15 C16 C17 N3 1.5(10) . . . . ?
C23 C16 C17 N3 -178.4(6) . . . . ?
C15 C16 C17 C18 -178.3(6) . . . . ?
C23 C16 C17 C18 1.8(9) . . . . ?
C22 N4 C18 C19 2.9(9) . . . . ?
Hg2 N4 C18 C19 -172.0(4) . . . . ?
C22 N4 C18 C17 -173.8(5) . . . . ?
Hg2 N4 C18 C17 11.3(7) . . . . ?
N3 C17 C18 N4 -4.3(8) . . . . ?
C16 C17 C18 N4 175.5(6) . . . . ?
N3 C17 C18 C19 179.0(5) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
N4 C18 C19 C20 2.0(9) . . . . ?
C17 C18 C19 C20 178.6(6) . . . . ?
N4 C18 C19 C24 -178.3(6) . . . . ?
C17 C18 C19 C24 -1.7(9) . . . . ?
C18 C19 C20 C21 -5.1(9) . . . . ?
C24 C19 C20 C21 175.3(6) . . . . ?
C19 C20 C21 C22 3.5(10) . . . . ?
C18 N4 C22 C21 -4.6(9) . . . . ?
Hg2 N4 C22 C21 170.3(4) . . . . ?
C18 N4 C22 P4 172.1(4) . . . . ?
Hg2 N4 C22 P4 -13.0(6) . . . . ?
C20 C21 C22 N4 1.4(9) . . . . ?
C20 C21 C22 P4 -175.0(5) . . . . ?
C79 P4 C22 N4 106.6(5) . . . . ?
C73 P4 C22 N4 -147.4(5) . . . . ?
Pd2 P4 C22 N4 -18.6(5) . . . . ?
C79 P4 C22 C21 -76.9(6) . . . . ?
C73 P4 C22 C21 29.1(6) . . . . ?
Pd2 P4 C22 C21 157.9(5) . . . . ?
C17 C16 C23 C24 0.7(11) . . . . ?
C15 C16 C23 C24 -179.2(7) . . . . ?
C16 C23 C24 C19 -3.8(11) . . . . ?
C20 C19 C24 C23 -176.1(7) . . . . ?
C18 C19 C24 C23 4.3(10) . . . . ?
C29 N5 C25 C26 -1.0(9) . . . . ?
C29 N5 C25 P5 178.2(4) . . . . ?
C91 P5 C25 N5 102.5(5) . . . . ?
C85 P5 C25 N5 -153.0(5) . . . . ?
Pd1 P5 C25 N5 -27.3(5) . . . . ?
C91 P5 C25 C26 -78.3(6) . . . . ?
C85 P5 C25 C26 26.1(6) . . . . ?
Pd1 P5 C25 C26 151.9(5) . . . . ?
N5 C25 C26 C27 0.8(10) . . . . ?
P5 C25 C26 C27 -178.3(5) . . . . ?
C25 C26 C27 C28 0.6(10) . . . . ?
C26 C27 C28 C29 -1.8(10) . . . . ?
C26 C27 C28 C35 177.3(6) . . . . ?
C25 N5 C29 C28 -0.4(9) . . . . ?
C25 N5 C29 C30 -180.0(5) . . . . ?
C27 C28 C29 N5 1.7(9) . . . . ?
C35 C28 C29 N5 -177.4(6) . . . . ?
C27 C28 C29 C30 -178.7(6) . . . . ?
C35 C28 C29 C30 2.2(9) . . . . ?
C34 N6 C30 C31 1.7(9) . . . . ?
C34 N6 C30 C29 -178.5(5) . . . . ?
N5 C29 C30 N6 -3.0(9) . . . . ?
C28 C29 C30 N6 177.4(6) . . . . ?
N5 C29 C30 C31 176.8(6) . . . . ?
C28 C29 C30 C31 -2.8(9) . . . . ?
N6 C30 C31 C32 -0.7(9) . . . . ?
C29 C30 C31 C32 179.5(6) . . . . ?
N6 C30 C31 C36 -178.6(6) . . . . ?
C29 C30 C31 C36 1.6(9) . . . . ?
C30 C31 C32 C33 -0.3(10) . . . . ?
C36 C31 C32 C33 177.5(7) . . . . ?
C31 C32 C33 C34 0.4(10) . . . . ?
C30 N6 C34 C33 -1.6(9) . . . . ?
C30 N6 C34 P6 -179.7(4) . . . . ?
C32 C33 C34 N6 0.6(10) . . . . ?
C32 C33 C34 P6 178.5(5) . . . . ?
C97 P6 C34 N6 -157.3(4) . . . . ?
C103 P6 C34 N6 99.9(5) . . . . ?
Pd2 P6 C34 N6 -31.8(5) . . . . ?
C97 P6 C34 C33 24.6(6) . . . . ?
C103 P6 C34 C33 -78.1(6) . . . . ?
Pd2 P6 C34 C33 150.2(5) . . . . ?
C27 C28 C35 C36 -179.4(7) . . . . ?
C29 C28 C35 C36 -0.3(10) . . . . ?
C28 C35 C36 C31 -0.9(11) . . . . ?
C32 C31 C36 C35 -177.5(7) . . . . ?
C30 C31 C36 C35 0.2(10) . . . . ?
C43 P1 C37 C38 -168.7(5) . . . . ?
C1 P1 C37 C38 87.4(5) . . . . ?
Pd1 P1 C37 C38 -41.2(5) . . . . ?
C43 P1 C37 C42 13.7(6) . . . . ?
C1 P1 C37 C42 -90.3(6) . . . . ?
Pd1 P1 C37 C42 141.2(5) . . . . ?
C42 C37 C38 C39 -0.4(9) . . . . ?
P1 C37 C38 C39 -178.2(5) . . . . ?
C37 C38 C39 C40 0.1(11) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
C40 C41 C42 C37 -0.5(11) . . . . ?
C38 C37 C42 C41 0.6(10) . . . . ?
P1 C37 C42 C41 178.2(5) . . . . ?
C37 P1 C43 C48 -127.2(5) . . . . ?
C1 P1 C43 C48 -25.1(6) . . . . ?
Pd1 P1 C43 C48 105.2(5) . . . . ?
C37 P1 C43 C44 59.7(5) . . . . ?
C1 P1 C43 C44 161.8(5) . . . . ?
Pd1 P1 C43 C44 -67.9(5) . . . . ?
C48 C43 C44 C45 0.2(9) . . . . ?
P1 C43 C44 C45 173.6(5) . . . . ?
C43 C44 C45 C46 -0.3(10) . . . . ?
C44 C45 C46 C47 0.3(11) . . . . ?
C45 C46 C47 C48 -0.3(12) . . . . ?
C44 C43 C48 C47 -0.1(10) . . . . ?
P1 C43 C48 C47 -173.3(5) . . . . ?
C46 C47 C48 C43 0.2(11) . . . . ?
C55 P2 C49 C50 -64.9(6) . . . . ?
C10 P2 C49 C50 39.4(6) . . . . ?
Pd2 P2 C49 C50 165.6(4) . . . . ?
C55 P2 C49 C54 110.0(5) . . . . ?
C10 P2 C49 C54 -145.6(5) . . . . ?
Pd2 P2 C49 C54 -19.4(6) . . . . ?
C54 C49 C50 C51 -0.3(9) . . . . ?
P2 C49 C50 C51 174.5(5) . . . . ?
C49 C50 C51 C52 1.2(10) . . . . ?
C50 C51 C52 C53 -1.6(10) . . . . ?
C51 C52 C53 C54 1.1(10) . . . . ?
C52 C53 C54 C49 -0.3(10) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
P2 C49 C54 C53 -175.2(5) . . . . ?
C49 P2 C55 C56 -11.8(6) . . . . ?
C10 P2 C55 C56 -116.7(5) . . . . ?
Pd2 P2 C55 C56 120.4(5) . . . . ?
C49 P2 C55 C60 174.4(5) . . . . ?
C10 P2 C55 C60 69.5(6) . . . . ?
Pd2 P2 C55 C60 -53.4(6) . . . . ?
C60 C55 C56 C57 -0.4(10) . . . . ?
P2 C55 C56 C57 -174.2(5) . . . . ?
C55 C56 C57 C58 -1.0(11) . . . . ?
C56 C57 C58 C59 0.8(11) . . . . ?
C57 C58 C59 C60 0.7(11) . . . . ?
C58 C59 C60 C55 -2.1(11) . . . . ?
C56 C55 C60 C59 1.9(10) . . . . ?
P2 C55 C60 C59 176.0(5) . . . . ?
C67 P3 C61 C66 -8.4(6) . . . . ?
C13 P3 C61 C66 -113.2(6) . . . . ?
Pd1 P3 C61 C66 122.9(5) . . . . ?
C67 P3 C61 C62 175.6(5) . . . . ?
C13 P3 C61 C62 70.8(6) . . . . ?
Pd1 P3 C61 C62 -53.1(6) . . . . ?
C66 C61 C62 C63 1.6(10) . . . . ?
P3 C61 C62 C63 177.7(6) . . . . ?
C61 C62 C63 C64 -1.1(11) . . . . ?
C62 C63 C64 C65 0.0(13) . . . . ?
C63 C64 C65 C66 0.5(13) . . . . ?
C62 C61 C66 C65 -1.1(10) . . . . ?
P3 C61 C66 C65 -177.0(6) . . . . ?
C64 C65 C66 C61 0.0(12) . . . . ?
C61 P3 C67 C72 -75.3(6) . . . . ?
C13 P3 C67 C72 29.3(6) . . . . ?
Pd1 P3 C67 C72 153.8(5) . . . . ?
C61 P3 C67 C68 100.9(5) . . . . ?
C13 P3 C67 C68 -154.5(5) . . . . ?
Pd1 P3 C67 C68 -30.0(5) . . . . ?
C72 C67 C68 C69 -2.6(9) . . . . ?
P3 C67 C68 C69 -178.9(5) . . . . ?
C67 C68 C69 C70 0.5(10) . . . . ?
C68 C69 C70 C71 2.8(10) . . . . ?
C69 C70 C71 C72 -3.9(11) . . . . ?
C68 C67 C72 C71 1.4(9) . . . . ?
P3 C67 C72 C71 177.5(5) . . . . ?
C70 C71 C72 C67 1.8(10) . . . . ?
C79 P4 C73 C78 19.0(6) . . . . ?
C22 P4 C73 C78 -86.2(6) . . . . ?
Pd2 P4 C73 C78 144.4(5) . . . . ?
C79 P4 C73 C74 -160.9(5) . . . . ?
C22 P4 C73 C74 93.9(5) . . . . ?
Pd2 P4 C73 C74 -35.5(5) . . . . ?
C78 C73 C74 C75 -0.3(10) . . . . ?
P4 C73 C74 C75 179.6(5) . . . . ?
C73 C74 C75 C76 0.9(10) . . . . ?
C74 C75 C76 C77 -0.7(12) . . . . ?
C75 C76 C77 C78 -0.2(13) . . . . ?
C74 C73 C78 C77 -0.6(11) . . . . ?
P4 C73 C78 C77 179.5(6) . . . . ?
C76 C77 C78 C73 0.8(13) . . . . ?
C73 P4 C79 C84 -133.8(5) . . . . ?
C22 P4 C79 C84 -30.0(6) . . . . ?
Pd2 P4 C79 C84 98.3(5) . . . . ?
C73 P4 C79 C80 53.9(6) . . . . ?
C22 P4 C79 C80 157.7(5) . . . . ?
Pd2 P4 C79 C80 -74.0(6) . . . . ?
C84 C79 C80 C81 -0.9(10) . . . . ?
P4 C79 C80 C81 171.6(5) . . . . ?
C79 C80 C81 C82 0.8(11) . . . . ?
C80 C81 C82 C83 -1.3(11) . . . . ?
C81 C82 C83 C84 1.9(12) . . . . ?
C80 C79 C84 C83 1.4(10) . . . . ?
P4 C79 C84 C83 -170.9(6) . . . . ?
C82 C83 C84 C79 -2.0(11) . . . . ?
C91 P5 C85 C86 32.9(6) . . . . ?
C25 P5 C85 C86 -71.1(6) . . . . ?
Pd1 P5 C85 C86 164.1(5) . . . . ?
C91 P5 C85 C90 -146.3(5) . . . . ?
C25 P5 C85 C90 109.7(6) . . . . ?
Pd1 P5 C85 C90 -15.1(6) . . . . ?
C90 C85 C86 C87 -3.6(10) . . . . ?
P5 C85 C86 C87 177.2(5) . . . . ?
C85 C86 C87 C88 1.5(11) . . . . ?
C86 C87 C88 C89 0.4(11) . . . . ?
C87 C88 C89 C90 -0.2(11) . . . . ?
C88 C89 C90 C85 -1.9(11) . . . . ?
C86 C85 C90 C89 3.8(10) . . . . ?
P5 C85 C90 C89 -176.9(5) . . . . ?
C85 P5 C91 C92 -134.2(6) . . . . ?
C25 P5 C91 C92 -28.2(6) . . . . ?
Pd1 P5 C91 C92 97.6(6) . . . . ?
C85 P5 C91 C96 49.9(6) . . . . ?
C25 P5 C91 C96 156.0(5) . . . . ?
Pd1 P5 C91 C96 -78.2(6) . . . . ?
C96 C91 C92 C93 0.4(10) . . . . ?
P5 C91 C92 C93 -175.6(6) . . . . ?
C91 C92 C93 C94 0.8(11) . . . . ?
C92 C93 C94 C95 -2.0(12) . . . . ?
C93 C94 C95 C96 1.9(12) . . . . ?
C94 C95 C96 C91 -0.7(12) . . . . ?
C92 C91 C96 C95 -0.5(10) . . . . ?
P5 C91 C96 C95 175.6(6) . . . . ?
C103 P6 C97 C102 -149.3(5) . . . . ?
C34 P6 C97 C102 108.1(5) . . . . ?
Pd2 P6 C97 C102 -18.3(6) . . . . ?
C103 P6 C97 C98 32.7(6) . . . . ?
C34 P6 C97 C98 -70.0(6) . . . . ?
Pd2 P6 C97 C98 163.6(5) . . . . ?
C102 C97 C98 C99 -2.6(10) . . . . ?
P6 C97 C98 C99 175.5(5) . . . . ?
C97 C98 C99 C100 -0.2(11) . . . . ?
C98 C99 C100 C101 2.3(11) . . . . ?
C99 C100 C101 C102 -1.6(11) . . . . ?
C98 C97 C102 C101 3.3(10) . . . . ?
P6 C97 C102 C101 -174.9(5) . . . . ?
C100 C101 C102 C97 -1.2(11) . . . . ?
C97 P6 C103 C108 58.9(5) . . . . ?
C34 P6 C103 C108 164.0(5) . . . . ?
Pd2 P6 C103 C108 -67.7(5) . . . . ?
C97 P6 C103 C104 -125.5(5) . . . . ?
C34 P6 C103 C104 -20.4(6) . . . . ?
Pd2 P6 C103 C104 107.9(5) . . . . ?
C108 C103 C104 C105 -0.7(10) . . . . ?
P6 C103 C104 C105 -176.3(5) . . . . ?
C103 C104 C105 C106 -0.3(10) . . . . ?
C104 C105 C106 C107 0.2(10) . . . . ?
C105 C106 C107 C108 0.8(10) . . . . ?
C104 C103 C108 C107 1.6(9) . . . . ?
P6 C103 C108 C107 177.5(5) . . . . ?
C106 C107 C108 C103 -1.7(10) . . . . ?
C3S C1S C2S C3S -13(2) 3_666 . . . ?
C1S C2S C3S C1S 16(2) . . . 3_666 ?
B1 F4 F4A F1 -18.1(13) . . . . ?
F2A F4 F4A F1 6.3(19) . . . . ?
F2A F4 F4A B1 24.5(10) . . . . ?
F1A F1 F4A F4 -19(3) . . . . ?
B1 F1 F4A F4 19.9(14) . . . . ?
F1A F1 F4A B1 -38.7(17) . . . . ?
F1 B1 F4A F4 -161.5(14) . . . . ?
F2A B1 F4A F4 -27.5(12) . . . . ?
F2 B1 F4A F4 -61.9(18) . . . . ?
F3 B1 F4A F4 98.3(11) . . . . ?
F1A B1 F4A F4 -139.7(10) . . . . ?
F2A B1 F4A F1 134.0(13) . . . . ?
F2 B1 F4A F1 99.6(19) . . . . ?
F3 B1 F4A F1 -100.2(11) . . . . ?
F4 B1 F4A F1 161.5(14) . . . . ?
F1A B1 F4A F1 21.8(11) . . . . ?
F1A F2 F2A B1 30.4(14) . . . . ?
B1 F2 F2A F4 -16.7(18) . . . . ?
F1A F2 F2A F4 14(3) . . . . ?
F1 B1 F2A F2 -72(2) . . . . ?
F4A B1 F2A F2 -141.1(16) . . . . ?
F3 B1 F2A F2 90.8(15) . . . . ?
F4 B1 F2A F2 -164.9(17) . . . . ?
F1A B1 F2A F2 -30.8(16) . . . . ?
F1 B1 F2A F4 93.2(19) . . . . ?
F4A B1 F2A F4 23.8(10) . . . . ?
F2 B1 F2A F4 164.9(17) . . . . ?
F3 B1 F2A F4 -104.3(10) . . . . ?
F1A B1 F2A F4 134.1(10) . . . . ?
F4A F4 F2A F2 -8(3) . . . . ?
B1 F4 F2A F2 18(2) . . . . ?
F4A F4 F2A B1 -26.1(11) . . . . ?
F4A F1 F1A B1 35.0(15) . . . . ?
B1 F1 F1A F2 -13.9(10) . . . . ?
F4A F1 F1A F2 21(2) . . . . ?
F2A B1 F1A F1 -143.4(14) . . . . ?
F4A B1 F1A F1 -26.1(13) . . . . ?
F2 B1 F1A F1 -162.4(14) . . . . ?
F3 B1 F1A F1 96.9(12) . . . . ?
F4 B1 F1A F1 -73.8(18) . . . . ?
F1 B1 F1A F2 162.4(14) . . . . ?
F2A B1 F1A F2 19.0(10) . . . . ?
F4A B1 F1A F2 136.3(11) . . . . ?
F3 B1 F1A F2 -100.7(9) . . . . ?
F4 B1 F1A F2 88.6(15) . . . . ?
F2A F2 F1A F1 -20(2) . . . . ?
B1 F2 F1A F1 15.2(12) . . . . ?
F2A F2 F1A B1 -34.9(17) . . . . ?
Cl1S C4S C5S Cl2S 53(4) . . . . ?
F8A B2 F6 F8 20.5(16) . . . . ?
F7 B2 F6 F8 127.8(13) . . . . ?
F5 B2 F6 F8 -114.2(13) . . . . ?
F7 B2 F8 F8A 69(2) . . . . ?
F5 B2 F8 F8A -107.9(16) . . . . ?
F6 B2 F8 F8A 161.9(14) . . . . ?
F8A B2 F8 F6 -161.9(14) . . . . ?
F7 B2 F8 F6 -92.6(16) . . . . ?
F5 B2 F8 F6 90.2(13) . . . . ?
B2 F6 F8 F8A -15.3(12) . . . . ?
F7 B2 F8A F8 -133.2(14) . . . . ?
F5 B2 F8A F8 103.9(19) . . . . ?
F6 B2 F8A F8 -23.4(19) . . . . ?
F6 F8 F8A B2 15.1(12) . . . . ?
