#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317579.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_4317579
loop_
_publ_author_name
'Martin A. Bennett'
'Maria Contel'
'David C. R. Hockless'
'Lee L. Welling'
'Anthony C. Willis'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Bis{(2-diphenylphosphino)phenyl}mercury: A P-Donor Ligand and Precursor
 to Mixed Metal-Mercury (d8-d10) Cyclometalated Complexes Containing
 2-C6H4PPh2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              844
_journal_page_last               855
_journal_paper_doi               10.1021/ic010890z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C72 H56  Hg2 O P4 Pd , C7 H8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C79.5 H65 Cl Hg2 O P4 Pd'
_chemical_formula_weight         1703.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2001-07-27
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1999-04-17 - Report on C79.50 H65 Cl Hg2 O P4 Pd
             by David C. R. Hockless
             for Martin A. Bennett
2001-07-27 - Anthony C. Willis  produces cif
             acw becomes e-mail contact
2000-07-27 - passes checkcif with some warnings
;
_cell_angle_alpha                93.830(7)
_cell_angle_beta                 93.664(6)
_cell_angle_gamma                104.378(7)
_cell_formula_units_Z            2
_cell_length_a                   13.199(1)
_cell_length_b                   15.273(2)
_cell_length_c                   17.850(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      49.2
_cell_volume                     3465.8(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      193.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond ψ 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.07234
_diffrn_orient_matrix_UB_12      -0.01017
_diffrn_orient_matrix_UB_13      0.01718
_diffrn_orient_matrix_UB_21      -0.03039
_diffrn_orient_matrix_UB_22      -0.01663
_diffrn_orient_matrix_UB_23      -0.05333
_diffrn_orient_matrix_UB_31      -0.00168
_diffrn_orient_matrix_UB_32      -0.06498
_diffrn_orient_matrix_UB_33      0.00593
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03186
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10765
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        2.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.945
_exptl_absorpt_correction_T_max  .174
_exptl_absorpt_correction_T_min  .121
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ψ scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1666.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.784
_refine_ls_goodness_of_fit_ref   1.890
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     808
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.1470
_refine_ls_shift/su_mean         0.0350
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0339
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                8645
_reflns_number_total             10314
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic010890z_6.cif
_cod_data_source_block           CON17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3465.8(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C79.50 H65 Cl Hg2 O P4 Pd '
_cod_database_code               4317579
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Hg(1) 0.11945(1) 0.13612(1) 0.487211(9) 0.03511(4) 1.000 . Uani d ?
Hg(2) 0.28202(1) 0.35877(1) 0.230904(9) 0.03822(5) 1.000 . Uani d ?
Pd(1) 0.18165(2) 0.22300(2) 0.35253(1) 0.02640(7) 1.000 . Uani d ?
Cl(1) 0.3832(7) -0.0122(9) 0.9565(5) 0.565(5) 0.500 . Uani d ?
Cl(2) 0.5840(8) 0.1054(5) 0.9988(4) 0.444(5) 0.500 . Uani d ?
P(1) 0.10907(7) 0.33269(7) 0.40853(5) 0.0288(2) 1.000 . Uani d ?
P(2) 0.08164(7) 0.07952(6) 0.30012(6) 0.0311(3) 1.000 . Uani d ?
P(3) 0.36203(7) 0.23499(7) 0.37154(6) 0.0337(3) 1.000 . Uani d ?
P(4) 0.24203(9) 0.49840(8) 0.09630(7) 0.0488(3) 1.000 . Uani d ?
O(1) 0.3413(2) 0.5024(2) 0.1408(2) 0.067(1) 1.000 . Uani d ?
C(1) 0.1179(3) 0.2585(3) 0.5475(2) 0.0357(9) 1.000 . Uani d ?
C(2) 0.1235(3) 0.2651(3) 0.6264(2) 0.046(1) 1.000 . Uani d ?
C(3) 0.1298(3) 0.3462(3) 0.6685(2) 0.051(1) 1.000 . Uani d ?
C(4) 0.1285(3) 0.4227(3) 0.6328(2) 0.046(1) 1.000 . Uani d ?
C(5) 0.1206(3) 0.4181(3) 0.5551(2) 0.0359(9) 1.000 . Uani d ?
C(6) 0.1161(2) 0.3369(3) 0.5122(2) 0.0300(8) 1.000 . Uani d ?
C(7) 0.1331(3) 0.0133(3) 0.4355(2) 0.039(1) 1.000 . Uani d ?
C(8) 0.1644(3) -0.0507(3) 0.4773(2) 0.047(1) 1.000 . Uani d ?
C(9) 0.1829(4) -0.1297(3) 0.4429(3) 0.058(1) 1.000 . Uani d ?
C(10) 0.1675(4) -0.1465(3) 0.3664(3) 0.059(1) 1.000 . Uani d ?
C(11) 0.1370(3) -0.0855(3) 0.3228(2) 0.046(1) 1.000 . Uani d ?
C(12) 0.1190(3) -0.0057(3) 0.3565(2) 0.0351(9) 1.000 . Uani d ?
C(13) -0.0311(3) 0.3251(3) 0.3854(2) 0.0355(9) 1.000 . Uani d ?
C(14) -0.0671(3) 0.3169(3) 0.3095(2) 0.055(1) 1.000 . Uani d ?
C(15) -0.1730(4) 0.3072(4) 0.2889(3) 0.064(1) 1.000 . Uani d ?
C(16) -0.2423(3) 0.3060(3) 0.3426(3) 0.057(1) 1.000 . Uani d ?
C(17) -0.2079(3) 0.3150(3) 0.4166(3) 0.055(1) 1.000 . Uani d ?
C(18) -0.1025(3) 0.3248(3) 0.4384(2) 0.040(1) 1.000 . Uani d ?
C(19) 0.1689(3) 0.4514(3) 0.3922(2) 0.0318(9) 1.000 . Uani d ?
C(20) 0.1140(3) 0.5091(3) 0.3631(3) 0.053(1) 1.000 . Uani d ?
C(21) 0.1640(4) 0.5975(3) 0.3526(3) 0.069(1) 1.000 . Uani d ?
C(22) 0.2715(4) 0.6291(3) 0.3690(3) 0.054(1) 1.000 . Uani d ?
C(23) 0.3273(3) 0.5731(3) 0.3988(2) 0.045(1) 1.000 . Uani d ?
C(24) 0.2764(3) 0.4844(3) 0.4101(2) 0.038(1) 1.000 . Uani d ?
C(25) -0.0626(3) 0.0456(3) 0.3007(2) 0.042(1) 1.000 . Uani d ?
C(26) -0.1144(3) -0.0284(3) 0.3332(3) 0.057(1) 1.000 . Uani d ?
C(27) -0.2232(3) -0.0531(4) 0.3312(3) 0.067(1) 1.000 . Uani d ?
C(28) -0.2810(3) -0.0034(3) 0.2972(3) 0.066(2) 1.000 . Uani d ?
C(29) -0.2308(4) 0.0705(4) 0.2634(4) 0.107(2) 1.000 . Uani d ?
C(30) -0.1220(4) 0.0934(3) 0.2657(4) 0.102(2) 1.000 . Uani d ?
C(31) 0.0965(3) 0.0391(3) 0.2029(2) 0.037(1) 1.000 . Uani d ?
C(32) 0.0184(4) -0.0231(3) 0.1580(3) 0.054(1) 1.000 . Uani d ?
C(33) 0.0356(4) -0.0519(3) 0.0861(3) 0.069(1) 1.000 . Uani d ?
C(34) 0.1317(4) -0.0215(4) 0.0587(3) 0.073(2) 1.000 . Uani d ?
C(35) 0.2091(4) 0.0388(4) 0.1027(3) 0.064(1) 1.000 . Uani d ?
C(36) 0.1928(3) 0.0700(3) 0.1739(2) 0.049(1) 1.000 . Uani d ?
C(37) 0.4498(3) 0.3455(3) 0.3576(2) 0.035(1) 1.000 . Uani d ?
C(38) 0.4221(3) 0.3935(3) 0.2996(2) 0.038(1) 1.000 . Uani d ?
C(39) 0.4925(3) 0.4748(3) 0.2863(2) 0.048(1) 1.000 . Uani d ?
C(40) 0.5853(3) 0.5092(3) 0.3326(3) 0.053(1) 1.000 . Uani d ?
C(41) 0.6088(3) 0.4624(3) 0.3911(3) 0.054(1) 1.000 . Uani d ?
C(42) 0.5424(3) 0.3808(3) 0.4028(2) 0.046(1) 1.000 . Uani d ?
C(43) 0.1529(3) 0.3322(3) 0.1508(2) 0.037(1) 1.000 . Uani d ?
C(44) 0.1468(3) 0.3889(3) 0.0935(2) 0.042(1) 1.000 . Uani d ?
C(45) 0.0670(4) 0.3632(3) 0.0349(2) 0.054(1) 1.000 . Uani d ?
C(46) -0.0081(4) 0.2827(3) 0.0332(3) 0.057(1) 1.000 . Uani d ?
C(47) -0.0048(4) 0.2274(3) 0.0905(3) 0.054(1) 1.000 . Uani d ?
C(48) 0.0751(3) 0.2520(3) 0.1480(2) 0.045(1) 1.000 . Uani d ?
C(49) 0.4103(3) 0.2146(3) 0.4662(2) 0.038(1) 1.000 . Uani d ?
C(50) 0.3791(3) 0.2591(3) 0.5277(2) 0.040(1) 1.000 . Uani d ?
C(51) 0.4125(3) 0.2484(3) 0.6002(2) 0.051(1) 1.000 . Uani d ?
C(52) 0.4793(4) 0.1927(3) 0.6140(3) 0.058(1) 1.000 . Uani d ?
C(53) 0.5114(4) 0.1494(3) 0.5545(3) 0.064(1) 1.000 . Uani d ?
C(54) 0.4800(3) 0.1607(3) 0.4808(3) 0.051(1) 1.000 . Uani d ?
C(55) 0.4128(3) 0.1564(3) 0.3109(2) 0.043(1) 1.000 . Uani d ?
C(56) 0.3797(3) 0.0637(3) 0.3199(3) 0.052(1) 1.000 . Uani d ?
C(57) 0.4086(4) 0.0015(3) 0.2715(3) 0.064(1) 1.000 . Uani d ?
C(58) 0.4675(4) 0.0288(4) 0.2129(3) 0.073(1) 1.000 . Uani d ?
C(59) 0.5000(4) 0.1197(4) 0.2025(3) 0.066(1) 1.000 . Uani d ?
C(60) 0.4739(3) 0.1830(3) 0.2522(3) 0.053(1) 1.000 . Uani d ?
C(61) 0.1764(4) 0.5819(3) 0.1310(2) 0.053(1) 1.000 . Uani d ?
C(62) 0.0703(4) 0.5613(3) 0.1415(2) 0.060(1) 1.000 . Uani d ?
C(63) 0.0226(4) 0.6289(4) 0.1635(3) 0.075(2) 1.000 . Uani d ?
C(64) 0.0798(5) 0.7179(4) 0.1766(3) 0.084(2) 1.000 . Uani d ?
C(65) 0.1827(5) 0.7392(4) 0.1661(3) 0.088(2) 1.000 . Uani d ?
C(66) 0.2332(4) 0.6721(4) 0.1448(3) 0.077(2) 1.000 . Uani d ?
C(67) 0.2608(4) 0.5219(3) -0.0003(2) 0.058(1) 1.000 . Uani d ?
C(68) 0.2014(4) 0.5659(4) -0.0412(3) 0.083(2) 1.000 . Uani d ?
C(69) 0.2155(5) 0.5817(5) -0.1156(3) 0.116(2) 1.000 . Uani d ?
C(70) 0.2945(6) 0.5532(4) -0.1493(3) 0.099(2) 1.000 . Uani d ?
C(71) 0.3572(5) 0.5114(4) -0.1095(3) 0.095(2) 1.000 . Uani d ?
C(72) 0.3398(4) 0.4946(3) -0.0341(3) 0.072(2) 1.000 . Uani d ?
C(73) 0.3758(5) 0.2711(4) -0.0238(3) 0.091(2) 1.000 . Uani d ?
C(74) 0.4500(5) 0.3019(4) -0.0738(4) 0.090(2) 1.000 . Uani d ?
C(75) 0.4208(7) 0.2930(5) -0.1506(4) 0.125(3) 1.000 . Uani d ?
C(76) 0.3196(8) 0.2548(6) -0.1773(5) 0.181(4) 1.000 . Uani d ?
C(77) 0.2495(8) 0.2243(7) -0.1222(6) 0.206(4) 1.000 . Uani d ?
C(78) 0.2719(6) 0.2355(5) -0.0461(5) 0.135(3) 1.000 . Uani d ?
C(79) 0.4042(6) 0.2794(5) 0.0560(4) 0.121(3) 1.000 . Uani d ?
C(82) 0.5000 0.0000 1.0000 0.538(8) 1.0 SD Uani d ?
H(2) 0.1230 0.2123 0.6519 0.055 1.000 . Uiso c ?
H(3) 0.1349 0.3488 0.7220 0.061 1.000 . Uiso c ?
H(4) 0.1331 0.4786 0.6614 0.055 1.000 . Uiso c ?
H(5) 0.1182 0.4709 0.5303 0.043 1.000 . Uiso c ?
H(9) 0.1734 -0.0404 0.5307 0.057 1.000 . Uiso c ?
H(10) 0.2061 -0.1714 0.4727 0.069 1.000 . Uiso c ?
H(11) 0.1780 -0.2010 0.3431 0.071 1.000 . Uiso c ?
H(12) 0.1280 -0.0974 0.2695 0.055 1.000 . Uiso c ?
H(14) -0.0194 0.3179 0.2717 0.066 1.000 . Uiso c ?
H(15) -0.1973 0.3015 0.2371 0.076 1.000 . Uiso c ?
H(16) -0.3146 0.2988 0.3281 0.068 1.000 . Uiso c ?
H(17) -0.2563 0.3147 0.4539 0.067 1.000 . Uiso c ?
H(18) -0.0794 0.3312 0.4905 0.048 1.000 . Uiso c ?
H(20) 0.0406 0.4876 0.3502 0.063 1.000 . Uiso c ?
H(21) 0.1246 0.6369 0.3341 0.083 1.000 . Uiso c ?
H(22) 0.3063 0.6892 0.3596 0.065 1.000 . Uiso c ?
H(23) 0.4006 0.5950 0.4116 0.054 1.000 . Uiso c ?
H(24) 0.3156 0.4457 0.4303 0.045 1.000 . Uiso c ?
H(26) -0.0753 -0.0643 0.3578 0.069 1.000 . Uiso c ?
H(27) -0.2573 -0.1056 0.3542 0.080 1.000 . Uiso c ?
H(28) -0.3554 -0.0198 0.2967 0.079 1.000 . Uiso c ?
H(29) -0.2698 0.1062 0.2385 0.128 1.000 . Uiso c ?
H(30) -0.0879 0.1450 0.2416 0.123 1.000 . Uiso c ?
H(32) -0.0478 -0.0463 0.1768 0.065 1.000 . Uiso c ?
H(33) -0.0196 -0.0930 0.0553 0.083 1.000 . Uiso c ?
H(34) 0.1440 -0.0425 0.0096 0.088 1.000 . Uiso c ?
H(35) 0.2758 0.0600 0.0839 0.076 1.000 . Uiso c ?
H(36) 0.2478 0.1129 0.2034 0.059 1.000 . Uiso c ?
H(39) 0.4770 0.5072 0.2452 0.057 1.000 . Uiso c ?
H(40) 0.6319 0.5649 0.3234 0.064 1.000 . Uiso c ?
H(41) 0.6709 0.4863 0.4236 0.065 1.000 . Uiso c ?
H(42) 0.5602 0.3477 0.4427 0.055 1.000 . Uiso c ?
H(45) 0.0648 0.4021 -0.0043 0.065 1.000 . Uiso c ?
H(46) -0.0617 0.2654 -0.0071 0.069 1.000 . Uiso c ?
H(47) -0.0574 0.1722 0.0907 0.065 1.000 . Uiso c ?
H(48) 0.0765 0.2126 0.1869 0.054 1.000 . Uiso c ?
H(50) 0.3338 0.2977 0.5195 0.048 1.000 . Uiso c ?
H(51) 0.3897 0.2792 0.6412 0.061 1.000 . Uiso c ?
H(52) 0.5021 0.1851 0.6642 0.070 1.000 . Uiso c ?
H(53) 0.5563 0.1107 0.5635 0.076 1.000 . Uiso c ?
H(54) 0.5059 0.1319 0.4401 0.061 1.000 . Uiso c ?
H(56) 0.3371 0.0434 0.3594 0.062 1.000 . Uiso c ?
H(57) 0.3872 -0.0613 0.2790 0.077 1.000 . Uiso c ?
H(58) 0.4858 -0.0148 0.1795 0.087 1.000 . Uiso c ?
H(59) 0.5401 0.1391 0.1616 0.079 1.000 . Uiso c ?
H(60) 0.4983 0.2458 0.2457 0.064 1.000 . Uiso c ?
H(62) 0.0299 0.5001 0.1335 0.072 1.000 . Uiso c ?
H(63) -0.0505 0.6137 0.1696 0.090 1.000 . Uiso c ?
H(64) 0.0468 0.7637 0.1929 0.101 1.000 . Uiso c ?
H(65) 0.2218 0.8008 0.1733 0.106 1.000 . Uiso c ?
H(66) 0.3066 0.6882 0.1397 0.093 1.000 . Uiso c ?
H(68) 0.1480 0.5866 -0.0177 0.100 1.000 . Uiso c ?
H(69) 0.1719 0.6116 -0.1429 0.139 1.000 . Uiso c ?
H(70) 0.3050 0.5628 -0.2006 0.119 1.000 . Uiso c ?
H(71) 0.4127 0.4936 -0.1324 0.113 1.000 . Uiso c ?
H(72) 0.3828 0.4644 -0.0066 0.087 1.000 . Uiso c ?
H(74) 0.5208 0.3292 -0.0556 0.108 1.000 . Uiso c ?
H(75) 0.4720 0.3137 -0.1848 0.150 1.000 . Uiso c ?
H(76) 0.2974 0.2490 -0.2295 0.217 1.000 . Uiso c ?
H(77) 0.1798 0.1928 -0.1402 0.247 1.000 . Uiso c ?
H(78) 0.2198 0.2199 -0.0115 0.162 1.000 . Uiso c ?
H(79c) 0.3683 0.3184 0.0806 0.145 1.000 . Uiso c ?
H(79a) 0.3852 0.2213 0.0747 0.145 1.000 . Uiso c ?
H(80) 0.4778 0.3041 0.0654 0.145 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 159 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 130 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Hg 0 4 -4.990 7.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 8 0.283 0.434
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd 0 2 -0.059 3.934
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 2 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 2 0.348 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0
0 6 1
0 0 8
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd(1) Hg(1) C(1) 93.3(1) . . . yes
Pd(1) Hg(1) C(7) 89.5(1) . . . yes
C(1) Hg(1) C(7) 174.1(2) . . . yes
Pd(1) Hg(2) C(38) 88.4(1) . . . yes
Pd(1) Hg(2) C(43) 98.9(1) . . . yes
C(38) Hg(2) C(43) 172.4(2) . . . yes
Hg(1) Pd(1) Hg(2) 166.28(1) . . . yes
Hg(1) Pd(1) P(1) 81.35(3) . . . yes
Hg(1) Pd(1) P(2) 79.13(4) . . . yes
Hg(1) Pd(1) P(3) 97.70(4) . . . yes
Hg(2) Pd(1) P(1) 91.04(3) . . . yes
Hg(2) Pd(1) P(2) 114.55(4) . . . yes
Hg(2) Pd(1) P(3) 76.26(4) . . . yes
P(1) Pd(1) P(2) 123.61(5) . . . yes
P(1) Pd(1) P(3) 120.44(5) . . . yes
P(2) Pd(1) P(3) 114.33(5) . . . yes
Cl(2) Cl(1) C(82) 59.4(6) 2_657 . . yes
Cl(1) Cl(2) C(82) 55.6(6) 2_657 . . yes
Pd(1) P(1) C(6) 114.0(2) . . . yes
Pd(1) P(1) C(13) 118.6(2) . . . yes
Pd(1) P(1) C(19) 116.9(2) . . . yes
C(6) P(1) C(13) 101.4(2) . . . yes
C(6) P(1) C(19) 102.2(2) . . . yes
C(13) P(1) C(19) 101.2(2) . . . yes
Pd(1) P(2) C(12) 107.2(2) . . . yes
Pd(1) P(2) C(25) 121.8(2) . . . yes
Pd(1) P(2) C(31) 120.4(2) . . . yes
C(12) P(2) C(25) 101.0(2) . . . yes
C(12) P(2) C(31) 103.2(2) . . . yes
C(25) P(2) C(31) 100.3(2) . . . yes
Pd(1) P(3) C(37) 116.3(2) . . . yes
Pd(1) P(3) C(49) 116.2(2) . . . yes
Pd(1) P(3) C(55) 115.9(2) . . . yes
C(37) P(3) C(49) 101.9(2) . . . yes
C(37) P(3) C(55) 102.4(2) . . . yes
C(49) P(3) C(55) 102.0(3) . . . yes
O(1) P(4) C(44) 113.5(3) . . . yes
O(1) P(4) C(61) 113.1(3) . . . yes
O(1) P(4) C(67) 112.7(3) . . . yes
C(44) P(4) C(61) 106.2(3) . . . yes
C(44) P(4) C(67) 106.6(3) . . . yes
C(61) P(4) C(67) 104.2(3) . . . yes
Hg(1) C(1) C(2) 120.3(4) . . . yes
Hg(1) C(1) C(6) 122.5(4) . . . yes
C(2) C(1) C(6) 117.2(5) . . . yes
C(1) C(2) C(3) 122.1(6) . . . yes
C(1) C(2) H(2) 119.0 . . . no
C(3) C(2) H(2) 119.0 . . . no
C(2) C(3) C(4) 119.9(5) . . . yes
C(2) C(3) H(3) 120.1 . . . no
C(4) C(3) H(3) 120.1 . . . no
C(3) C(4) C(5) 119.6(5) . . . yes
C(3) C(4) H(4) 120.2 . . . no
C(5) C(4) H(4) 120.2 . . . no
C(4) C(5) C(6) 120.9(5) . . . yes
C(4) C(5) H(5) 119.6 . . . no
C(6) C(5) H(5) 119.5 . . . no
P(1) C(6) C(1) 119.2(4) . . . yes
P(1) C(6) C(5) 120.3(4) . . . yes
C(1) C(6) C(5) 120.4(5) . . . yes
Hg(1) C(7) C(8) 121.1(4) . . . yes
Hg(1) C(7) C(12) 121.7(4) . . . yes
C(8) C(7) C(12) 117.0(5) . . . yes
C(7) C(8) C(9) 121.9(6) . . . yes
C(7) C(8) H(9) 119.1 . . . no
C(9) C(8) H(9) 119.1 . . . no
C(8) C(9) C(10) 119.7(6) . . . yes
C(8) C(9) H(10) 120.2 . . . no
C(10) C(9) H(10) 120.2 . . . no
C(9) C(10) C(11) 120.7(6) . . . yes
C(9) C(10) H(11) 119.7 . . . no
C(11) C(10) H(11) 119.7 . . . no
C(10) C(11) C(12) 120.2(6) . . . yes
C(10) C(11) H(12) 119.9 . . . no
C(12) C(11) H(12) 119.9 . . . no
P(2) C(12) C(7) 117.7(4) . . . yes
P(2) C(12) C(11) 121.7(4) . . . yes
C(7) C(12) C(11) 120.6(5) . . . yes
P(1) C(13) C(14) 117.8(4) . . . yes
P(1) C(13) C(18) 124.0(4) . . . yes
C(14) C(13) C(18) 118.2(5) . . . yes
C(13) C(14) C(15) 120.1(6) . . . yes
C(13) C(14) H(14) 120.0 . . . no
C(15) C(14) H(14) 120.0 . . . no
C(14) C(15) C(16) 120.5(6) . . . yes
C(14) C(15) H(15) 119.8 . . . no
C(16) C(15) H(15) 119.7 . . . no
C(15) C(16) C(17) 120.0(5) . . . yes
C(15) C(16) H(16) 120.0 . . . no
C(17) C(16) H(16) 120.0 . . . no
C(16) C(17) C(18) 120.5(6) . . . yes
C(16) C(17) H(17) 119.7 . . . no
C(18) C(17) H(17) 119.8 . . . no
C(13) C(18) C(17) 120.7(5) . . . yes
C(13) C(18) H(18) 119.6 . . . no
C(17) C(18) H(18) 119.6 . . . no
P(1) C(19) C(20) 124.1(4) . . . yes
P(1) C(19) C(24) 117.6(4) . . . yes
C(20) C(19) C(24) 118.4(5) . . . yes
C(19) C(20) C(21) 120.9(5) . . . yes
C(19) C(20) H(20) 119.6 . . . no
C(21) C(20) H(20) 119.5 . . . no
C(20) C(21) C(22) 120.3(6) . . . yes
C(20) C(21) H(21) 119.9 . . . no
C(22) C(21) H(21) 119.8 . . . no
C(21) C(22) C(23) 119.6(6) . . . yes
C(21) C(22) H(22) 120.2 . . . no
C(23) C(22) H(22) 120.2 . . . no
C(22) C(23) C(24) 119.9(5) . . . yes
C(22) C(23) H(23) 120.1 . . . no
C(24) C(23) H(23) 120.0 . . . no
C(19) C(24) C(23) 120.9(5) . . . yes
C(19) C(24) H(24) 119.6 . . . no
C(23) C(24) H(24) 119.6 . . . no
P(2) C(25) C(26) 123.0(5) . . . yes
P(2) C(25) C(30) 120.3(5) . . . yes
C(26) C(25) C(30) 116.7(5) . . . yes
C(25) C(26) C(27) 121.5(6) . . . yes
C(25) C(26) H(26) 119.2 . . . no
C(27) C(26) H(26) 119.3 . . . no
C(26) C(27) C(28) 120.8(6) . . . yes
C(26) C(27) H(27) 119.6 . . . no
C(28) C(27) H(27) 119.6 . . . no
C(27) C(28) C(29) 118.7(6) . . . yes
C(27) C(28) H(28) 120.7 . . . no
C(29) C(28) H(28) 120.7 . . . no
C(28) C(29) C(30) 119.4(7) . . . yes
C(28) C(29) H(29) 120.3 . . . no
C(30) C(29) H(29) 120.3 . . . no
C(25) C(30) C(29) 122.9(7) . . . yes
C(25) C(30) H(30) 118.5 . . . no
C(29) C(30) H(30) 118.6 . . . no
P(2) C(31) C(32) 123.8(4) . . . yes
P(2) C(31) C(36) 118.3(4) . . . yes
C(32) C(31) C(36) 117.9(5) . . . yes
C(31) C(32) C(33) 120.8(6) . . . yes
C(31) C(32) H(32) 119.6 . . . no
C(33) C(32) H(32) 119.6 . . . no
C(32) C(33) C(34) 120.5(6) . . . yes
C(32) C(33) H(33) 119.7 . . . no
C(34) C(33) H(33) 119.8 . . . no
C(33) C(34) C(35) 119.1(6) . . . yes
C(33) C(34) H(34) 120.5 . . . no
C(35) C(34) H(34) 120.5 . . . no
C(34) C(35) C(36) 121.3(6) . . . yes
C(34) C(35) H(35) 119.3 . . . no
C(36) C(35) H(35) 119.4 . . . no
C(31) C(36) C(35) 120.4(5) . . . yes
C(31) C(36) H(36) 119.8 . . . no
C(35) C(36) H(36) 119.8 . . . no
P(3) C(37) C(38) 118.4(4) . . . yes
P(3) C(37) C(42) 121.5(4) . . . yes
C(38) C(37) C(42) 120.0(5) . . . yes
Hg(2) C(38) C(37) 126.4(4) . . . yes
Hg(2) C(38) C(39) 115.4(4) . . . yes
C(37) C(38) C(39) 118.1(5) . . . yes
C(38) C(39) C(40) 120.9(6) . . . yes
C(38) C(39) H(39) 119.6 . . . no
C(40) C(39) H(39) 119.6 . . . no
C(39) C(40) C(41) 119.9(6) . . . yes
C(39) C(40) H(40) 120.1 . . . no
C(41) C(40) H(40) 120.0 . . . no
C(40) C(41) C(42) 119.7(5) . . . yes
C(40) C(41) H(41) 120.1 . . . no
C(42) C(41) H(41) 120.1 . . . no
C(37) C(42) C(41) 121.3(6) . . . yes
C(37) C(42) H(42) 119.3 . . . no
C(41) C(42) H(42) 119.3 . . . no
Hg(2) C(43) C(44) 121.9(4) . . . yes
Hg(2) C(43) C(48) 120.7(4) . . . yes
C(44) C(43) C(48) 117.1(5) . . . yes
P(4) C(44) C(43) 119.5(4) . . . yes
P(4) C(44) C(45) 119.9(4) . . . yes
C(43) C(44) C(45) 120.6(5) . . . yes
C(44) C(45) C(46) 120.9(6) . . . yes
C(44) C(45) H(45) 119.6 . . . no
C(46) C(45) H(45) 119.5 . . . no
C(45) C(46) C(47) 119.1(6) . . . yes
C(45) C(46) H(46) 120.4 . . . no
C(47) C(46) H(46) 120.4 . . . no
C(46) C(47) C(48) 120.1(6) . . . yes
C(46) C(47) H(47) 120.0 . . . no
C(48) C(47) H(47) 119.9 . . . no
C(43) C(48) C(47) 122.2(6) . . . yes
C(43) C(48) H(48) 118.9 . . . no
C(47) C(48) H(48) 118.9 . . . no
P(3) C(49) C(50) 117.7(4) . . . yes
P(3) C(49) C(54) 124.8(4) . . . yes
C(50) C(49) C(54) 117.5(5) . . . yes
C(49) C(50) C(51) 121.4(6) . . . yes
C(49) C(50) H(50) 119.3 . . . no
C(51) C(50) H(50) 119.3 . . . no
C(50) C(51) C(52) 120.6(6) . . . yes
C(50) C(51) H(51) 119.7 . . . no
C(52) C(51) H(51) 119.7 . . . no
C(51) C(52) C(53) 118.8(6) . . . yes
C(51) C(52) H(52) 120.6 . . . no
C(53) C(52) H(52) 120.6 . . . no
C(52) C(53) C(54) 121.4(6) . . . yes
C(52) C(53) H(53) 119.3 . . . no
C(54) C(53) H(53) 119.3 . . . no
C(49) C(54) C(53) 120.3(6) . . . yes
C(49) C(54) H(54) 119.9 . . . no
C(53) C(54) H(54) 119.9 . . . no
P(3) C(55) C(56) 118.2(4) . . . yes
P(3) C(55) C(60) 123.5(5) . . . yes
C(56) C(55) C(60) 118.1(6) . . . yes
C(55) C(56) C(57) 120.3(6) . . . yes
C(55) C(56) H(56) 119.9 . . . no
C(57) C(56) H(56) 119.9 . . . no
C(56) C(57) C(58) 120.9(7) . . . yes
C(56) C(57) H(57) 119.5 . . . no
C(58) C(57) H(57) 119.5 . . . no
C(57) C(58) C(59) 119.7(6) . . . yes
C(57) C(58) H(58) 120.1 . . . no
C(59) C(58) H(58) 120.1 . . . no
C(58) C(59) C(60) 119.7(6) . . . yes
C(58) C(59) H(59) 120.2 . . . no
C(60) C(59) H(59) 120.2 . . . no
C(55) C(60) C(59) 121.2(6) . . . yes
C(55) C(60) H(60) 119.4 . . . no
C(59) C(60) H(60) 119.4 . . . no
P(4) C(61) C(62) 123.0(5) . . . yes
P(4) C(61) C(66) 119.1(5) . . . yes
C(62) C(61) C(66) 117.8(7) . . . yes
C(61) C(62) C(63) 120.6(7) . . . yes
C(61) C(62) H(62) 119.7 . . . no
C(63) C(62) H(62) 119.7 . . . no
C(62) C(63) C(64) 120.9(7) . . . yes
C(62) C(63) H(63) 119.5 . . . no
C(64) C(63) H(63) 119.6 . . . no
C(63) C(64) C(65) 119.2(8) . . . yes
C(63) C(64) H(64) 120.4 . . . no
C(65) C(64) H(64) 120.4 . . . no
C(64) C(65) C(66) 121.1(7) . . . yes
C(64) C(65) H(65) 119.5 . . . no
C(66) C(65) H(65) 119.5 . . . no
C(61) C(66) C(65) 120.4(7) . . . yes
C(61) C(66) H(66) 119.8 . . . no
C(65) C(66) H(66) 119.8 . . . no
P(4) C(67) C(68) 123.5(6) . . . yes
P(4) C(67) C(72) 118.2(6) . . . yes
C(68) C(67) C(72) 118.3(6) . . . yes
C(67) C(68) C(69) 122.7(8) . . . yes
C(67) C(68) H(68) 118.7 . . . no
C(69) C(68) H(68) 118.6 . . . no
C(68) C(69) C(70) 118.6(8) . . . yes
C(68) C(69) H(69) 120.7 . . . no
C(70) C(69) H(69) 120.7 . . . no
C(69) C(70) C(71) 120.2(7) . . . yes
C(69) C(70) H(70) 119.9 . . . no
C(71) C(70) H(70) 119.9 . . . no
C(70) C(71) C(72) 120.0(8) . . . yes
C(70) C(71) H(71) 120.0 . . . no
C(72) C(71) H(71) 120.0 . . . no
C(67) C(72) C(71) 120.2(7) . . . yes
C(67) C(72) H(72) 119.9 . . . no
C(71) C(72) H(72) 119.9 . . . no
C(74) C(73) C(78) 122.8(9) . . . yes
C(74) C(73) C(79) 120.9(9) . . . yes
C(78) C(73) C(79) 116.2(9) . . . yes
C(73) C(74) C(75) 119.9(8) . . . yes
C(73) C(74) H(74) 120.1 . . . no
C(75) C(74) H(74) 120.0 . . . no
C(74) C(75) C(76) 121(1) . . . yes
C(74) C(75) H(75) 119.7 . . . no
C(76) C(75) H(75) 119.7 . . . no
C(75) C(76) C(77) 116(1) . . . yes
C(75) C(76) H(76) 122.1 . . . no
C(77) C(76) H(76) 122.3 . . . no
C(76) C(77) C(78) 127(1) . . . yes
C(76) C(77) H(77) 116.6 . . . no
C(78) C(77) H(77) 116.9 . . . no
C(73) C(78) C(77) 114(1) . . . yes
C(73) C(78) H(78) 123.0 . . . no
C(77) C(78) H(78) 122.9 . . . no
C(73) C(79) H(79c) 109.5 . . . no
C(73) C(79) H(79a) 109.5 . . . no
C(73) C(79) H(80) 109.5 . . . no
H(79c) C(79) H(79a) 109.4 . . . no
H(79c) C(79) H(80) 109.5 . . . no
H(79a) C(79) H(80) 109.4 . . . no
Cl(1) C(82) Cl(1) 180.00 . . 2_657 no
Cl(1) C(82) Cl(2) 115.0(6) . . . yes
Cl(1) C(82) Cl(2) 65.0(6) . . 2_657 no
Cl(1) C(82) Cl(2) 65.0(6) 2_657 . . no
Cl(1) C(82) Cl(2) 115.0(6) 2_657 . 2_657 no
Cl(2) C(82) Cl(2) 180.00 . . 2_657 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg(1) Pd(1) 2.8899(4) . . yes
Hg(1) C(1) 2.099(5) . . yes
Hg(1) C(7) 2.088(6) . . yes
Hg(2) Pd(1) 3.2207(4) . . yes
Hg(2) C(38) 2.084(5) . . yes
Hg(2) C(43) 2.093(5) . . yes
Pd(1) P(1) 2.328(1) . . yes
Pd(1) P(2) 2.356(1) . . yes
Pd(1) P(3) 2.343(1) . . yes
Cl(1) Cl(2) 1.81(2) . 2_657 yes
Cl(1) C(82) 1.64(1) . . yes
Cl(2) C(82) 1.72(1) . . yes
P(1) C(6) 1.844(5) . . yes
P(1) C(13) 1.843(5) . . yes
P(1) C(19) 1.840(5) . . yes
P(2) C(12) 1.839(5) . . yes
P(2) C(25) 1.845(5) . . yes
P(2) C(31) 1.841(5) . . yes
P(3) C(37) 1.837(5) . . yes
P(3) C(49) 1.840(5) . . yes
P(3) C(55) 1.839(6) . . yes
P(4) O(1) 1.474(4) . . yes
P(4) C(44) 1.820(6) . . yes
P(4) C(61) 1.809(7) . . yes
P(4) C(67) 1.804(6) . . yes
C(1) C(2) 1.402(7) . . yes
C(1) C(6) 1.394(7) . . yes
C(2) C(3) 1.387(8) . . yes
C(2) H(2) 0.95 . . no
C(3) C(4) 1.371(9) . . yes
C(3) H(3) 0.95 . . no
C(4) C(5) 1.381(7) . . yes
C(4) H(4) 0.95 . . no
C(5) C(6) 1.399(7) . . yes
C(5) H(5) 0.95 . . no
C(7) C(8) 1.394(7) . . yes
C(7) C(12) 1.411(7) . . yes
C(8) C(9) 1.400(8) . . yes
C(8) H(9) 0.95 . . no
C(9) C(10) 1.367(9) . . yes
C(9) H(10) 0.95 . . no
C(10) C(11) 1.370(8) . . yes
C(10) H(11) 0.95 . . no
C(11) C(12) 1.405(7) . . yes
C(11) H(12) 0.95 . . no
C(13) C(14) 1.394(7) . . yes
C(13) C(18) 1.377(7) . . yes
C(14) C(15) 1.390(8) . . yes
C(14) H(14) 0.95 . . no
C(15) C(16) 1.363(9) . . yes
C(15) H(15) 0.95 . . no
C(16) C(17) 1.357(8) . . yes
C(16) H(16) 0.95 . . no
C(17) C(18) 1.389(7) . . yes
C(17) H(17) 0.95 . . no
C(18) H(18) 0.95 . . no
C(19) C(20) 1.379(7) . . yes
C(19) C(24) 1.391(7) . . yes
C(20) C(21) 1.379(8) . . yes
C(20) H(20) 0.95 . . no
C(21) C(22) 1.385(9) . . yes
C(21) H(21) 0.95 . . no
C(22) C(23) 1.371(8) . . yes
C(22) H(22) 0.95 . . no
C(23) C(24) 1.389(7) . . yes
C(23) H(23) 0.95 . . no
C(24) H(24) 0.95 . . no
C(25) C(26) 1.355(8) . . yes
C(25) C(30) 1.350(8) . . yes
C(26) C(27) 1.390(8) . . yes
C(26) H(26) 0.95 . . no
C(27) C(28) 1.348(9) . . yes
C(27) H(27) 0.95 . . no
C(28) C(29) 1.36(1) . . yes
C(28) H(28) 0.95 . . no
C(29) C(30) 1.388(9) . . yes
C(29) H(29) 0.95 . . no
C(30) H(30) 0.95 . . no
C(31) C(32) 1.384(7) . . yes
C(31) C(36) 1.387(7) . . yes
C(32) C(33) 1.379(9) . . yes
C(32) H(32) 0.95 . . no
C(33) C(34) 1.372(9) . . yes
C(33) H(33) 0.95 . . no
C(34) C(35) 1.357(9) . . yes
C(34) H(34) 0.95 . . no
C(35) C(36) 1.377(8) . . yes
C(35) H(35) 0.95 . . no
C(36) H(36) 0.95 . . no
C(37) C(38) 1.387(7) . . yes
C(37) C(42) 1.388(7) . . yes
C(38) C(39) 1.400(7) . . yes
C(39) C(40) 1.397(8) . . yes
C(39) H(39) 0.95 . . no
C(40) C(41) 1.366(9) . . yes
C(40) H(40) 0.95 . . no
C(41) C(42) 1.372(8) . . yes
C(41) H(41) 0.95 . . no
C(42) H(42) 0.95 . . no
C(43) C(44) 1.395(7) . . yes
C(43) C(48) 1.385(7) . . yes
C(44) C(45) 1.399(8) . . yes
C(45) C(46) 1.372(8) . . yes
C(45) H(45) 0.95 . . no
C(46) C(47) 1.375(9) . . yes
C(46) H(46) 0.95 . . no
C(47) C(48) 1.386(8) . . yes
C(47) H(47) 0.95 . . no
C(48) H(48) 0.95 . . no
C(49) C(50) 1.390(7) . . yes
C(49) C(54) 1.402(8) . . yes
C(50) C(51) 1.372(8) . . yes
C(50) H(50) 0.95 . . no
C(51) C(52) 1.390(9) . . yes
C(51) H(51) 0.95 . . no
C(52) C(53) 1.360(9) . . yes
C(52) H(52) 0.95 . . no
C(53) C(54) 1.389(8) . . yes
C(53) H(53) 0.95 . . no
C(54) H(54) 0.95 . . no
C(55) C(56) 1.397(8) . . yes
C(55) C(60) 1.384(8) . . yes
C(56) C(57) 1.381(8) . . yes
C(56) H(56) 0.95 . . no
C(57) C(58) 1.37(1) . . yes
C(57) H(57) 0.95 . . no
C(58) C(59) 1.38(1) . . yes
C(58) H(58) 0.95 . . no
C(59) C(60) 1.390(9) . . yes
C(59) H(59) 0.95 . . no
C(60) H(60) 0.95 . . no
C(61) C(62) 1.385(9) . . yes
C(61) C(66) 1.392(9) . . yes
C(62) C(63) 1.385(9) . . yes
C(62) H(62) 0.95 . . no
C(63) C(64) 1.38(1) . . yes
C(63) H(63) 0.95 . . no
C(64) C(65) 1.35(1) . . yes
C(64) H(64) 0.95 . . no
C(65) C(66) 1.40(1) . . yes
C(65) H(65) 0.95 . . no
C(66) H(66) 0.95 . . no
C(67) C(68) 1.362(9) . . yes
C(67) C(72) 1.375(9) . . yes
C(68) C(69) 1.381(9) . . yes
C(68) H(68) 0.95 . . no
C(69) C(70) 1.38(1) . . yes
C(69) H(69) 0.95 . . no
C(70) C(71) 1.36(1) . . yes
C(70) H(70) 0.95 . . no
C(71) C(72) 1.41(1) . . yes
C(71) H(71) 0.95 . . no
C(72) H(72) 0.95 . . no
C(73) C(74) 1.38(1) . . yes
C(73) C(78) 1.37(1) . . yes
C(73) C(79) 1.44(1) . . yes
C(74) C(75) 1.39(1) . . yes
C(74) H(74) 0.95 . . no
C(75) C(76) 1.36(1) . . yes
C(75) H(75) 0.95 . . no
C(76) C(77) 1.42(2) . . yes
C(76) H(76) 0.95 . . no
C(77) C(78) 1.36(2) . . yes
C(77) H(77) 0.95 . . no
C(78) H(78) 0.95 . . no
C(79) H(79c) 0.95 . . no
C(79) H(79a) 0.95 . . no
C(79) H(80) 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(4) C(41) 3.542(8) . 2_666 no
C(16) C(42) 3.517(8) . 1_455 no
C(16) C(41) 3.549(9) . 1_455 no
C(72) C(73) 3.58(1) . . no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Hg(1) Pd(1) Hg(2) C(38) . . . . 40.2(2) no
Hg(1) Pd(1) Hg(2) C(43) . . . . -141.7(2) no
Hg(1) Pd(1) P(1) C(6) . . . . 28.1(2) no
Hg(1) Pd(1) P(1) C(13) . . . . -91.2(2) no
Hg(1) Pd(1) P(1) C(19) . . . . 147.2(2) no
Hg(1) Pd(1) P(2) C(12) . . . . -43.4(2) no
Hg(1) Pd(1) P(2) C(25) . . . . 71.8(2) no
Hg(1) Pd(1) P(2) C(31) . . . . -160.8(2) no
Hg(1) Pd(1) P(3) C(37) . . . . -133.3(2) no
Hg(1) Pd(1) P(3) C(49) . . . . -13.3(2) no
Hg(1) Pd(1) P(3) C(55) . . . . 106.4(2) no
Hg(1) C(1) C(2) C(3) . . . . 175.6(4) no
Hg(1) C(1) C(6) P(1) . . . . 2.6(6) no
Hg(1) C(1) C(6) C(5) . . . . -176.7(3) no
Hg(1) C(7) C(8) C(9) . . . . -174.2(4) no
Hg(1) C(7) C(12) P(2) . . . . -2.9(6) no
Hg(1) C(7) C(12) C(11) . . . . 174.7(4) no
Hg(2) Pd(1) Hg(1) C(1) . . . . 34.6(2) no
Hg(2) Pd(1) Hg(1) C(7) . . . . -140.2(2) no
Hg(2) Pd(1) P(1) C(6) . . . . -140.4(2) no
Hg(2) Pd(1) P(1) C(13) . . . . 100.3(2) no
Hg(2) Pd(1) P(1) C(19) . . . . -21.4(2) no
Hg(2) Pd(1) P(2) C(12) . . . . 135.6(2) no
Hg(2) Pd(1) P(2) C(25) . . . . -109.2(2) no
Hg(2) Pd(1) P(2) C(31) . . . . 18.3(2) no
Hg(2) Pd(1) P(3) C(37) . . . . 34.2(2) no
Hg(2) Pd(1) P(3) C(49) . . . . 154.1(2) no
Hg(2) Pd(1) P(3) C(55) . . . . -86.2(2) no
Hg(2) C(38) C(37) P(3) . . . . 6.0(7) no
Hg(2) C(38) C(37) C(42) . . . . -174.7(4) no
Hg(2) C(38) C(39) C(40) . . . . 174.8(5) no
Hg(2) C(43) C(44) P(4) . . . . -10.2(7) no
Hg(2) C(43) C(44) C(45) . . . . 171.2(4) no
Hg(2) C(43) C(48) C(47) . . . . -172.2(5) no
Pd(1) Hg(1) C(1) C(2) . . . . -160.4(4) no
Pd(1) Hg(1) C(1) C(6) . . . . 16.7(4) no
Pd(1) Hg(1) C(7) C(8) . . . . 147.5(4) no
Pd(1) Hg(1) C(7) C(12) . . . . -27.5(4) no
Pd(1) Hg(2) C(38) C(37) . . . . 16.8(5) no
Pd(1) Hg(2) C(38) C(39) . . . . -161.2(4) no
Pd(1) Hg(2) C(43) C(44) . . . . 165.2(4) no
Pd(1) Hg(2) C(43) C(48) . . . . -21.7(5) no
Pd(1) P(1) C(6) C(1) . . . . -27.6(4) no
Pd(1) P(1) C(6) C(5) . . . . 151.7(3) no
Pd(1) P(1) C(13) C(14) . . . . -51.9(5) no
Pd(1) P(1) C(13) C(18) . . . . 126.4(4) no
Pd(1) P(1) C(19) C(20) . . . . 125.1(5) no
Pd(1) P(1) C(19) C(24) . . . . -54.5(4) no
Pd(1) P(2) C(12) C(7) . . . . 41.6(4) no
Pd(1) P(2) C(12) C(11) . . . . -136.1(4) no
Pd(1) P(2) C(25) C(26) . . . . -121.8(5) no
Pd(1) P(2) C(25) C(30) . . . . 60.2(7) no
Pd(1) P(2) C(31) C(32) . . . . -153.8(5) no
Pd(1) P(2) C(31) C(36) . . . . 28.7(5) no
Pd(1) P(3) C(37) C(38) . . . . -37.7(5) no
Pd(1) P(3) C(37) C(42) . . . . 143.0(4) no
Pd(1) P(3) C(49) C(50) . . . . -48.4(5) no
Pd(1) P(3) C(49) C(54) . . . . 134.7(4) no
Pd(1) P(3) C(55) C(56) . . . . -66.2(5) no
Pd(1) P(3) C(55) C(60) . . . . 107.3(5) no
Cl(1) Cl(2) C(82) Cl(2) . 2_657 . . 107.3(5) no
Cl(1) C(82) Cl(1) Cl(2) . . 2_657 . 107.3(5) no
P(1) Pd(1) Hg(1) C(1) . . . . -22.4(1) no
P(1) Pd(1) Hg(1) C(7) . . . . 162.8(1) no
P(1) Pd(1) Hg(2) C(38) . . . . 96.1(2) no
P(1) Pd(1) Hg(2) C(43) . . . . -85.7(2) no
P(1) Pd(1) P(2) C(12) . . . . -115.3(2) no
P(1) Pd(1) P(2) C(25) . . . . 0.0(2) no
P(1) Pd(1) P(2) C(31) . . . . 127.4(2) no
P(1) Pd(1) P(3) C(37) . . . . -48.8(2) no
P(1) Pd(1) P(3) C(49) . . . . 71.2(2) no
P(1) Pd(1) P(3) C(55) . . . . -169.2(2) no
P(1) C(6) C(1) C(2) . . . . 179.8(4) no
P(1) C(6) C(5) C(4) . . . . -178.3(4) no
P(1) C(13) C(14) C(15) . . . . 177.4(5) no
P(1) C(13) C(18) C(17) . . . . -177.3(5) no
P(1) C(19) C(20) C(21) . . . . 179.8(5) no
P(1) C(19) C(24) C(23) . . . . 179.5(4) no
P(2) Pd(1) Hg(1) C(1) . . . . -149.2(1) no
P(2) Pd(1) Hg(1) C(7) . . . . 36.0(1) no
P(2) Pd(1) Hg(2) C(38) . . . . -135.8(2) no
P(2) Pd(1) Hg(2) C(43) . . . . 42.4(2) no
P(2) Pd(1) P(1) C(6) . . . . 98.9(2) no
P(2) Pd(1) P(1) C(13) . . . . -20.4(2) no
P(2) Pd(1) P(1) C(19) . . . . -142.1(2) no
P(2) Pd(1) P(3) C(37) . . . . 145.2(2) no
P(2) Pd(1) P(3) C(49) . . . . -94.8(2) no
P(2) Pd(1) P(3) C(55) . . . . 24.8(2) no
P(2) C(12) C(7) C(8) . . . . -178.2(4) no
P(2) C(12) C(11) C(10) . . . . 178.3(5) no
P(2) C(25) C(26) C(27) . . . . -178.7(5) no
P(2) C(25) C(30) C(29) . . . . 179.2(7) no
P(2) C(31) C(32) C(33) . . . . -178.7(5) no
P(2) C(31) C(36) C(35) . . . . 177.3(5) no
P(3) Pd(1) Hg(1) C(1) . . . . 97.4(1) no
P(3) Pd(1) Hg(1) C(7) . . . . -77.4(1) no
P(3) Pd(1) Hg(2) C(38) . . . . -25.0(2) no
P(3) Pd(1) Hg(2) C(43) . . . . 153.1(2) no
P(3) Pd(1) P(1) C(6) . . . . -65.7(2) no
P(3) Pd(1) P(1) C(13) . . . . 175.0(2) no
P(3) Pd(1) P(1) C(19) . . . . 53.3(2) no
P(3) Pd(1) P(2) C(12) . . . . 50.2(2) no
P(3) Pd(1) P(2) C(25) . . . . 165.4(2) no
P(3) Pd(1) P(2) C(31) . . . . -67.2(2) no
P(3) C(37) C(38) C(39) . . . . -176.0(4) no
P(3) C(37) C(42) C(41) . . . . 178.6(5) no
P(3) C(49) C(50) C(51) . . . . -179.3(4) no
P(3) C(49) C(54) C(53) . . . . -179.8(5) no
P(3) C(55) C(56) C(57) . . . . 174.5(5) no
P(3) C(55) C(60) C(59) . . . . -172.3(5) no
P(4) C(44) C(43) C(48) . . . . 176.5(4) no
P(4) C(44) C(45) C(46) . . . . -177.4(5) no
P(4) C(61) C(62) C(63) . . . . -175.8(5) no
P(4) C(61) C(66) C(65) . . . . 175.1(6) no
P(4) C(67) C(68) C(69) . . . . -178.7(7) no
P(4) C(67) C(72) C(71) . . . . 179.9(6) no
O(1) P(4) C(44) C(43) . . . . 23.7(6) no
O(1) P(4) C(44) C(45) . . . . -157.6(5) no
O(1) P(4) C(61) C(62) . . . . -133.0(5) no
O(1) P(4) C(61) C(66) . . . . 49.9(6) no
O(1) P(4) C(67) C(68) . . . . -145.9(6) no
O(1) P(4) C(67) C(72) . . . . 33.5(6) no
C(1) Hg(1) C(7) C(8) . . . . 29(2) no
C(1) Hg(1) C(7) C(12) . . . . -146(2) no
C(1) C(2) C(3) C(4) . . . . 1.3(9) no
C(1) C(6) P(1) C(13) . . . . 101.0(4) no
C(1) C(6) P(1) C(19) . . . . -154.6(4) no
C(1) C(6) C(5) C(4) . . . . 0.9(7) no
C(2) C(1) Hg(1) C(7) . . . . -42(2) no
C(2) C(1) C(6) C(5) . . . . 0.6(7) no
C(2) C(3) C(4) C(5) . . . . 0.3(9) no
C(3) C(2) C(1) C(6) . . . . -1.7(8) no
C(3) C(4) C(5) C(6) . . . . -1.3(8) no
C(5) C(6) P(1) C(13) . . . . -79.7(4) no
C(5) C(6) P(1) C(19) . . . . 24.6(4) no
C(6) P(1) C(13) C(14) . . . . -177.5(5) no
C(6) P(1) C(13) C(18) . . . . 0.8(5) no
C(6) P(1) C(19) C(20) . . . . -109.7(5) no
C(6) P(1) C(19) C(24) . . . . 70.6(4) no
C(6) C(1) Hg(1) C(7) . . . . 135(2) no
C(7) C(8) C(9) C(10) . . . . -1.7(9) no
C(7) C(12) P(2) C(25) . . . . -86.9(4) no
C(7) C(12) P(2) C(31) . . . . 169.6(4) no
C(7) C(12) C(11) C(10) . . . . 0.7(8) no
C(8) C(7) C(12) C(11) . . . . -0.5(7) no
C(8) C(9) C(10) C(11) . . . . 2(1) no
C(9) C(8) C(7) C(12) . . . . 1.0(8) no
C(9) C(10) C(11) C(12) . . . . -1.4(9) no
C(11) C(12) P(2) C(25) . . . . 95.4(5) no
C(11) C(12) P(2) C(31) . . . . -8.0(5) no
C(12) P(2) C(25) C(26) . . . . -3.5(6) no
C(12) P(2) C(25) C(30) . . . . 178.6(6) no
C(12) P(2) C(31) C(32) . . . . 86.9(5) no
C(12) P(2) C(31) C(36) . . . . -90.6(5) no
C(13) P(1) C(19) C(20) . . . . -5.3(5) no
C(13) P(1) C(19) C(24) . . . . 175.1(4) no
C(13) C(14) C(15) C(16) . . . . 0(1) no
C(13) C(18) C(17) C(16) . . . . 0(1) no
C(14) C(13) P(1) C(19) . . . . 77.4(5) no
C(14) C(13) C(18) C(17) . . . . 1.0(9) no
C(14) C(15) C(16) C(17) . . . . 1(1) no
C(15) C(14) C(13) C(18) . . . . -1(1) no
C(15) C(16) C(17) C(18) . . . . -1(1) no
C(18) C(13) P(1) C(19) . . . . -104.3(5) no
C(19) C(20) C(21) C(22) . . . . 2(1) no
C(19) C(24) C(23) C(22) . . . . -0.6(9) no
C(20) C(19) C(24) C(23) . . . . -0.2(8) no
C(20) C(21) C(22) C(23) . . . . -3(1) no
C(21) C(20) C(19) C(24) . . . . -0.6(9) no
C(21) C(22) C(23) C(24) . . . . 2(1) no
C(25) P(2) C(31) C(32) . . . . -17.1(6) no
C(25) P(2) C(31) C(36) . . . . 165.4(5) no
C(25) C(26) C(27) C(28) . . . . 0(1) no
C(25) C(30) C(29) C(28) . . . . 0(2) no
C(26) C(25) P(2) C(31) . . . . 102.3(6) no
C(26) C(25) C(30) C(29) . . . . 1(1) no
C(26) C(27) C(28) C(29) . . . . 1(1) no
C(27) C(26) C(25) C(30) . . . . -1(1) no
C(27) C(28) C(29) C(30) . . . . -1(1) no
C(30) C(25) P(2) C(31) . . . . -75.6(6) no
C(31) C(32) C(33) C(34) . . . . 2(1) no
C(31) C(36) C(35) C(34) . . . . 1(1) no
C(32) C(31) C(36) C(35) . . . . 0(1) no
C(32) C(33) C(34) C(35) . . . . -2(1) no
C(33) C(32) C(31) C(36) . . . . -1(1) no
C(33) C(34) C(35) C(36) . . . . 0(1) no
C(37) P(3) C(49) C(50) . . . . 79.1(4) no
C(37) P(3) C(49) C(54) . . . . -97.8(5) no
C(37) P(3) C(55) C(56) . . . . 166.2(4) no
C(37) P(3) C(55) C(60) . . . . -20.3(5) no
C(37) C(38) Hg(2) C(43) . . . . -149(1) no
C(37) C(38) C(39) C(40) . . . . -3.4(9) no
C(37) C(42) C(41) C(40) . . . . -2(1) no
C(38) Hg(2) C(43) C(44) . . . . -29(2) no
C(38) Hg(2) C(43) C(48) . . . . 144(2) no
C(38) C(37) P(3) C(49) . . . . -165.1(4) no
C(38) C(37) P(3) C(55) . . . . 89.7(5) no
C(38) C(37) C(42) C(41) . . . . -0.7(9) no
C(38) C(39) C(40) C(41) . . . . 1(1) no
C(39) C(38) Hg(2) C(43) . . . . 33(2) no
C(39) C(38) C(37) C(42) . . . . 3.3(8) no
C(39) C(40) C(41) C(42) . . . . 2(1) no
C(42) C(37) P(3) C(49) . . . . 15.6(5) no
C(42) C(37) P(3) C(55) . . . . -89.6(5) no
C(43) C(44) P(4) C(61) . . . . -101.1(5) no
C(43) C(44) P(4) C(67) . . . . 148.3(5) no
C(43) C(44) C(45) C(46) . . . . 1(1) no
C(43) C(48) C(47) C(46) . . . . 1(1) no
C(44) P(4) C(61) C(62) . . . . -8.0(6) no
C(44) P(4) C(61) C(66) . . . . 175.0(5) no
C(44) P(4) C(67) C(68) . . . . 89.0(7) no
C(44) P(4) C(67) C(72) . . . . -91.6(6) no
C(44) C(43) C(48) C(47) . . . . 1.2(9) no
C(44) C(45) C(46) C(47) . . . . 1(1) no
C(45) C(44) P(4) C(61) . . . . 77.6(5) no
C(45) C(44) P(4) C(67) . . . . -33.0(6) no
C(45) C(44) C(43) C(48) . . . . -2.2(9) no
C(45) C(46) C(47) C(48) . . . . -2(1) no
C(49) P(3) C(55) C(56) . . . . 60.9(5) no
C(49) P(3) C(55) C(60) . . . . -125.5(5) no
C(49) C(50) C(51) C(52) . . . . 0.4(9) no
C(49) C(54) C(53) C(52) . . . . -3(1) no
C(50) C(49) P(3) C(55) . . . . -175.3(4) no
C(50) C(49) C(54) C(53) . . . . 3.2(8) no
C(50) C(51) C(52) C(53) . . . . 0.3(9) no
C(51) C(50) C(49) C(54) . . . . -2.1(8) no
C(51) C(52) C(53) C(54) . . . . 1(1) no
C(54) C(49) P(3) C(55) . . . . 7.8(5) no
C(55) C(56) C(57) C(58) . . . . -2(1) no
C(55) C(60) C(59) C(58) . . . . -2(1) no
C(56) C(55) C(60) C(59) . . . . 1.2(9) no
C(56) C(57) C(58) C(59) . . . . 1(1) no
C(57) C(56) C(55) C(60) . . . . 0.6(9) no
C(57) C(58) C(59) C(60) . . . . 1(1) no
C(61) P(4) C(67) C(68) . . . . -23.0(7) no
C(61) P(4) C(67) C(72) . . . . 156.4(5) no
C(61) C(62) C(63) C(64) . . . . -1(1) no
C(61) C(66) C(65) C(64) . . . . 3(1) no
C(62) C(61) P(4) C(67) . . . . 104.3(6) no
C(62) C(61) C(66) C(65) . . . . -2(1) no
C(62) C(63) C(64) C(65) . . . . 2(1) no
C(63) C(62) C(61) C(66) . . . . 1(1) no
C(63) C(64) C(65) C(66) . . . . -2(1) no
C(66) C(61) P(4) C(67) . . . . -72.7(6) no
C(67) C(68) C(69) C(70) . . . . -1(1) no
C(67) C(72) C(71) C(70) . . . . -1(1) no
C(68) C(67) C(72) C(71) . . . . -1(1) no
C(68) C(69) C(70) C(71) . . . . -1(1) no
C(69) C(68) C(67) C(72) . . . . 2(1) no
C(69) C(70) C(71) C(72) . . . . 2(1) no
C(73) C(74) C(75) C(76) . . . . 1(2) no
C(73) C(78) C(77) C(76) . . . . -8(2) no
C(74) C(73) C(78) C(77) . . . . 6(2) no
C(74) C(75) C(76) C(77) . . . . -1(2) no
C(75) C(74) C(73) C(78) . . . . -3(2) no
C(75) C(74) C(73) C(79) . . . . 179.8(9) no
C(75) C(76) C(77) C(78) . . . . 5(3) no
C(77) C(78) C(73) C(79) . . . . -177(1) no
