#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303906.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_4303906
loop_
_publ_author_name
'Jari Konu'
'Heikki M. Tuononen'
'Tristram Chivers'
_publ_section_title
;
Structural and Spectroscopic Studies of the PCP-Bridged Heavy
Chalcogen-Centered Monoanions [HC(PPh2E)(PPh2)]- (E = Se, Te) and
[HC(PR2E)2]- (E = Se, Te, R = Ph; E = Se, R =iPr): Homoleptic Group 12
Complexes and One-Electron Oxidation of [HC(PR2Se)2]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11788
_journal_page_last               11798
_journal_paper_doi               10.1021/ic901878h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C50 H42 Hg P4 Se4'
_chemical_formula_sum            'C50 H42 Hg P4 Se4'
_chemical_formula_weight         1283.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.45(2)
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                93.71(3)
_cell_formula_units_Z            2
_cell_length_a                   10.354(2)
_cell_length_b                   14.489(3)
_cell_length_c                   16.695(3)
_cell_measurement_reflns_used    15466
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.37
_cell_volume                     2310.0(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX v1.70-01 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15466
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.656
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.3495
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+31.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                6502
_reflns_number_total             8106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901878h_si_001_6.cif
_cod_data_source_block           compound_9b
_cod_database_code               4303906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.72577(4) 0.40237(3) 0.20224(2) 0.02709(13) Uani 1 1 d . . .
Se1 Se 0.81726(10) 0.23622(7) 0.10577(6) 0.0264(2) Uani 1 1 d . . .
Se2 Se 0.58900(9) 0.37161(7) 0.32093(6) 0.0255(2) Uani 1 1 d . . .
Se4 Se 0.92297(10) 0.52605(8) 0.30749(6) 0.0287(2) Uani 1 1 d . . .
Se3 Se 0.59833(10) 0.49268(8) 0.11542(6) 0.0288(2) Uani 1 1 d . . .
P1 P 0.8194(2) 0.17879(18) 0.21077(14) 0.0202(5) Uani 1 1 d . . .
P2 P 0.5419(2) 0.21290(18) 0.25236(14) 0.0204(5) Uani 1 1 d . . .
P3 P 0.6170(2) 0.63731(18) 0.22384(14) 0.0203(5) Uani 1 1 d . . .
P4 P 0.9155(2) 0.65250(18) 0.26729(14) 0.0211(5) Uani 1 1 d . . .
C1 C 0.6708(9) 0.1419(7) 0.2360(6) 0.026(2) Uani 1 1 d . . .
H1 H 0.6599 0.0787 0.2411 0.031 Uiso 1 1 calc R . .
C2 C 0.7676(9) 0.7001(8) 0.2620(6) 0.026(2) Uani 1 1 d . . .
H2 H 0.7710 0.7707 0.2833 0.032 Uiso 1 1 calc R . .
C100 C 0.9093(9) 0.0684(8) 0.1838(6) 0.029(2) Uani 1 1 d . . .
C101 C 0.9003(9) 0.0103(8) 0.2319(6) 0.028(2) Uani 1 1 d . . .
H101 H 0.8407 0.0227 0.2740 0.034 Uiso 1 1 calc R . .
C102 C 0.9785(11) -0.0673(9) 0.2193(8) 0.044(3) Uani 1 1 d . . .
H102 H 0.9714 -0.1080 0.2525 0.052 Uiso 1 1 calc R . .
C103 C 1.0654(11) -0.0853(10) 0.1594(8) 0.045(3) Uani 1 1 d . . .
H103 H 1.1181 -0.1386 0.1507 0.054 Uiso 1 1 calc R . .
C104 C 1.0762(10) -0.0253(8) 0.1115(7) 0.036(3) Uani 1 1 d . . .
H104 H 1.1370 -0.0375 0.0702 0.043 Uiso 1 1 calc R . .
C105 C 0.9991(9) 0.0526(8) 0.1232(6) 0.032(2) Uani 1 1 d . . .
H105 H 1.0072 0.0942 0.0908 0.038 Uiso 1 1 calc R . .
C106 C 0.9255(9) 0.2673(7) 0.3046(6) 0.025(2) Uani 1 1 d . . .
C107 C 1.0466(9) 0.3055(7) 0.2928(7) 0.029(2) Uani 1 1 d . . .
H107 H 1.0704 0.2908 0.2361 0.035 Uiso 1 1 calc R . .
C108 C 1.1319(11) 0.3652(8) 0.3647(8) 0.041(3) Uani 1 1 d . . .
H108 H 1.2155 0.3900 0.3575 0.049 Uiso 1 1 calc R . .
C109 C 1.0946(12) 0.3885(8) 0.4473(7) 0.043(3) Uani 1 1 d . . .
H109 H 1.1522 0.4303 0.4965 0.052 Uiso 1 1 calc R . .
C110 C 0.9749(11) 0.3515(9) 0.4579(7) 0.044(3) Uani 1 1 d . . .
H110 H 0.9498 0.3681 0.5145 0.052 Uiso 1 1 calc R . .
C111 C 0.8904(10) 0.2903(8) 0.3872(6) 0.032(2) Uani 1 1 d . . .
H111 H 0.8082 0.2640 0.3952 0.039 Uiso 1 1 calc R . .
C200 C 0.4423(9) 0.1667(7) 0.3179(6) 0.023(2) Uani 1 1 d . . .
C201 C 0.5041(11) 0.1409(9) 0.3824(7) 0.042(3) Uani 1 1 d . . .
H201 H 0.5964 0.1433 0.3898 0.051 Uiso 1 1 calc R . .
C202 C 0.4302(12) 0.1117(10) 0.4360(8) 0.046(3) Uani 1 1 d . . .
H202 H 0.4721 0.0948 0.4808 0.055 Uiso 1 1 calc R . .
C203 C 0.2951(12) 0.1071(9) 0.4245(8) 0.045(3) Uani 1 1 d . . .
H203 H 0.2449 0.0879 0.4618 0.053 Uiso 1 1 calc R . .
C204 C 0.2349(11) 0.1303(10) 0.3595(8) 0.044(3) Uani 1 1 d . . .
H204 H 0.1424 0.1253 0.3509 0.053 Uiso 1 1 calc R . .
C205 C 0.3066(9) 0.1612(9) 0.3056(7) 0.035(2) Uani 1 1 d . . .
H205 H 0.2640 0.1782 0.2610 0.042 Uiso 1 1 calc R . .
C206 C 0.4329(9) 0.1910(7) 0.1530(5) 0.0210(19) Uani 1 1 d . . .
C207 C 0.4172(9) 0.0984(7) 0.0877(6) 0.028(2) Uani 1 1 d . . .
H207 H 0.4649 0.0466 0.0929 0.033 Uiso 1 1 calc R . .
C208 C 0.3298(11) 0.0807(10) 0.0129(7) 0.044(3) Uani 1 1 d . . .
H208 H 0.3198 0.0171 -0.0329 0.053 Uiso 1 1 calc R . .
C209 C 0.2586(11) 0.1555(10) 0.0059(7) 0.042(3) Uani 1 1 d . . .
H209 H 0.1973 0.1425 -0.0437 0.051 Uiso 1 1 calc R . .
C210 C 0.2766(11) 0.2490(10) 0.0710(8) 0.049(3) Uani 1 1 d . . .
H210 H 0.2297 0.3011 0.0655 0.059 Uiso 1 1 calc R . .
C211 C 0.3640(11) 0.2668(8) 0.1447(7) 0.037(3) Uani 1 1 d . . .
H211 H 0.3764 0.3311 0.1895 0.044 Uiso 1 1 calc R . .
C300 C 0.5306(9) 0.6215(7) 0.3092(6) 0.022(2) Uani 1 1 d . . .
C301 C 0.5957(10) 0.6379(7) 0.3891(6) 0.028(2) Uani 1 1 d . . .
H301 H 0.6865 0.6587 0.4008 0.034 Uiso 1 1 calc R . .
C302 C 0.5275(10) 0.6236(8) 0.4536(6) 0.034(2) Uani 1 1 d . . .
H302 H 0.5731 0.6331 0.5083 0.041 Uiso 1 1 calc R . .
C303 C 0.3964(10) 0.5964(9) 0.4385(7) 0.037(3) Uani 1 1 d . . .
H303 H 0.3502 0.5885 0.4827 0.044 Uiso 1 1 calc R . .
C304 C 0.3315(11) 0.5803(9) 0.3575(7) 0.043(3) Uani 1 1 d . . .
H304 H 0.2400 0.5622 0.3468 0.052 Uiso 1 1 calc R . .
C305 C 0.3979(9) 0.5901(9) 0.2920(7) 0.037(3) Uani 1 1 d . . .
H305 H 0.3533 0.5756 0.2359 0.044 Uiso 1 1 calc R . .
C306 C 0.5250(9) 0.7196(7) 0.1862(6) 0.025(2) Uani 1 1 d . . .
C307 C 0.4741(11) 0.8001(9) 0.2462(7) 0.038(3) Uani 1 1 d . . .
H307 H 0.4831 0.8100 0.3060 0.046 Uiso 1 1 calc R . .
C308 C 0.4117(13) 0.8640(10) 0.2178(10) 0.059(4) Uani 1 1 d . . .
H308 H 0.3743 0.9174 0.2579 0.070 Uiso 1 1 calc R . .
C309 C 0.4016(10) 0.8527(10) 0.1307(8) 0.043(3) Uani 1 1 d . . .
H309 H 0.3591 0.8983 0.1115 0.051 Uiso 1 1 calc R . .
C310 C 0.4531(11) 0.7757(9) 0.0746(7) 0.041(3) Uani 1 1 d . . .
H310 H 0.4477 0.7685 0.0155 0.049 Uiso 1 1 calc R . .
C311 C 0.5144(10) 0.7058(9) 0.0997(7) 0.036(3) Uani 1 1 d . . .
H311 H 0.5476 0.6506 0.0585 0.043 Uiso 1 1 calc R . .
C400 C 1.0213(9) 0.7539(7) 0.3506(6) 0.024(2) Uani 1 1 d . . .
C401 C 0.9743(11) 0.8047(9) 0.4273(7) 0.043(3) Uani 1 1 d . . .
H401 H 0.8860 0.7900 0.4340 0.051 Uiso 1 1 calc R . .
C402 C 1.0542(12) 0.8778(10) 0.4959(7) 0.050(3) Uani 1 1 d . . .
H402 H 1.0200 0.9117 0.5487 0.060 Uiso 1 1 calc R . .
C403 C 1.1815(11) 0.9011(9) 0.4874(7) 0.041(3) Uani 1 1 d . . .
H403 H 1.2362 0.9504 0.5340 0.049 Uiso 1 1 calc R . .
C404 C 1.2281(11) 0.8518(10) 0.4105(9) 0.056(4) Uani 1 1 d . . .
H404 H 1.3159 0.8681 0.4040 0.067 Uiso 1 1 calc R . .
C405 C 1.1503(10) 0.7783(9) 0.3416(7) 0.044(3) Uani 1 1 d . . .
H405 H 1.1849 0.7451 0.2888 0.053 Uiso 1 1 calc R . .
C406 C 0.9930(8) 0.6264(7) 0.1696(5) 0.022(2) Uani 1 1 d . . .
C407 C 1.0972(9) 0.5687(8) 0.1545(6) 0.030(2) Uani 1 1 d . . .
H407 H 1.1223 0.5361 0.1926 0.036 Uiso 1 1 calc R . .
C408 C 1.1639(10) 0.5587(9) 0.0845(7) 0.042(3) Uani 1 1 d . . .
H408 H 1.2373 0.5216 0.0761 0.050 Uiso 1 1 calc R . .
C409 C 1.1259(11) 0.6018(9) 0.0268(7) 0.041(3) Uani 1 1 d . . .
H409 H 1.1723 0.5941 -0.0215 0.049 Uiso 1 1 calc R . .
C410 C 1.0213(12) 0.6555(9) 0.0391(7) 0.041(3) Uani 1 1 d . . .
H410 H 0.9942 0.6846 -0.0014 0.049 Uiso 1 1 calc R . .
C411 C 0.9534(10) 0.6683(9) 0.1106(6) 0.035(2) Uani 1 1 d . . .
H411 H 0.8803 0.7057 0.1186 0.042 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se3 Hg1 Se1 114.97(4) . . ?
Se3 Hg1 Se4 109.79(4) . . ?
Se1 Hg1 Se4 108.72(4) . . ?
Se3 Hg1 Se2 112.15(4) . . ?
Se1 Hg1 Se2 110.88(4) . . ?
Se4 Hg1 Se2 99.13(4) . . ?
P1 Se1 Hg1 91.67(7) . . ?
P2 Se2 Hg1 96.40(7) . . ?
P4 Se4 Hg1 101.00(7) . . ?
P3 Se3 Hg1 94.98(7) . . ?
C1 P1 C106 113.7(4) . . ?
C1 P1 C100 105.1(5) . . ?
C106 P1 C100 101.2(4) . . ?
C1 P1 Se1 117.7(3) . . ?
C106 P1 Se1 108.0(3) . . ?
C100 P1 Se1 109.8(3) . . ?
C1 P2 C200 104.8(5) . . ?
C1 P2 C206 113.7(4) . . ?
C200 P2 C206 104.2(4) . . ?
C1 P2 Se2 116.5(3) . . ?
C200 P2 Se2 107.6(3) . . ?
C206 P2 Se2 109.0(3) . . ?
C2 P3 C300 112.4(5) . . ?
C2 P3 C306 105.0(5) . . ?
C300 P3 C306 105.2(4) . . ?
C2 P3 Se3 118.8(3) . . ?
C300 P3 Se3 107.8(3) . . ?
C306 P3 Se3 106.6(3) . . ?
C2 P4 C406 113.2(4) . . ?
C2 P4 C400 104.8(5) . . ?
C406 P4 C400 105.3(4) . . ?
C2 P4 Se4 118.1(4) . . ?
C406 P4 Se4 109.0(3) . . ?
C400 P4 Se4 105.3(3) . . ?
P2 C1 P1 123.7(6) . . ?
P2 C1 H1 118.1 . . ?
P1 C1 H1 118.1 . . ?
P3 C2 P4 128.6(6) . . ?
P3 C2 H2 115.7 . . ?
P4 C2 H2 115.7 . . ?
C101 C100 C105 120.7(9) . . ?
C101 C100 P1 118.7(7) . . ?
C105 C100 P1 120.0(8) . . ?
C100 C101 C102 119.9(9) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C103 C102 C101 120.5(11) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 C104 119.6(11) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C105 120.7(10) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C100 118.5(10) . . ?
C104 C105 H105 120.7 . . ?
C100 C105 H105 120.7 . . ?
C111 C106 C107 120.0(9) . . ?
C111 C106 P1 120.3(8) . . ?
C107 C106 P1 119.5(7) . . ?
C108 C107 C106 119.4(10) . . ?
C108 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C107 C108 C109 119.8(11) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C110 C109 C108 120.2(10) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C109 C110 C111 120.6(10) . . ?
C109 C110 H110 119.7 . . ?
C111 C110 H110 119.7 . . ?
C110 C111 C106 119.9(10) . . ?
C110 C111 H111 120.0 . . ?
C106 C111 H111 120.0 . . ?
C201 C200 C205 120.4(9) . . ?
C201 C200 P2 118.7(7) . . ?
C205 C200 P2 120.8(7) . . ?
C200 C201 C202 119.4(10) . . ?
C200 C201 H201 120.3 . . ?
C202 C201 H201 120.3 . . ?
C201 C202 C203 120.4(11) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C204 C203 C202 119.9(10) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C205 121.0(10) . . ?
C203 C204 H204 119.5 . . ?
C205 C204 H204 119.5 . . ?
C204 C205 C200 118.9(10) . . ?
C204 C205 H205 120.5 . . ?
C200 C205 H205 120.5 . . ?
C207 C206 C211 120.0(9) . . ?
C207 C206 P2 119.6(7) . . ?
C211 C206 P2 120.3(7) . . ?
C206 C207 C208 119.6(10) . . ?
C206 C207 H207 120.2 . . ?
C208 C207 H207 120.2 . . ?
C209 C208 C207 120.3(11) . . ?
C209 C208 H208 119.9 . . ?
C207 C208 H208 119.9 . . ?
C210 C209 C208 119.9(10) . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C211 119.8(11) . . ?
C209 C210 H210 120.1 . . ?
C211 C210 H210 120.1 . . ?
C206 C211 C210 120.4(10) . . ?
C206 C211 H211 119.8 . . ?
C210 C211 H211 119.8 . . ?
C301 C300 C305 120.1(8) . . ?
C301 C300 P3 120.7(7) . . ?
C305 C300 P3 119.2(7) . . ?
C300 C301 C302 119.7(9) . . ?
C300 C301 H301 120.1 . . ?
C302 C301 H301 120.1 . . ?
C303 C302 C301 120.7(9) . . ?
C303 C302 H302 119.6 . . ?
C301 C302 H302 119.6 . . ?
C302 C303 C304 119.0(9) . . ?
C302 C303 H303 120.5 . . ?
C304 C303 H303 120.5 . . ?
C305 C304 C303 121.1(10) . . ?
C305 C304 H304 119.4 . . ?
C303 C304 H304 119.4 . . ?
C304 C305 C300 119.2(9) . . ?
C304 C305 H305 120.4 . . ?
C300 C305 H305 120.4 . . ?
C311 C306 C307 120.9(9) . . ?
C311 C306 P3 119.3(8) . . ?
C307 C306 P3 119.7(7) . . ?
C308 C307 C306 119.0(11) . . ?
C308 C307 H307 120.5 . . ?
C306 C307 H307 120.5 . . ?
C307 C308 C309 121.3(12) . . ?
C307 C308 H308 119.4 . . ?
C309 C308 H308 119.4 . . ?
C310 C309 C308 118.5(11) . . ?
C310 C309 H309 120.7 . . ?
C308 C309 H309 120.7 . . ?
C309 C310 C311 122.7(10) . . ?
C309 C310 H310 118.7 . . ?
C311 C310 H310 118.7 . . ?
C306 C311 C310 117.6(10) . . ?
C306 C311 H311 121.2 . . ?
C310 C311 H311 121.2 . . ?
C401 C400 C405 118.5(9) . . ?
C401 C400 P4 118.6(8) . . ?
C405 C400 P4 122.8(8) . . ?
C400 C401 C402 121.0(10) . . ?
C400 C401 H401 119.5 . . ?
C402 C401 H401 119.5 . . ?
C403 C402 C401 120.5(10) . . ?
C403 C402 H402 119.8 . . ?
C401 C402 H402 119.8 . . ?
C404 C403 C402 118.7(10) . . ?
C404 C403 H403 120.7 . . ?
C402 C403 H403 120.7 . . ?
C403 C404 C405 121.8(11) . . ?
C403 C404 H404 119.1 . . ?
C405 C404 H404 119.1 . . ?
C404 C405 C400 119.5(10) . . ?
C404 C405 H405 120.2 . . ?
C400 C405 H405 120.2 . . ?
C411 C406 C407 118.9(9) . . ?
C411 C406 P4 119.9(7) . . ?
C407 C406 P4 121.1(7) . . ?
C408 C407 C406 120.1(10) . . ?
C408 C407 H407 119.9 . . ?
C406 C407 H407 119.9 . . ?
C409 C408 C407 120.8(10) . . ?
C409 C408 H408 119.6 . . ?
C407 C408 H408 119.6 . . ?
C410 C409 C408 119.7(10) . . ?
C410 C409 H409 120.2 . . ?
C408 C409 H409 120.2 . . ?
C409 C410 C411 120.6(11) . . ?
C409 C410 H410 119.7 . . ?
C411 C410 H410 119.7 . . ?
C406 C411 C410 119.7(11) . . ?
C406 C411 H411 120.1 . . ?
C410 C411 H411 120.1 . . ?
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 Se3 2.6148(12) . ?
Hg1 Se1 2.6473(14) . ?
Hg1 Se4 2.6604(16) . ?
Hg1 Se2 2.6790(12) . ?
Se1 P1 2.197(3) . ?
Se2 P2 2.161(3) . ?
Se4 P4 2.173(3) . ?
Se3 P3 2.195(3) . ?
P1 C1 1.732(10) . ?
P1 C106 1.833(10) . ?
P1 C100 1.835(10) . ?
P2 C1 1.717(10) . ?
P2 C200 1.831(9) . ?
P2 C206 1.836(9) . ?
P3 C2 1.699(10) . ?
P3 C300 1.821(8) . ?
P3 C306 1.822(9) . ?
P4 C2 1.727(9) . ?
P4 C406 1.806(9) . ?
P4 C400 1.825(10) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C100 C101 1.364(14) . ?
C100 C105 1.400(14) . ?
C101 C102 1.392(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.367(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(14) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.381(14) . ?
C106 C107 1.397(14) . ?
C107 C108 1.389(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.390(17) . ?
C108 H108 0.9500 . ?
C109 C110 1.370(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.379(14) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C200 C201 1.384(14) . ?
C200 C205 1.395(13) . ?
C201 C202 1.384(15) . ?
C201 H201 0.9500 . ?
C202 C203 1.390(16) . ?
C202 H202 0.9500 . ?
C203 C204 1.363(17) . ?
C203 H203 0.9500 . ?
C204 C205 1.388(15) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.374(13) . ?
C206 C211 1.389(14) . ?
C207 C208 1.410(15) . ?
C207 H207 0.9500 . ?
C208 C209 1.383(17) . ?
C208 H208 0.9500 . ?
C209 C210 1.382(17) . ?
C209 H209 0.9500 . ?
C210 C211 1.396(15) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C300 C301 1.373(13) . ?
C300 C305 1.391(13) . ?
C301 C302 1.404(14) . ?
C301 H301 0.9500 . ?
C302 C303 1.364(15) . ?
C302 H302 0.9500 . ?
C303 C304 1.389(15) . ?
C303 H303 0.9500 . ?
C304 C305 1.385(15) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C311 1.378(14) . ?
C306 C307 1.399(14) . ?
C307 C308 1.358(16) . ?
C307 H307 0.9500 . ?
C308 C309 1.395(18) . ?
C308 H308 0.9500 . ?
C309 C310 1.343(17) . ?
C309 H309 0.9500 . ?
C310 C311 1.397(15) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C400 C401 1.373(14) . ?
C400 C405 1.394(14) . ?
C401 C402 1.398(16) . ?
C401 H401 0.9500 . ?
C402 C403 1.371(16) . ?
C402 H402 0.9500 . ?
C403 C404 1.369(16) . ?
C403 H403 0.9500 . ?
C404 C405 1.393(16) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C411 1.381(14) . ?
C406 C407 1.390(13) . ?
C407 C408 1.376(14) . ?
C407 H407 0.9500 . ?
C408 C409 1.370(17) . ?
C408 H408 0.9500 . ?
C409 C410 1.360(16) . ?
C409 H409 0.9500 . ?
C410 C411 1.398(14) . ?
C410 H410 0.9500 . ?
C411 H411 0.9500 . ?
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
Se3 Hg1 Se1 P1 -155.55(7) . . . . ?
Se4 Hg1 Se1 P1 80.94(8) . . . . ?
Se2 Hg1 Se1 P1 -27.03(7) . . . . ?
Se3 Hg1 Se2 P2 106.59(8) . . . . ?
Se1 Hg1 Se2 P2 -23.43(8) . . . . ?
Se4 Hg1 Se2 P2 -137.58(7) . . . . ?
Se3 Hg1 Se4 P4 -6.93(8) . . . . ?
Se1 Hg1 Se4 P4 119.63(7) . . . . ?
Se2 Hg1 Se4 P4 -124.56(7) . . . . ?
Se1 Hg1 Se3 P3 -160.73(7) . . . . ?
Se4 Hg1 Se3 P3 -37.79(8) . . . . ?
Se2 Hg1 Se3 P3 71.39(8) . . . . ?
Hg1 Se1 P1 C1 71.2(4) . . . . ?
Hg1 Se1 P1 C106 -59.2(3) . . . . ?
Hg1 Se1 P1 C100 -168.7(3) . . . . ?
Hg1 Se2 P2 C1 63.7(4) . . . . ?
Hg1 Se2 P2 C200 -179.1(3) . . . . ?
Hg1 Se2 P2 C206 -66.6(3) . . . . ?
Hg1 Se3 P3 C2 65.8(4) . . . . ?
Hg1 Se3 P3 C300 -63.6(3) . . . . ?
Hg1 Se3 P3 C306 -176.1(3) . . . . ?
Hg1 Se4 P4 C2 50.9(4) . . . . ?
Hg1 Se4 P4 C406 -80.1(3) . . . . ?
Hg1 Se4 P4 C400 167.4(3) . . . . ?
C200 P2 C1 P1 -157.4(6) . . . . ?
C206 P2 C1 P1 89.4(7) . . . . ?
Se2 P2 C1 P1 -38.6(7) . . . . ?
C106 P1 C1 P2 79.0(7) . . . . ?
C100 P1 C1 P2 -171.3(6) . . . . ?
Se1 P1 C1 P2 -48.8(7) . . . . ?
C300 P3 C2 P4 94.2(7) . . . . ?
C306 P3 C2 P4 -152.0(7) . . . . ?
Se3 P3 C2 P4 -33.0(8) . . . . ?
C406 P4 C2 P3 87.6(8) . . . . ?
C400 P4 C2 P3 -158.2(7) . . . . ?
Se4 P4 C2 P3 -41.4(8) . . . . ?
C1 P1 C100 C101 -39.7(9) . . . . ?
C106 P1 C100 C101 78.8(9) . . . . ?
Se1 P1 C100 C101 -167.2(7) . . . . ?
C1 P1 C100 C105 149.0(8) . . . . ?
C106 P1 C100 C105 -92.4(8) . . . . ?
Se1 P1 C100 C105 21.5(9) . . . . ?
C105 C100 C101 C102 -1.7(16) . . . . ?
P1 C100 C101 C102 -172.9(8) . . . . ?
C100 C101 C102 C103 0.6(17) . . . . ?
C101 C102 C103 C104 0.5(18) . . . . ?
C102 C103 C104 C105 -0.4(17) . . . . ?
C103 C104 C105 C100 -0.7(15) . . . . ?
C101 C100 C105 C104 1.7(15) . . . . ?
P1 C100 C105 C104 172.8(8) . . . . ?
C1 P1 C106 C111 6.9(10) . . . . ?
C100 P1 C106 C111 -105.2(9) . . . . ?
Se1 P1 C106 C111 139.5(7) . . . . ?
C1 P1 C106 C107 -178.0(7) . . . . ?
C100 P1 C106 C107 69.9(8) . . . . ?
Se1 P1 C106 C107 -45.4(8) . . . . ?
C111 C106 C107 C108 1.1(15) . . . . ?
P1 C106 C107 C108 -174.0(8) . . . . ?
C106 C107 C108 C109 -1.8(16) . . . . ?
C107 C108 C109 C110 1.1(17) . . . . ?
C108 C109 C110 C111 0.4(18) . . . . ?
C109 C110 C111 C106 -1.1(18) . . . . ?
C107 C106 C111 C110 0.3(16) . . . . ?
P1 C106 C111 C110 175.4(9) . . . . ?
C1 P2 C200 C201 38.7(10) . . . . ?
C206 P2 C200 C201 158.5(9) . . . . ?
Se2 P2 C200 C201 -85.8(9) . . . . ?
C1 P2 C200 C205 -143.7(9) . . . . ?
C206 P2 C200 C205 -24.0(10) . . . . ?
Se2 P2 C200 C205 91.7(8) . . . . ?
C205 C200 C201 C202 -1.5(18) . . . . ?
P2 C200 C201 C202 176.1(9) . . . . ?
C200 C201 C202 C203 0.8(19) . . . . ?
C201 C202 C203 C204 0.8(19) . . . . ?
C202 C203 C204 C205 -1.7(19) . . . . ?
C203 C204 C205 C200 1.0(18) . . . . ?
C201 C200 C205 C204 0.6(17) . . . . ?
P2 C200 C205 C204 -176.9(9) . . . . ?
C1 P2 C206 C207 30.8(9) . . . . ?
C200 P2 C206 C207 -82.7(8) . . . . ?
Se2 P2 C206 C207 162.6(7) . . . . ?
C1 P2 C206 C211 -150.8(8) . . . . ?
C200 P2 C206 C211 95.7(9) . . . . ?
Se2 P2 C206 C211 -19.0(9) . . . . ?
C211 C206 C207 C208 -0.7(15) . . . . ?
P2 C206 C207 C208 177.7(8) . . . . ?
C206 C207 C208 C209 -1.2(16) . . . . ?
C207 C208 C209 C210 2.5(17) . . . . ?
C208 C209 C210 C211 -1.9(18) . . . . ?
C207 C206 C211 C210 1.3(16) . . . . ?
P2 C206 C211 C210 -177.1(9) . . . . ?
C209 C210 C211 C206 0.0(18) . . . . ?
C2 P3 C300 C301 -14.5(10) . . . . ?
C306 P3 C300 C301 -128.2(8) . . . . ?
Se3 P3 C300 C301 118.4(8) . . . . ?
C2 P3 C300 C305 167.0(8) . . . . ?
C306 P3 C300 C305 53.4(9) . . . . ?
Se3 P3 C300 C305 -60.1(9) . . . . ?
C305 C300 C301 C302 -0.5(15) . . . . ?
P3 C300 C301 C302 -179.0(8) . . . . ?
C300 C301 C302 C303 -1.9(16) . . . . ?
C301 C302 C303 C304 1.7(18) . . . . ?
C302 C303 C304 C305 0.9(19) . . . . ?
C303 C304 C305 C300 -3.3(18) . . . . ?
C301 C300 C305 C304 3.0(16) . . . . ?
P3 C300 C305 C304 -178.5(9) . . . . ?
C2 P3 C306 C311 96.6(9) . . . . ?
C300 P3 C306 C311 -144.6(8) . . . . ?
Se3 P3 C306 C311 -30.3(9) . . . . ?
C2 P3 C306 C307 -78.9(9) . . . . ?
C300 P3 C306 C307 39.9(9) . . . . ?
Se3 P3 C306 C307 154.3(8) . . . . ?
C311 C306 C307 C308 1.1(17) . . . . ?
P3 C306 C307 C308 176.5(10) . . . . ?
C306 C307 C308 C309 -2(2) . . . . ?
C307 C308 C309 C310 1(2) . . . . ?
C308 C309 C310 C311 1.1(18) . . . . ?
C307 C306 C311 C310 1.0(16) . . . . ?
P3 C306 C311 C310 -174.4(8) . . . . ?
C309 C310 C311 C306 -2.2(17) . . . . ?
C2 P4 C400 C401 46.3(10) . . . . ?
C406 P4 C400 C401 165.9(9) . . . . ?
Se4 P4 C400 C401 -78.9(9) . . . . ?
C2 P4 C400 C405 -137.3(9) . . . . ?
C406 P4 C400 C405 -17.6(10) . . . . ?
Se4 P4 C400 C405 97.5(9) . . . . ?
C405 C400 C401 C402 -1.5(18) . . . . ?
P4 C400 C401 C402 175.1(10) . . . . ?
C400 C401 C402 C403 1(2) . . . . ?
C401 C402 C403 C404 0(2) . . . . ?
C402 C403 C404 C405 -1(2) . . . . ?
C403 C404 C405 C400 0(2) . . . . ?
C401 C400 C405 C404 1.2(18) . . . . ?
P4 C400 C405 C404 -175.3(10) . . . . ?
C2 P4 C406 C411 17.4(10) . . . . ?
C400 P4 C406 C411 -96.5(8) . . . . ?
Se4 P4 C406 C411 150.9(7) . . . . ?
C2 P4 C406 C407 -166.1(8) . . . . ?
C400 P4 C406 C407 80.0(9) . . . . ?
Se4 P4 C406 C407 -32.6(9) . . . . ?
C411 C406 C407 C408 3.7(15) . . . . ?
P4 C406 C407 C408 -172.9(8) . . . . ?
C406 C407 C408 C409 -2.7(17) . . . . ?
C407 C408 C409 C410 0.4(18) . . . . ?
C408 C409 C410 C411 0.8(18) . . . . ?
C407 C406 C411 C410 -2.5(15) . . . . ?
P4 C406 C411 C410 174.1(8) . . . . ?
C409 C410 C411 C406 0.2(17) . . . . ?
