#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/52/2205260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205260
loop_
_publ_author_name
'Wang, Xin Qiang'
'Yu, Wen Tao'
'Xu, Dong'
'Sun, Hai Qing'
_publ_section_title
Poly[[bis(triphenylphosphine)mercury(II)]-μ-thiocyanato-cadmium(II)-tri-μ-thiocyanato]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m548
_journal_page_last               m550
_journal_paper_doi               10.1107/S160053680500468X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd Hg (N C S)4 (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H30 Cd Hg N4 P2 S4'
_chemical_formula_sum            'C40 H30 Cd Hg N4 P2 S4'
_chemical_formula_weight         1069.85
_chemical_name_systematic
;
Poly[[bis(triphenylphosphine)mercury(II)]-μ-thiocyanato-cadmium(II)-
tri-μ-thiocyanato]
;
_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           SHELXTL
_cell_angle_alpha                93.532(7)
_cell_angle_beta                 95.868(9)
_cell_angle_gamma                109.014(9)
_cell_formula_units_Z            2
_cell_length_a                   11.5181(18)
_cell_length_b                   13.8876(15)
_cell_length_c                   13.9889(10)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.57
_cell_volume                     2093.7(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9487
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.479
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.544
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8195
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0368P)²+1.0625P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                6871
_reflns_number_total             8195
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6146.cif
_cod_data_source_block           CMTTP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2205260
_cod_database_fobs_code          2205260
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.9143(5) 0.4550(4) 0.8576(4) 0.0564(12) Uani d . 1 C
C2 1.0300(6) 0.8065(5) 0.6941(5) 0.0734(15) Uani d U 1 C
C3 1.1419(5) 0.4939(4) 0.4993(4) 0.0618(13) Uani d . 1 C
C4 0.6787(5) 0.2931(4) 1.1118(4) 0.0615(13) Uani d . 1 C
C5 0.8013(5) 0.1652(4) 0.7155(4) 0.0551(12) Uani d . 1 C
C6 0.7954(7) 0.2395(5) 0.6577(4) 0.0773(17) Uani d . 1 C
H6A 0.7392 0.2735 0.6663 0.093 Uiso calc R 1 H
C7 0.8714(8) 0.2647(5) 0.5870(5) 0.092(2) Uani d . 1 C
H7A 0.8655 0.3150 0.5477 0.110 Uiso calc R 1 H
C8 0.9559(7) 0.2162(5) 0.5739(5) 0.0873(19) Uani d . 1 C
H8A 1.0081 0.2339 0.5266 0.105 Uiso calc R 1 H
C9 0.9622(7) 0.1424(6) 0.6306(5) 0.091(2) Uani d . 1 C
H9A 1.0189 0.1090 0.6218 0.110 Uiso calc R 1 H
C10 0.8856(6) 0.1158(5) 0.7018(5) 0.0751(16) Uani d . 1 C
H10A 0.8909 0.0647 0.7402 0.090 Uiso calc R 1 H
C11 0.7594(5) 0.0717(4) 0.8971(4) 0.0577(12) Uani d . 1 C
C12 0.8424(6) 0.1355(5) 0.9731(4) 0.0733(16) Uani d . 1 C
H12A 0.8657 0.2062 0.9730 0.088 Uiso calc R 1 H
C13 0.8900(7) 0.0939(6) 1.0482(5) 0.090(2) Uani d . 1 C
H13A 0.9430 0.1367 1.0996 0.108 Uiso calc R 1 H
C14 0.8597(8) -0.0099(7) 1.0477(6) 0.102(2) Uani d . 1 C
H14A 0.8935 -0.0372 1.0980 0.123 Uiso calc R 1 H
C15 0.7800(8) -0.0734(6) 0.9735(7) 0.110(3) Uani d . 1 C
H15A 0.7601 -0.1440 0.9730 0.132 Uiso calc R 1 H
C16 0.7285(6) -0.0324(5) 0.8985(5) 0.0851(19) Uani d . 1 C
H16A 0.6727 -0.0760 0.8489 0.102 Uiso calc R 1 H
C17 0.5609(5) 0.0261(4) 0.7429(4) 0.0592(12) Uani d . 1 C
C18 0.5552(6) -0.0165(5) 0.6491(5) 0.087(2) Uani d . 1 C
H18A 0.6226 0.0074 0.6152 0.105 Uiso calc R 1 H
C19 0.4502(8) -0.0940(7) 0.6061(6) 0.116(3) Uani d . 1 C
H19A 0.4462 -0.1211 0.5429 0.139 Uiso calc R 1 H
C20 0.3537(7) -0.1302(6) 0.6557(6) 0.104(3) Uani d . 1 C
H20A 0.2848 -0.1844 0.6271 0.125 Uiso calc R 1 H
C21 0.3545(6) -0.0892(5) 0.7473(5) 0.0852(19) Uani d . 1 C
H21A 0.2861 -0.1138 0.7800 0.102 Uiso calc R 1 H
C22 0.4584(5) -0.0109(5) 0.7905(4) 0.0689(14) Uani d . 1 C
H22A 0.4594 0.0175 0.8527 0.083 Uiso calc R 1 H
C23 0.4181(5) 0.2787(5) 0.6702(4) 0.0662(14) Uani d U 1 C
C24 0.4157(10) 0.3300(8) 0.5920(7) 0.132(3) Uani d U 1 C
H24A 0.4580 0.3998 0.5938 0.159 Uiso calc R 1 H
C25 0.3425(14) 0.2693(12) 0.5041(10) 0.183(5) Uani d U 1 C
H25A 0.3302 0.3020 0.4499 0.219 Uiso calc R 1 H
C26 0.2928(12) 0.1676(10) 0.5002(7) 0.164(5) Uani d . 1 C
H26A 0.2531 0.1303 0.4416 0.197 Uiso calc R 1 H
C27 0.2986(8) 0.1187(7) 0.5778(7) 0.114(3) Uani d . 1 C
H27A 0.2623 0.0480 0.5745 0.137 Uiso calc R 1 H
C28 0.3610(7) 0.1760(6) 0.6654(5) 0.093(2) Uani d . 1 C
H28A 0.3631 0.1429 0.7210 0.111 Uiso calc R 1 H
C29 0.3550(4) 0.3415(4) 0.8510(4) 0.0563(12) Uani d . 1 C
C30 0.3754(5) 0.3688(4) 0.9499(4) 0.0639(13) Uani d . 1 C
H30A 0.4549 0.3866 0.9831 0.077 Uiso calc R 1 H
C31 0.2776(6) 0.3695(5) 0.9992(5) 0.0745(16) Uani d . 1 C
H31A 0.2915 0.3879 1.0655 0.089 Uiso calc R 1 H
C32 0.1621(6) 0.3438(5) 0.9516(5) 0.0836(19) Uani d . 1 C
H32A 0.0969 0.3442 0.9855 0.100 Uiso calc R 1 H
C33 0.1399(6) 0.3170(6) 0.8541(6) 0.102(3) Uani d . 1 C
H33A 0.0597 0.2985 0.8221 0.123 Uiso calc R 1 H
C34 0.2369(6) 0.3176(6) 0.8031(5) 0.088(2) Uani d . 1 C
H34A 0.2224 0.3019 0.7364 0.105 Uiso calc R 1 H
C35 0.5564(5) 0.4807(4) 0.7675(3) 0.0557(12) Uani d . 1 C
C36 0.6728(5) 0.5122(5) 0.7381(4) 0.0668(14) Uani d . 1 C
H36A 0.7122 0.4646 0.7267 0.080 Uiso calc R 1 H
C37 0.7313(6) 0.6138(5) 0.7255(5) 0.0794(18) Uani d . 1 C
H37A 0.8101 0.6347 0.7066 0.095 Uiso calc R 1 H
C38 0.6719(7) 0.6843(5) 0.7412(4) 0.0796(17) Uani d . 1 C
H38A 0.7115 0.7531 0.7342 0.095 Uiso calc R 1 H
C39 0.5547(6) 0.6528(5) 0.7669(4) 0.0775(17) Uani d . 1 C
H39A 0.5143 0.7002 0.7749 0.093 Uiso calc R 1 H
C40 0.4955(5) 0.5520(5) 0.7813(4) 0.0637(14) Uani d . 1 C
H40A 0.4165 0.5317 0.7999 0.076 Uiso calc R 1 H
N1 0.9673(5) 0.4885(4) 0.7963(3) 0.0739(13) Uani d . 1 N
N2 1.0568(5) 0.7364(4) 0.7028(5) 0.0874(16) Uani d . 1 N
N3 0.9162(5) 0.5329(4) 0.5742(3) 0.0762(14) Uani d . 1 N
N4 0.7558(5) 0.3470(4) 1.1689(3) 0.0782(14) Uani d . 1 N
P1 0.69335(12) 0.12815(10) 0.80297(9) 0.0520(3) Uani d . 1 P
P2 0.48484(12) 0.34845(11) 0.78656(9) 0.0553(3) Uani d . 1 P
S1 0.84295(13) 0.41039(11) 0.95008(10) 0.0639(3) Uani d . 1 S
S2 0.9920(3) 0.90670(19) 0.6841(2) 0.1268(9) Uani d . 1 S
S3 1.23155(16) 0.53513(17) 0.60428(11) 0.0892(6) Uani d . 1 S
S4 0.56481(13) 0.21337(12) 1.03401(10) 0.0656(4) Uani d . 1 S
Cd1 1.08337(4) 0.58836(3) 0.70088(3) 0.05882(11) Uani d . 1 Cd
Hg1 0.633841(18) 0.274940(16) 0.867716(14) 0.05247(8) Uani d . 1 Hg
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 S1 . . 177.2(5) y
N2 C2 S2 . . 178.8(7) y
N3 C3 S3 2_766 . 177.7(6) y
N4 C4 S4 . . 177.4(5) y
C6 C5 C10 . . 118.7(5) ?
C6 C5 P1 . . 119.8(4) ?
C10 C5 P1 . . 121.5(4) ?
C5 C6 C7 . . 120.9(6) ?
C5 C6 H6A . . 119.6 ?
C7 C6 H6A . . 119.6 ?
C8 C7 C6 . . 120.4(6) ?
C8 C7 H7A . . 119.8 ?
C6 C7 H7A . . 119.8 ?
C9 C8 C7 . . 119.1(6) ?
C9 C8 H8A . . 120.5 ?
C7 C8 H8A . . 120.5 ?
C8 C9 C10 . . 121.1(7) ?
C8 C9 H9A . . 119.5 ?
C10 C9 H9A . . 119.5 ?
C5 C10 C9 . . 119.8(6) ?
C5 C10 H10A . . 120.1 ?
C9 C10 H10A . . 120.1 ?
C16 C11 C12 . . 118.4(5) ?
C16 C11 P1 . . 122.3(5) ?
C12 C11 P1 . . 119.2(4) ?
C13 C12 C11 . . 120.2(6) ?
C13 C12 H12A . . 119.9 ?
C11 C12 H12A . . 119.9 ?
C14 C13 C12 . . 120.5(7) ?
C14 C13 H13A . . 119.8 ?
C12 C13 H13A . . 119.8 ?
C15 C14 C13 . . 120.2(6) ?
C15 C14 H14A . . 119.9 ?
C13 C14 H14A . . 119.9 ?
C14 C15 C16 . . 119.9(7) ?
C14 C15 H15A . . 120.1 ?
C16 C15 H15A . . 120.1 ?
C11 C16 C15 . . 120.7(7) ?
C11 C16 H16A . . 119.6 ?
C15 C16 H16A . . 119.6 ?
C22 C17 C18 . . 118.0(5) ?
C22 C17 P1 . . 119.0(4) ?
C18 C17 P1 . . 123.0(4) ?
C19 C18 C17 . . 120.5(6) ?
C19 C18 H18A . . 119.8 ?
C17 C18 H18A . . 119.8 ?
C20 C19 C18 . . 119.9(7) ?
C20 C19 H19A . . 120.1 ?
C18 C19 H19A . . 120.1 ?
C19 C20 C21 . . 121.5(7) ?
C19 C20 H20A . . 119.2 ?
C21 C20 H20A . . 119.2 ?
C20 C21 C22 . . 119.0(6) ?
C20 C21 H21A . . 120.5 ?
C22 C21 H21A . . 120.5 ?
C21 C22 C17 . . 121.1(6) ?
C21 C22 H22A . . 119.4 ?
C17 C22 H22A . . 119.4 ?
C24 C23 C28 . . 121.5(7) ?
C24 C23 P2 . . 119.6(6) ?
C28 C23 P2 . . 118.6(5) ?
C23 C24 C25 . . 115.8(10) ?
C23 C24 H24A . . 122.1 ?
C25 C24 H24A . . 122.1 ?
C26 C25 C24 . . 121.2(12) ?
C26 C25 H25A . . 119.4 ?
C24 C25 H25A . . 119.4 ?
C27 C26 C25 . . 121.5(10) ?
C27 C26 H26A . . 119.3 ?
C25 C26 H26A . . 119.3 ?
C26 C27 C28 . . 118.5(9) ?
C26 C27 H27A . . 120.7 ?
C28 C27 H27A . . 120.7 ?
C23 C28 C27 . . 121.2(8) ?
C23 C28 H28A . . 119.4 ?
C27 C28 H28A . . 119.4 ?
C34 C29 C30 . . 119.0(5) ?
C34 C29 P2 . . 121.4(4) ?
C30 C29 P2 . . 119.4(4) ?
C31 C30 C29 . . 119.9(5) ?
C31 C30 H30A . . 120.0 ?
C29 C30 H30A . . 120.0 ?
C32 C31 C30 . . 120.4(6) ?
C32 C31 H31A . . 119.8 ?
C30 C31 H31A . . 119.8 ?
C31 C32 C33 . . 120.7(6) ?
C31 C32 H32A . . 119.6 ?
C33 C32 H32A . . 119.6 ?
C32 C33 C34 . . 119.8(6) ?
C32 C33 H33A . . 120.1 ?
C34 C33 H33A . . 120.1 ?
C29 C34 C33 . . 120.1(6) ?
C29 C34 H34A . . 119.9 ?
C33 C34 H34A . . 119.9 ?
C36 C35 C40 . . 119.6(5) ?
C36 C35 P2 . . 119.4(4) ?
C40 C35 P2 . . 121.0(4) ?
C35 C36 C37 . . 120.6(5) ?
C35 C36 H36A . . 119.7 ?
C37 C36 H36A . . 119.7 ?
C36 C37 C38 . . 119.7(6) ?
C36 C37 H37A . . 120.2 ?
C38 C37 H37A . . 120.2 ?
C39 C38 C37 . . 119.9(6) ?
C39 C38 H38A . . 120.1 ?
C37 C38 H38A . . 120.1 ?
C38 C39 C40 . . 121.4(6) ?
C38 C39 H39A . . 119.3 ?
C40 C39 H39A . . 119.3 ?
C39 C40 C35 . . 118.8(5) ?
C39 C40 H40A . . 120.6 ?
C35 C40 H40A . . 120.6 ?
C1 N1 Cd1 . . 166.1(5) y
C2 N2 Cd1 . . 170.5(5) y
C3 N3 Cd1 2_766 . 163.5(5) y
C4 N4 Cd1 . 2_767 163.4(5) y
C17 P1 C11 . . 105.2(3) y
C17 P1 C5 . . 106.7(2) y
C11 P1 C5 . . 108.8(2) y
C17 P1 Hg1 . . 111.43(18) y
C11 P1 Hg1 . . 112.28(18) y
C5 P1 Hg1 . . 112.03(17) y
C23 P2 C35 . . 107.5(3) y
C23 P2 C29 . . 105.3(3) y
C35 P2 C29 . . 107.0(2) y
C23 P2 Hg1 . . 110.33(19) y
C35 P2 Hg1 . . 112.50(16) y
C29 P2 Hg1 . . 113.83(17) y
C1 S1 Hg1 . . 103.24(18) y
C3 S3 Cd1 . . 99.77(18) y
C4 S4 Hg1 . . 101.47(18) y
N2 Cd1 N1 . . 111.6(2) y
N2 Cd1 N4 . 2_767 90.0(2) y
N1 Cd1 N4 . 2_767 89.82(18) y
N2 Cd1 N3 . . 86.1(2) y
N1 Cd1 N3 . . 89.93(18) y
N4 Cd1 N3 2_767 . 175.79(18) y
N2 Cd1 S3 . . 125.04(17) y
N1 Cd1 S3 . . 123.34(15) y
N4 Cd1 S3 2_767 . 89.26(14) y
N3 Cd1 S3 . . 94.39(12) y
P2 Hg1 P1 . . 127.29(4) y
P2 Hg1 S1 . . 114.79(5) y
P1 Hg1 S1 . . 104.62(5) y
P2 Hg1 S4 . . 110.13(5) y
P1 Hg1 S4 . . 100.82(5) y
S1 Hg1 S4 . . 93.09(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.138(7) y
C1 S1 . 1.648(6) y
C2 N2 . 1.123(8) y
C2 S2 . 1.599(7) y
C3 N3 2_766 1.137(7) y
C3 S3 . 1.659(6) y
C4 N4 . 1.155(7) y
C4 S4 . 1.657(6) y
C5 C6 . 1.364(8) ?
C5 C10 . 1.381(7) ?
C5 P1 . 1.811(5) y
C6 C7 . 1.374(9) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.372(10) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.349(10) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.385(8) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C16 . 1.374(8) ?
C11 C12 . 1.398(8) ?
C11 P1 . 1.799(5) y
C12 C13 . 1.379(8) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.367(10) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.364(11) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.394(10) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9300 ?
C17 C22 . 1.382(8) ?
C17 C18 . 1.392(8) ?
C17 P1 . 1.795(5) y
C18 C19 . 1.381(9) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.344(11) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.368(10) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.379(8) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 C24 . 1.344(11) ?
C23 C28 . 1.356(9) ?
C23 P2 . 1.801(6) y
C24 C25 . 1.460(15) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.335(16) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.322(14) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.407(9) ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
C29 C34 . 1.379(7) ?
C29 C30 . 1.387(7) ?
C29 P2 . 1.803(5) y
C30 C31 . 1.382(8) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.350(9) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.367(10) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.384(9) ?
C33 H33A . 0.9300 ?
C34 H34A . 0.9300 ?
C35 C36 . 1.383(7) ?
C35 C40 . 1.403(7) ?
C35 P2 . 1.801(6) y
C36 C37 . 1.383(9) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.384(9) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.370(9) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.380(8) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
N1 Cd1 . 2.209(5) y
N2 Cd1 . 2.174(6) y
N3 C3 2_766 1.137(7) ?
N3 Cd1 . 2.368(5) y
N4 Cd1 2_767 2.363(5) y
P1 Hg1 . 2.5012(13) y
P2 Hg1 . 2.4825(13) y
S1 Hg1 . 2.6230(14) y
S3 Cd1 . 2.5409(17) y
S4 Hg1 . 2.6372(14) y
Cd1 N4 2_767 2.363(5) ?
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_4
_geom_torsion
C10 C5 C6 C7 . . 0.2(10)
P1 C5 C6 C7 . . -176.1(6)
C5 C6 C7 C8 . . -0.7(11)
C6 C7 C8 C9 . . 0.9(12)
C7 C8 C9 C10 . . -0.4(12)
C6 C5 C10 C9 . . 0.3(9)
P1 C5 C10 C9 . . 176.5(5)
C8 C9 C10 C5 . . -0.1(11)
C16 C11 C12 C13 . . -1.2(9)
P1 C11 C12 C13 . . 177.1(5)
C11 C12 C13 C14 . . 2.2(11)
C12 C13 C14 C15 . . -1.3(13)
C13 C14 C15 C16 . . -0.6(13)
C12 C11 C16 C15 . . -0.7(10)
P1 C11 C16 C15 . . -178.9(6)
C14 C15 C16 C11 . . 1.6(13)
C22 C17 C18 C19 . . -0.6(11)
P1 C17 C18 C19 . . -179.1(7)
C17 C18 C19 C20 . . -1.5(14)
C18 C19 C20 C21 . . 2.8(15)
C19 C20 C21 C22 . . -1.9(13)
C20 C21 C22 C17 . . -0.2(10)
C18 C17 C22 C21 . . 1.5(9)
P1 C17 C22 C21 . . -180.0(5)
C28 C23 C24 C25 . . 3.3(14)
P2 C23 C24 C25 . . -170.4(8)
C23 C24 C25 C26 . . -7(2)
C24 C25 C26 C27 . . 6(2)
C25 C26 C27 C28 . . -1.2(19)
C24 C23 C28 C27 . . 1.1(12)
P2 C23 C28 C27 . . 174.9(6)
C26 C27 C28 C23 . . -2.4(13)
C34 C29 C30 C31 . . 1.4(9)
P2 C29 C30 C31 . . 176.2(5)
C29 C30 C31 C32 . . 0.0(10)
C30 C31 C32 C33 . . -0.3(11)
C31 C32 C33 C34 . . -0.9(12)
C30 C29 C34 C33 . . -2.6(11)
P2 C29 C34 C33 . . -177.3(6)
C32 C33 C34 C29 . . 2.4(12)
C40 C35 C36 C37 . . 2.2(8)
P2 C35 C36 C37 . . -178.2(4)
C35 C36 C37 C38 . . -0.9(9)
C36 C37 C38 C39 . . -1.4(10)
C37 C38 C39 C40 . . 2.5(10)
C38 C39 C40 C35 . . -1.1(9)
C36 C35 C40 C39 . . -1.2(8)
P2 C35 C40 C39 . . 179.2(4)
S1 C1 N1 Cd1 . . -34(13)
S2 C2 N2 Cd1 . . 13E1(3)
S4 C4 N4 Cd1 . 2_767 58(14)
C22 C17 P1 C11 . . 70.4(5)
C18 C17 P1 C11 . . -111.1(6)
C22 C17 P1 C5 . . -174.1(5)
C18 C17 P1 C5 . . 4.4(6)
C22 C17 P1 Hg1 . . -51.6(5)
C18 C17 P1 Hg1 . . 126.9(5)
C16 C11 P1 C17 . . 15.6(6)
C12 C11 P1 C17 . . -162.6(5)
C16 C11 P1 C5 . . -98.4(5)
C12 C11 P1 C5 . . 83.4(5)
C16 C11 P1 Hg1 . . 137.0(5)
C12 C11 P1 Hg1 . . -41.2(5)
C6 C5 P1 C17 . . 89.9(5)
C10 C5 P1 C17 . . -86.2(5)
C6 C5 P1 C11 . . -157.0(5)
C10 C5 P1 C11 . . 26.8(5)
C6 C5 P1 Hg1 . . -32.2(5)
C10 C5 P1 Hg1 . . 151.6(4)
C24 C23 P2 C35 . . -7.7(7)
C28 C23 P2 C35 . . 178.4(5)
C24 C23 P2 C29 . . 106.1(7)
C28 C23 P2 C29 . . -67.8(6)
C24 C23 P2 Hg1 . . -130.7(6)
C28 C23 P2 Hg1 . . 55.4(6)
C36 C35 P2 C23 . . -81.0(5)
C40 C35 P2 C23 . . 98.6(4)
C36 C35 P2 C29 . . 166.4(4)
C40 C35 P2 C29 . . -14.0(5)
C36 C35 P2 Hg1 . . 40.6(5)
C40 C35 P2 Hg1 . . -139.8(4)
C34 C29 P2 C23 . . -19.0(6)
C30 C29 P2 C23 . . 166.3(5)
C34 C29 P2 C35 . . 95.1(6)
C30 C29 P2 C35 . . -79.6(5)
C34 C29 P2 Hg1 . . -140.0(5)
C30 C29 P2 Hg1 . . 45.4(5)
N1 C1 S1 Hg1 . . 18E1(10)
N3 C3 S3 Cd1 2_766 . 139(14)
N4 C4 S4 Hg1 . . 18E1(10)
C2 N2 Cd1 N1 . . -87(4)
C2 N2 Cd1 N4 . 2_767 -177(4)
C2 N2 Cd1 N3 . . 1(4)
C2 N2 Cd1 S3 . . 94(4)
C1 N1 Cd1 N2 . . -41(2)
C1 N1 Cd1 N4 . 2_767 49(2)
C1 N1 Cd1 N3 . . -126(2)
C1 N1 Cd1 S3 . . 138.4(19)
C3 N3 Cd1 N2 2_766 . 109.5(18)
C3 N3 Cd1 N1 2_766 . -138.8(18)
C3 N3 Cd1 N4 2_766 2_767 135(2)
C3 N3 Cd1 S3 2_766 . -15.4(18)
C3 S3 Cd1 N2 . . -85.5(3)
C3 S3 Cd1 N1 . . 95.7(3)
C3 S3 Cd1 N4 . 2_767 -175.0(3)
C3 S3 Cd1 N3 . . 2.9(3)
C23 P2 Hg1 P1 . . 1.2(2)
C35 P2 Hg1 P1 . . -118.74(18)
C29 P2 Hg1 P1 . . 119.30(19)
C23 P2 Hg1 S1 . . 135.8(2)
C35 P2 Hg1 S1 . . 15.78(19)
C29 P2 Hg1 S1 . . -106.18(19)
C23 P2 Hg1 S4 . . -120.8(2)
C35 P2 Hg1 S4 . . 119.22(18)
C29 P2 Hg1 S4 . . -2.7(2)
C17 P1 Hg1 P2 . . -41.9(2)
C11 P1 Hg1 P2 . . -159.69(19)
C5 P1 Hg1 P2 . . 77.50(19)
C17 P1 Hg1 S1 . . -179.94(19)
C11 P1 Hg1 S1 . . 62.30(19)
C5 P1 Hg1 S1 . . -60.50(19)
C17 P1 Hg1 S4 . . 83.94(19)
C11 P1 Hg1 S4 . . -33.82(19)
C5 P1 Hg1 S4 . . -156.62(18)
C1 S1 Hg1 P2 . . -71.5(2)
C1 S1 Hg1 P1 . . 72.7(2)
C1 S1 Hg1 S4 . . 174.7(2)
C4 S4 Hg1 P2 . . -114.0(2)
C4 S4 Hg1 P1 . . 109.3(2)
C4 S4 Hg1 S1 . . 3.8(2)
