#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:34:46 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/08/7250820.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_7250820
loop_
_publ_author_name
'Kumar, Pretam'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Pandey, Sushil K.'
_publ_section_title
;
 Establishing σ-hole tetrel bonds by hemidirected lead(ii)
 phosphonodithioates
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6386
_journal_page_last               6396
_journal_paper_doi               10.1039/D5CE00611B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C56 H56 O8 P4 Pb2 S8'
_chemical_formula_sum            'C56 H56 O8 P4 Pb2 S8'
_chemical_formula_weight         1651.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.996(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3663(5)
_cell_length_b                   23.2716(12)
_cell_length_c                   13.8240(6)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.5550
_cell_measurement_theta_min      2.1720
_cell_volume                     3235.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  37.00   1.00   49.87    --  -27.72 -19.00 -30.00   59
  2  ω     39.00 116.00   1.00   49.87    --   28.04 178.00-120.00   77
  3  ω      2.00 105.00   1.00   49.87    --   28.04  57.00 -60.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290957000
_diffrn_orient_matrix_UB_12      -0.0273233000
_diffrn_orient_matrix_UB_13      0.0138560000
_diffrn_orient_matrix_UB_21      0.0496668000
_diffrn_orient_matrix_UB_22      0.0131157000
_diffrn_orient_matrix_UB_23      0.0379514000
_diffrn_orient_matrix_UB_31      -0.0406604000
_diffrn_orient_matrix_UB_32      -0.0034107000
_diffrn_orient_matrix_UB_33      0.0341114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.194
_diffrn_reflns_theta_min         1.750
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.678
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4936
_reflns_number_total             7020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00611b2.cif
_cod_data_source_block           pblrpc_lt_mo
_cod_depositor_comments
'Adding full bibliography for 7250819--7250820.cif.'
_cod_database_code               7250820
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c h n o Pb'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.284
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C12(H12), C27(H27), C20(H20), C23(H23), C19(H19), C13(H13),
 C24(H24), C10(H10), C26(H26), C16(H16), C9(H9), C3(H3), C17(H17), C2(H2)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.476
_oxdiff_exptl_absorpt_empirical_full_min 0.466
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.37078(5) 0.58131(2) 0.48007(3) 0.0507(2) Uani 1 1 d . . . . .
S1 S 0.4746(2) 0.67974(14) 0.4209(2) 0.0390(7) Uani 1 1 d . . . . .
S2 S 0.1525(2) 0.65534(15) 0.3786(2) 0.0389(7) Uani 1 1 d . . . . .
P2 P 0.3266(3) 0.46335(16) 0.2967(2) 0.0391(8) Uani 1 1 d . . . . .
S4 S 0.3288(3) 0.42993(18) 0.4284(2) 0.0522(9) Uani 1 1 d . . . . .
S3 S 0.4153(3) 0.53956(17) 0.3047(3) 0.0512(9) Uani 1 1 d . . . . .
P1 P 0.2914(3) 0.70724(18) 0.3562(4) 0.0616(12) Uani 1 1 d . . . . .
O3 O 0.3919(8) 0.4204(4) 0.2321(6) 0.046(2) Uani 1 1 d . . . . .
O4 O -0.2120(9) 0.4652(5) 0.0240(7) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.2917(11) 0.7133(7) -0.0832(9) 0.081(4) Uani 1 1 d . . . . .
O1 O 0.2720(11) 0.7725(5) 0.3725(10) 0.083(4) Uani 1 1 d . . . . .
C22 C 0.1636(10) 0.4653(5) 0.2147(7) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.3918(11) 0.8010(7) 0.5392(9) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.474881 0.791834 0.525464 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5236(12) 0.4018(6) 0.2642(9) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.3875(11) 0.8281(7) 0.6257(9) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.467069 0.837006 0.674003 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2844(12) 0.6670(6) 0.0638(9) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.287139 0.631571 0.030147 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0904(11) 0.5157(6) 0.2007(9) 0.044(3) Uani 1 1 d . . . . .
H27 H 0.127106 0.549827 0.234081 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5502(11) 0.3479(6) 0.3070(8) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.479937 0.324064 0.316579 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1070(11) 0.4158(6) 0.1661(9) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.156217 0.380985 0.175325 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2851(11) 0.7180(7) 0.0130(9) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.6811(12) 0.3292(7) 0.3356(9) 0.050(4) Uani 1 1 d . . . . .
H19 H 0.700200 0.292316 0.365021 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2799(11) 0.6666(8) 0.1606(10) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.277798 0.631052 0.194001 0.065 Uiso 1 1 calc R U . . .
C24 C -0.0158(13) 0.4165(6) 0.1064(10) 0.052(3) Uani 1 1 d . . . . .
H24 H -0.053972 0.381946 0.075530 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2784(11) 0.7181(9) 0.2117(11) 0.064(5) Uani 1 1 d . . . . .
C25 C -0.0890(11) 0.4682(7) 0.0890(8) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.2800(11) 0.7685(7) 0.0635(13) 0.057(4) Uani 1 1 d . . . . .
H10 H 0.277528 0.803952 0.029092 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0382(11) 0.5165(7) 0.1373(9) 0.048(3) Uani 1 1 d . . . . .
H26 H -0.088976 0.550931 0.128665 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7821(13) 0.3628(9) 0.3222(11) 0.072(5) Uani 1 1 d . . . . .
C4 C 0.2639(13) 0.8424(8) 0.6417(11) 0.060(4) Uani 1 1 d . . . . .
C16 C 0.6300(13) 0.4355(8) 0.2496(11) 0.059(4) Uani 1 1 d . . . . .
H16 H 0.612876 0.472202 0.219143 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2783(11) 0.7688(8) 0.1630(14) 0.068(5) Uani 1 1 d . . . . .
H9 H 0.277202 0.804204 0.197069 0.082 Uiso 1 1 calc R U . . .
C28 C -0.2890(13) 0.5142(9) 0.0048(11) 0.074(5) Uani 1 1 d . . . . .
H28A H -0.249930 0.540914 -0.035070 0.111 Uiso 1 1 calc R U . . .
H28B H -0.292439 0.532612 0.067897 0.111 Uiso 1 1 calc R U . . .
H28C H -0.379151 0.503992 -0.032088 0.111 Uiso 1 1 calc R U . . .
C3 C 0.1476(13) 0.8289(8) 0.5747(12) 0.064(5) Uani 1 1 d . . . . .
H3 H 0.064326 0.838853 0.587314 0.077 Uiso 1 1 calc R U . . .
C1 C 0.2753(12) 0.7872(8) 0.4722(9) 0.059(5) Uani 1 1 d . . . . .
C17 C 0.7568(16) 0.4161(7) 0.2788(13) 0.066(4) Uani 1 1 d . . . . .
H17 H 0.828151 0.439257 0.269263 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1538(14) 0.8013(9) 0.4903(11) 0.076(6) Uani 1 1 d . . . . .
H2 H 0.074073 0.791442 0.442991 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2599(18) 0.8789(10) 0.7297(14) 0.087(6) Uani 1 1 d . . . . .
H7A H 0.300046 0.857968 0.791087 0.130 Uiso 1 1 calc R U . . .
H7B H 0.167369 0.888250 0.728510 0.130 Uiso 1 1 calc R U . . .
H7C H 0.309661 0.914437 0.727134 0.130 Uiso 1 1 calc R U . . .
C21 C 0.9253(14) 0.3387(11) 0.3497(15) 0.099(7) Uani 1 1 d . . . . .
H21A H 0.935254 0.312243 0.406188 0.148 Uiso 1 1 calc R U . . .
H21B H 0.988580 0.370479 0.368057 0.148 Uiso 1 1 calc R U . . .
H21C H 0.942974 0.318157 0.292389 0.148 Uiso 1 1 calc R U . . .
C14 C 0.298(3) 0.7638(15) -0.1303(16) 0.144(13) Uani 1 1 d . . . . .
H14A H 0.287858 0.756764 -0.201689 0.217 Uiso 1 1 calc R U . . .
H14B H 0.384712 0.781920 -0.102627 0.217 Uiso 1 1 calc R U . . .
H14C H 0.227179 0.789286 -0.120744 0.217 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'
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
S1 Pb1 S2 71.21(8) . . ?
S1 Pb1 S4 76.23(9) . 3_666 ?
S1 Pb1 S3 82.55(11) . . ?
S2 Pb1 S4 146.92(10) . 3_666 ?
S3 Pb1 S2 93.47(9) . . ?
S3 Pb1 S4 87.91(9) . 3_666 ?
P1 S1 Pb1 90.09(15) . . ?
P1 S2 Pb1 85.76(13) . . ?
S4 P2 S3 113.5(2) . . ?
O3 P2 S4 111.0(4) . . ?
O3 P2 S3 109.7(4) . . ?
O3 P2 C22 97.1(5) . . ?
C22 P2 S4 113.1(4) . . ?
C22 P2 S3 111.4(4) . . ?
P2 S4 Pb1 101.40(16) . 3_666 ?
P2 S3 Pb1 100.94(17) . . ?
S2 P1 S1 112.8(2) . . ?
S2 P1 C8 111.3(5) . . ?
O1 P1 S1 112.9(5) . . ?
O1 P1 S2 117.0(5) . . ?
O1 P1 C8 92.4(8) . . ?
C8 P1 S1 108.4(4) . . ?
C15 O3 P2 122.0(8) . . ?
C25 O4 C28 119.1(13) . . ?
C11 O2 C14 115.0(17) . . ?
C1 O1 P1 113.8(11) . . ?
C27 C22 P2 120.6(9) . . ?
C27 C22 C23 118.8(10) . . ?
C23 C22 P2 120.5(9) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C1 119.5(11) . . ?
C1 C6 H6 120.3 . . ?
O3 C15 C16 121.4(12) . . ?
C20 C15 O3 119.6(12) . . ?
C20 C15 C16 118.9(11) . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.5(11) . . ?
C4 C5 H5 120.8 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.0(14) . . ?
C22 C27 H27 119.9 . . ?
C22 C27 C26 120.1(13) . . ?
C26 C27 H27 119.9 . . ?
C15 C20 H20 120.5 . . ?
C15 C20 C19 119.0(13) . . ?
C19 C20 H20 120.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(13) . . ?
C24 C23 H23 119.5 . . ?
O2 C11 C12 116.0(14) . . ?
O2 C11 C10 125.9(15) . . ?
C10 C11 C12 118.1(12) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(15) . . ?
C18 C19 H19 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C8 120.3(16) . . ?
C8 C13 H13 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(13) . . ?
C25 C24 H24 119.8 . . ?
C13 C8 P1 113.2(14) . . ?
C9 C8 P1 126.9(13) . . ?
C9 C8 C13 119.6(14) . . ?
O4 C25 C24 116.3(12) . . ?
C26 C25 O4 123.8(13) . . ?
C26 C25 C24 119.8(11) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(15) . . ?
C9 C10 H10 119.2 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.7(13) . . ?
C25 C26 H26 120.2 . . ?
C19 C18 C17 120.6(13) . . ?
C19 C18 C21 119.0(17) . . ?
C17 C18 C21 120.3(16) . . ?
C5 C4 C7 118.3(13) . . ?
C3 C4 C5 122.1(13) . . ?
C3 C4 C7 119.3(14) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(16) . . ?
C17 C16 H16 119.7 . . ?
C8 C9 C10 119.4(14) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.5(13) . . ?
C2 C3 H3 120.7 . . ?
C6 C1 O1 121.8(11) . . ?
C6 C1 C2 120.9(12) . . ?
C2 C1 O1 115.3(11) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(16) . . ?
C16 C17 H17 120.0 . . ?
C3 C2 C1 120.5(12) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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
Pb1 S1 2.739(3) . ?
Pb1 S2 2.919(3) . ?
Pb1 S4 3.076(3) 3_666 ?
Pb1 S3 2.752(4) . ?
S1 P1 1.999(4) . ?
S2 P1 1.960(5) . ?
P2 S4 1.975(5) . ?
P2 S3 1.988(5) . ?
P2 O3 1.597(9) . ?
P2 C22 1.793(10) . ?
P1 O1 1.556(13) . ?
P1 C8 1.986(17) . ?
O3 C15 1.398(14) . ?
O4 C25 1.372(13) . ?
O4 C28 1.381(19) . ?
O2 C11 1.352(16) . ?
O2 C14 1.35(3) . ?
O1 C1 1.412(17) . ?
C22 C27 1.385(17) . ?
C22 C23 1.389(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.361(17) . ?
C6 C1 1.371(15) . ?
C15 C20 1.386(19) . ?
C15 C16 1.41(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.38(2) . ?
C12 C13 1.350(17) . ?
C27 H27 0.9500 . ?
C27 C26 1.407(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.340(17) . ?
C11 C10 1.37(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.35(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(2) . ?
C8 C9 1.36(3) . ?
C25 C26 1.348(19) . ?
C10 H10 0.9500 . ?
C10 C9 1.38(2) . ?
C26 H26 0.9500 . ?
C18 C17 1.38(2) . ?
C18 C21 1.546(19) . ?
C4 C3 1.367(19) . ?
C4 C7 1.49(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(2) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.35(2) . ?
C1 C2 1.38(2) . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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
S1 P1 O1 C1 -68.2(10) . . . . ?
S2 P1 O1 C1 65.2(10) . . . . ?
P2 O3 C15 C20 100.5(13) . . . . ?
P2 O3 C15 C16 -82.7(14) . . . . ?
P2 C22 C27 C26 -179.0(10) . . . . ?
P2 C22 C23 C24 178.5(11) . . . . ?
S4 P2 O3 C15 -59.9(10) . . . . ?
S4 P2 C22 C27 100.6(10) . . . . ?
S4 P2 C22 C23 -77.6(10) . . . . ?
S3 P2 O3 C15 66.2(10) . . . . ?
S3 P2 C22 C27 -28.6(11) . . . . ?
S3 P2 C22 C23 153.2(9) . . . . ?
P1 O1 C1 C6 89.4(18) . . . . ?
P1 O1 C1 C2 -106.9(17) . . . . ?
P1 C8 C9 C10 174.5(9) . . . . ?
O3 P2 C22 C27 -143.0(10) . . . . ?
O3 P2 C22 C23 38.8(11) . . . . ?
O3 C15 C20 C19 177.9(11) . . . . ?
O3 C15 C16 C17 -178.1(13) . . . . ?
O4 C25 C26 C27 -178.4(12) . . . . ?
O2 C11 C10 C9 -177.5(11) . . . . ?
O1 C1 C2 C3 -164.0(17) . . . . ?
C22 P2 O3 C15 -178.0(10) . . . . ?
C22 C27 C26 C25 -1(2) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C6 C5 C4 C3 2(3) . . . . ?
C6 C5 C4 C7 -171.8(17) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C15 C20 C19 C18 -0.1(19) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C5 C6 C1 O1 164.0(15) . . . . ?
C5 C6 C1 C2 1(3) . . . . ?
C5 C4 C3 C2 0(3) . . . . ?
C12 C11 C10 C9 2.0(17) . . . . ?
C12 C13 C8 P1 -173.8(9) . . . . ?
C12 C13 C8 C9 1.5(18) . . . . ?
C27 C22 C23 C24 0.3(19) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C20 C19 C18 C17 -1(2) . . . . ?
C20 C19 C18 C21 -176.6(14) . . . . ?
C23 C22 C27 C26 -0.8(19) . . . . ?
C23 C24 C25 O4 177.7(12) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C11 C12 C13 C8 -1.2(17) . . . . ?
C11 C10 C9 C8 -1.7(18) . . . . ?
C19 C18 C17 C16 0(3) . . . . ?
C13 C12 C11 O2 179.0(10) . . . . ?
C13 C12 C11 C10 -0.5(17) . . . . ?
C13 C8 C9 C10 -0.1(18) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C8 P1 O1 C1 -179.4(9) . . . . ?
C4 C3 C2 C1 0(3) . . . . ?
C16 C15 C20 C19 1.0(19) . . . . ?
C28 O4 C25 C24 179.3(13) . . . . ?
C28 O4 C25 C26 1.0(19) . . . . ?
C1 C6 C5 C4 -2(2) . . . . ?
C7 C4 C3 C2 172.9(19) . . . . ?
C21 C18 C17 C16 176.3(16) . . . . ?
C14 O2 C11 C12 -177.2(15) . . . . ?
C14 O2 C11 C10 2(2) . . . . ?
