# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Michel Giffard'
_publ_contact_author_email       MICHEL.GIFFARD@UNIV-ANGERS.FR

_publ_section_title              
;
Polymorphism of lead (II) benzenethiolate:
a noncentrosymmetric new allotropic form of Pb(SPh)2
;
loop_
_publ_author_name
'Michel Giffard'
'Benoit Gravoueille'
'Jerome Luc'
'Nicolas Mercier'
'Emilie Ripaud'
'Bouchta Sahraoui'

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_new
_database_code_depnum_ccdc_archive 'CCDC 670193'

_audit_creation_date             2007-10-08T18:16:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C12 H10 Pb S2'
_chemical_formula_weight         425.54
_chemical_absolute_configuration ad

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, -z+1/2'
'x+1/2, -y, -z'
'x, -y, z+1/2'

_cell_length_a                   27.1492(11)
_cell_length_b                   6.0119(2)
_cell_length_c                   7.2935(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1190.43(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    14.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_T_max  0.282

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 9

_diffrn_reflns_number            10365
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             2205
_reflns_number_gt                1822
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0032P)²+0.6566P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2205
_refine_ls_number_parameters     136
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.027
_refine_ls_wR_factor_ref         0.0454
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.123(8)
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.849

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
S2 S 0.47586(6) 0.5847(3) 0.0081(2) 0.0321(4) Uani 1 d . . .
C1 C 0.3145(3) 0.7407(14) -0.2903(10) 0.0329(18) Uani 1 d . . .
C2 C 0.2835(3) 0.5695(14) -0.2372(9) 0.0370(18) Uani 1 d . . .
H2 H 0.296 0.4502 -0.1707 0.044 Uiso 1 calc R . .
C12 C 0.5171(3) 0.1835(13) 0.1177(12) 0.032(2) Uani 1 d . . .
H12 H 0.4853 0.1368 0.1458 0.039 Uiso 1 calc R . .
C6 C 0.2946(4) 0.9165(17) -0.3868(13) 0.039(2) Uani 1 d . . .
H6 H 0.3151 1.0323 -0.423 0.047 Uiso 1 calc R . .
C5 C 0.2451(4) 0.9259(17) -0.4313(11) 0.047(3) Uani 1 d . . .
H5 H 0.2325 1.0461 -0.4967 0.057 Uiso 1 calc R . .
C11 C 0.5568(3) 0.0410(15) 0.1496(11) 0.038(2) Uani 1 d . . .
H11 H 0.5516 -0.0994 0.1993 0.046 Uiso 1 calc R . .
C10 C 0.6032(4) 0.1096(18) 0.1072(13) 0.043(3) Uani 1 d . . .
H10 H 0.6298 0.0161 0.1307 0.052 Uiso 1 calc R . .
C4 C 0.2147(3) 0.755(2) -0.3776(12) 0.044(2) Uani 1 d . . .
H4 H 0.1813 0.7607 -0.4048 0.053 Uiso 1 calc R . .
C7 C 0.5245(2) 0.3935(11) 0.0446(8) 0.0283(16) Uani 1 d . . .
C9 C 0.6114(3) 0.3153(15) 0.0302(13) 0.046(2) Uani 1 d . . .
H9 H 0.6433 0.3579 -0.0007 0.055 Uiso 1 calc R . .
C8 C 0.5723(3) 0.4602(12) -0.0017(8) 0.0339(17) Uani 1 d . . .
H8 H 0.5779 0.5995 -0.0531 0.041 Uiso 1 calc R . .
C3 C 0.2339(3) 0.5746(14) -0.2825(9) 0.0433(19) Uani 1 d . . .
H3 H 0.2134 0.4572 -0.2493 0.052 Uiso 1 calc R . .
S1 S 0.37755(8) 0.7488(4) -0.2324(3) 0.0539(6) Uani 1 d . . .
Pb Pb 0.412419(18) 0.34159(4) -0.18456(3) 0.03837(8) Uani 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2 0.0337(9) 0.0327(9) 0.0298(9) 0.0019(7) -0.0015(7) -0.0026(8)
C1 0.033(4) 0.037(5) 0.029(4) -0.004(4) 0.007(4) 0.007(4)
C2 0.034(4) 0.047(5) 0.030(4) 0.005(3) -0.004(3) 0.006(4)
C12 0.036(5) 0.037(6) 0.024(4) -0.005(4) 0.008(4) -0.005(4)
C6 0.040(6) 0.033(5) 0.046(5) 0.003(5) 0.006(5) -0.005(5)
C5 0.061(7) 0.042(5) 0.038(6) 0.004(4) -0.005(5) 0.012(6)
C11 0.045(6) 0.035(5) 0.034(5) -0.008(4) -0.002(4) 0.002(5)
C10 0.041(6) 0.048(6) 0.041(5) -0.010(5) -0.002(4) 0.006(5)
C4 0.029(5) 0.058(6) 0.046(6) -0.007(6) -0.008(4) 0.007(5)
C7 0.028(4) 0.039(5) 0.018(3) -0.006(3) -0.001(3) -0.003(3)
C9 0.028(4) 0.057(6) 0.052(6) -0.001(4) 0.001(4) -0.003(4)
C8 0.039(4) 0.035(4) 0.028(4) -0.005(3) 0.005(3) -0.008(4)
C3 0.045(5) 0.043(5) 0.042(5) 0.002(4) 0.000(4) -0.006(4)
S1 0.0317(11) 0.0352(11) 0.0947(17) -0.0053(11) -0.0024(11) 0.0039(10)
Pb 0.03423(12) 0.03164(13) 0.04925(14) -0.00260(12) -0.0014(3) -0.0035(2)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S2 C7 1.770(7) . ?
S2 Pb 2.6604(18) . ?
S2 Pb 2.8614(17) 4_565 ?
C1 C6 1.380(12) . ?
C1 C2 1.385(11) . ?
C1 S1 1.764(8) . ?
C2 C3 1.388(10) . ?
C12 C7 1.385(10) . ?
C12 C11 1.396(11) . ?
C6 C5 1.385(13) . ?
C5 C4 1.373(14) . ?
C11 C10 1.362(13) . ?
C10 C9 1.377(13) . ?
C4 C3 1.390(13) . ?
C7 C8 1.401(9) . ?
C9 C8 1.393(11) . ?
S1 Pb 2.648(2) . ?
Pb S2 2.8614(17) 4_564 ?

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
C7 S2 Pb 101.8(2) . . ?
C7 S2 Pb 115.6(2) . 4_565 ?
Pb S2 Pb 96.26(6) . 4_565 ?
C6 C1 C2 118.3(8) . . ?
C6 C1 S1 118.7(7) . . ?
C2 C1 S1 122.9(6) . . ?
C1 C2 C3 120.5(7) . . ?
C7 C12 C11 120.8(8) . . ?
C1 C6 C5 122.1(9) . . ?
C4 C5 C6 119.1(9) . . ?
C10 C11 C12 119.4(9) . . ?
C11 C10 C9 121.0(10) . . ?
C5 C4 C3 120.1(8) . . ?
C12 C7 C8 119.2(7) . . ?
C12 C7 S2 122.8(6) . . ?
C8 C7 S2 118.0(5) . . ?
C10 C9 C8 120.4(8) . . ?
C9 C8 C7 119.2(7) . . ?
C4 C3 C2 120.0(8) . . ?
C1 S1 Pb 110.7(3) . . ?
S1 Pb S2 78.06(6) . . ?
S1 Pb S2 88.21(6) . 4_564 ?
S2 Pb S2 86.50(5) . 4_564 ?


# Attachment 'alpha_Pb_SPh_2.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-10-08 at 18:10:05
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\cifdoc.dat
# CIF files read : sad

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_sad
_database_code_depnum_ccdc_archive 'CCDC 684203'

_audit_creation_date             2007-10-08T18:10:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C12 H10 Pb S2'
_chemical_formula_weight         425.51

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m c n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.0798(13)
_cell_length_b                   5.7437(3)
_cell_length_c                   7.452(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1159.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    14.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_T_max  0.300

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 9

_diffrn_reflns_number            11520
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.21
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        29
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             1558
_reflns_number_gt                987
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+1.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr.
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1558
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0627
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.816

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pb Pb 0.75 0.40174(5) 0.41178(4) 0.04471(14) Uani 1 d S . .
S1A S 0.69382(9) 0.1540(4) 0.2130(3) 0.0271(6) Uani 0.5 d P . .
C2 C 0.6490(2) 0.5400(11) 0.0741(7) 0.0473(16) Uani 1 d . . .
H004 H 0.6815 0.5703 0.0409 0.057 Uiso 1 calc R . .
C6 C 0.5905(3) 0.2949(11) 0.2087(7) 0.0532(17) Uani 1 d . . .
H005 H 0.5822 0.1574 0.2672 0.064 Uiso 1 calc R . .
C1 C 0.6385(3) 0.3346(10) 0.1620(7) 0.0465(16) Uani 1 d . . .
C3 C 0.61349(19) 0.7006(10) 0.0341(7) 0.0360(13) Uani 1 d . . .
H007 H 0.6219 0.8366 -0.0264 0.043 Uiso 1 calc R . .
C4 C 0.5656(2) 0.6606(10) 0.0832(7) 0.0417(14) Uani 1 d . . .
H008 H 0.5413 0.77 0.058 0.05 Uiso 1 calc R . .
C5 C 0.5538(2) 0.4559(13) 0.1705(8) 0.0526(18) Uani 1 d . . .
H009 H 0.5213 0.4262 0.2036 0.063 Uiso 1 calc R . .
S1B S 0.70957(10) -0.0373(5) 0.4862(4) 0.0400(7) Uani 0.5 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb 0.0698(3) 0.03020(18) 0.03411(18) 0.00041(16) 0 0
S1A 0.0275(13) 0.0303(14) 0.0234(12) 0.0023(10) 0.0019(10) -0.0027(11)
C2 0.031(3) 0.069(4) 0.042(3) 0.018(3) 0.010(3) 0.011(3)
C6 0.092(5) 0.038(3) 0.030(3) 0.003(3) 0.000(3) -0.020(4)
C1 0.071(5) 0.044(4) 0.024(3) 0.007(3) 0.012(3) 0.018(3)
C3 0.038(3) 0.029(3) 0.041(3) 0.006(3) -0.003(2) 0.003(3)
C4 0.035(3) 0.056(4) 0.034(3) -0.007(3) -0.004(3) 0.015(3)
C5 0.041(4) 0.082(6) 0.035(3) -0.006(3) 0.006(3) -0.024(4)
S1B 0.0234(14) 0.0309(16) 0.0657(18) 0.0041(14) 0.0022(14) -0.0016(12)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb S1A 2.556(2) . ?
Pb S1A 2.556(2) 7_755 ?
Pb S1A 2.730(2) 2_655 ?
Pb S1A 2.730(2) 8_566 ?
Pb S1B 2.805(3) . ?
Pb S1B 2.805(3) 7_755 ?
S1A C1 1.860(6) . ?
S1A S1B 2.353(4) . ?
S1A Pb 2.730(2) 2_654 ?
C2 C3 1.366(7) . ?
C2 C1 1.378(8) . ?
C2 S1B 1.766(6) 8_565 ?
C6 C1 1.367(9) . ?
C6 C5 1.386(9) . ?
C3 C4 1.366(7) . ?
C4 C5 1.381(8) . ?
S1B C2 1.766(6) 8_566 ?
S1B S1B 2.190(6) 7_755 ?

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
S1A Pb S1A 73.05(11) . 7_755 ?
S1A Pb S1A 137.97(4) . 2_655 ?
S1A Pb S1A 94.56(7) 7_755 2_655 ?
S1A Pb S1A 94.56(7) . 8_566 ?
S1A Pb S1A 137.97(4) 7_755 8_566 ?
S1A Pb S1A 67.73(10) 2_655 8_566 ?
S1A Pb S1B 51.81(8) . . ?
S1A Pb S1B 81.17(8) 7_755 . ?
S1A Pb S1B 87.11(8) 2_655 . ?
S1A Pb S1B 60.95(8) 8_566 . ?
S1A Pb S1B 81.17(8) . 7_755 ?
S1A Pb S1B 51.81(8) 7_755 7_755 ?
S1A Pb S1B 60.95(8) 2_655 7_755 ?
S1A Pb S1B 87.11(8) 8_566 7_755 ?
S1B Pb S1B 45.96(11) . 7_755 ?
C1 S1A S1B 125.7(2) . . ?
C1 S1A Pb 106.7(2) . . ?
S1B S1A Pb 69.55(9) . . ?
C1 S1A Pb 110.23(19) . 2_654 ?
S1B S1A Pb 123.76(12) . 2_654 ?
Pb S1A Pb 102.13(8) . 2_654 ?
C3 C2 C1 122.5(5) . . ?
C3 C2 S1B 125.4(5) . 8_565 ?
C1 C2 S1B 111.1(4) . 8_565 ?
C1 C6 C5 121.2(6) . . ?
C6 C1 C2 117.3(6) . . ?
C6 C1 S1A 128.4(5) . . ?
C2 C1 S1A 114.1(5) . . ?
C2 C3 C4 119.7(5) . . ?
C3 C4 C5 119.3(5) . . ?
C4 C5 C6 119.9(5) . . ?
C2 S1B S1B 158.2(2) 8_566 7_755 ?
C2 S1B S1A 99.0(2) 8_566 . ?
S1B S1B S1A 100.44(9) 7_755 . ?
C2 S1B Pb 116.3(2) 8_566 . ?
S1B S1B Pb 67.02(6) 7_755 . ?
S1A S1B Pb 58.64(9) . . ?


