#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/72/2207200.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_2207200
loop_
_publ_author_name
'Ma, Ai-Qing'
'Zhu, Long-Guan'
'Cai, Guo-Qiang'
_publ_section_title
;
 Poly[[aqua(1,10-phenanthroline)lead(II)]-μ₃-3-sulfonatobenzoato]
;
_journal_coeditor_code           CV6590
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2264
_journal_page_last               m2266
_journal_paper_doi               10.1107/S1600536805031995
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pb (C7 H4 O5 S) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C19 H14 N2 O6 Pb S'
_chemical_formula_sum            'C19 H14 N2 O6 Pb S'
_chemical_formula_weight         605.57
_chemical_name_systematic
;
Poly[[aqua(1,10-phenanthroline)lead(II)]-μ₃-3-sulfonatobenzoato]
;
_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                99.6840(10)
_cell_angle_beta                 98.1090(10)
_cell_angle_gamma                102.6140(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8033(6)
_cell_length_b                   11.1687(10)
_cell_length_c                   12.6787(11)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.25
_cell_volume                     910.76(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.419
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.027
_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)+(0.0409P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                2993
_reflns_number_total             3148
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6590.cif
_cod_data_source_block           I
_cod_database_code               2207200
_cod_database_fobs_code          2207200
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
Pb1 0.15034(3) 0.193427(16) 0.159983(14) 0.02092(9) Uani d . 1 Pb
S1 0.2586(2) 0.90156(12) 0.12656(11) 0.0241(3) Uani d . 1 S
O1 -0.0915(6) 0.3402(4) 0.1710(4) 0.0422(11) Uani d . 1 O
O2 0.2283(6) 0.4337(4) 0.1747(4) 0.0385(10) Uani d . 1 O
O3 0.2009(7) 0.9436(4) 0.0262(4) 0.0394(11) Uani d . 1 O
O4 0.2427(7) 0.9911(4) 0.2219(3) 0.0357(10) Uani d . 1 O
O5 0.4528(6) 0.8681(4) 0.1356(4) 0.0448(12) Uani d . 1 O
O6 0.5115(7) 0.2047(5) 0.1029(4) 0.0454(11) Uani d D 1 O
N1 0.3803(7) 0.2865(4) 0.3411(4) 0.0273(10) Uani d . 1 N
N2 -0.0160(7) 0.1562(4) 0.3226(4) 0.0269(10) Uani d . 1 N
C1 0.5711(10) 0.3545(6) 0.3499(6) 0.0446(17) Uani d . 1 C
H1 0.6193 0.3700 0.2872 0.053 Uiso calc R 1 H
C2 0.6993(10) 0.4026(7) 0.4497(6) 0.054(2) Uani d . 1 C
H2 0.8308 0.4511 0.4530 0.065 Uiso calc R 1 H
C3 0.6371(11) 0.3804(9) 0.5422(7) 0.063(2) Uani d . 1 C
H3 0.7270 0.4089 0.6087 0.076 Uiso calc R 1 H
C4 0.4342(10) 0.3136(7) 0.5369(5) 0.0414(16) Uani d . 1 C
C5 0.3480(13) 0.2892(9) 0.6308(5) 0.066(2) Uani d . 1 C
H5 0.4293 0.3193 0.6996 0.079 Uiso calc R 1 H
C6 0.1559(13) 0.2250(9) 0.6216(6) 0.067(2) Uani d . 1 C
H6 0.1054 0.2118 0.6842 0.080 Uiso calc R 1 H
C7 0.0235(11) 0.1754(7) 0.5174(5) 0.0438(16) Uani d . 1 C
C8 -0.1780(12) 0.1079(8) 0.5045(6) 0.056(2) Uani d . 1 C
H8 -0.2338 0.0903 0.5647 0.067 Uiso calc R 1 H
C9 -0.2940(12) 0.0673(8) 0.4017(7) 0.060(2) Uani d . 1 C
H9 -0.4301 0.0229 0.3917 0.072 Uiso calc R 1 H
C10 -0.2071(10) 0.0927(6) 0.3125(6) 0.0410(15) Uani d . 1 C
H10 -0.2869 0.0638 0.2432 0.049 Uiso calc R 1 H
C11 0.3090(8) 0.2671(5) 0.4333(4) 0.0271(12) Uani d . 1 C
C12 0.1011(9) 0.1979(5) 0.4228(5) 0.0297(13) Uani d . 1 C
C13 0.0416(9) 0.4325(5) 0.1628(5) 0.0269(12) Uani d . 1 C
C14 -0.0216(8) 0.5474(5) 0.1380(4) 0.0221(11) Uani d . 1 C
C16 0.0703(8) 0.7634(5) 0.1216(4) 0.0203(11) Uani d . 1 C
C15 0.1244(8) 0.6550(5) 0.1404(4) 0.0223(11) Uani d . 1 C
H15 0.2623 0.6551 0.1549 0.027 Uiso calc R 1 H
C17 -0.1377(8) 0.7626(5) 0.0989(4) 0.0242(11) Uani d . 1 C
H17 -0.1762 0.8347 0.0864 0.029 Uiso calc R 1 H
C18 -0.2839(8) 0.6553(5) 0.0953(4) 0.0262(12) Uani d . 1 C
H18 -0.4219 0.6546 0.0791 0.031 Uiso calc R 1 H
C19 -0.2289(8) 0.5477(5) 0.1154(4) 0.0266(12) Uani d . 1 C
H19 -0.3296 0.4759 0.1139 0.032 Uiso calc R 1 H
H6B 0.634(4) 0.244(6) 0.132(4) 0.050 Uiso d D 1 H
H6A 0.511(8) 0.159(5) 0.042(3) 0.050 Uiso d D 1 H
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pb1 N2 . . 65.43(14) yes
N1 Pb1 O1 . . 97.97(15) yes
N2 Pb1 O1 . . 75.17(14) yes
N1 Pb1 O2 . . 74.54(15) yes
N2 Pb1 O2 . . 104.63(15) yes
O1 Pb1 O2 . . 50.25(13) yes
N1 Pb1 O6 . . 79.96(14) yes
N2 Pb1 O6 . . 138.16(15) yes
O1 Pb1 O6 . . 135.03(15) yes
O2 Pb1 O6 . . 86.97(15) yes
N1 Pb1 O4 . 1_545 77.75(14) yes
N2 Pb1 O4 . 1_545 71.81(13) yes
O1 Pb1 O4 . 1_545 145.32(13) yes
O2 Pb1 O4 . 1_545 150.62(13) yes
O6 Pb1 O4 . 1_545 78.71(15) yes
N1 Pb1 O3 . 2_565 166.16(13) yes
N2 Pb1 O3 . 2_565 100.75(13) yes
O1 Pb1 O3 . 2_565 78.26(14) yes
O2 Pb1 O3 . 2_565 111.53(12) yes
O6 Pb1 O3 . 2_565 112.21(13) yes
O4 Pb1 O3 1_545 2_565 97.66(12) yes
O5 S1 O3 . . 113.8(3) yes
O5 S1 O4 . . 113.5(3) yes
O3 S1 O4 . . 110.9(3) yes
O5 S1 C16 . . 106.5(2) ?
O3 S1 C16 . . 105.8(2) ?
O4 S1 C16 . . 105.6(2) ?
C13 O1 Pb1 . . 93.5(3) ?
C13 O2 Pb1 . . 92.2(3) ?
S1 O4 Pb1 . 1_565 109.9(2) ?
Pb1 O6 H6B . . 135(4) ?
Pb1 O6 H6A . . 116(4) ?
H6B O6 H6A . . 109(5) ?
C1 N1 C11 . . 118.8(5) ?
C1 N1 Pb1 . . 121.9(4) ?
C11 N1 Pb1 . . 119.2(3) ?
C10 N2 C12 . . 119.1(5) ?
C10 N2 Pb1 . . 122.7(4) ?
C12 N2 Pb1 . . 118.1(4) ?
N1 C1 C2 . . 121.8(7) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C3 C2 C1 . . 121.0(7) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 119.0(6) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C3 C4 C11 . . 117.8(6) ?
C3 C4 C5 . . 123.9(6) ?
C11 C4 C5 . . 118.3(6) ?
C6 C5 C4 . . 121.7(7) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C7 . . 121.7(7) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C8 C7 C12 . . 118.0(6) ?
C8 C7 C6 . . 123.4(7) ?
C12 C7 C6 . . 118.6(7) ?
C9 C8 C7 . . 119.1(6) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C8 C9 C10 . . 119.7(7) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
N2 C10 C9 . . 122.4(7) ?
N2 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
N1 C11 C4 . . 121.5(5) ?
N1 C11 C12 . . 118.2(5) ?
C4 C11 C12 . . 120.3(5) ?
N2 C12 C7 . . 121.7(6) ?
N2 C12 C11 . . 118.9(5) ?
C7 C12 C11 . . 119.4(6) ?
O1 C13 O2 . . 122.2(5) ?
O1 C13 C14 . . 119.4(5) ?
O2 C13 C14 . . 118.4(5) ?
C15 C14 C19 . . 119.0(5) ?
C15 C14 C13 . . 120.2(5) ?
C19 C14 C13 . . 120.8(5) ?
C15 C16 C17 . . 119.2(5) ?
C15 C16 S1 . . 121.1(4) ?
C17 C16 S1 . . 119.7(4) ?
C14 C15 C16 . . 121.4(5) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C18 C17 C16 . . 119.7(5) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C19 . . 120.8(5) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C18 C19 C14 . . 119.9(5) ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
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
Pb1 O1 . 2.565(4) yes
Pb1 O2 . 2.589(4) yes
Pb1 O3 2_565 3.036(4) yes
Pb1 O4 1_545 2.683(4) yes
Pb1 O6 . 2.641(4) yes
Pb1 N1 . 2.505(4) yes
Pb1 N2 . 2.539(4) yes
S1 O3 . 1.461(4) yes
S1 O4 . 1.466(4) yes
S1 O5 . 1.444(4) yes
S1 C16 . 1.763(5) ?
O1 C13 . 1.245(7) ?
O2 C13 . 1.254(7) ?
O4 Pb1 1_565 2.683(4) ?
O6 H6B . 0.85(5) ?
O6 H6A . 0.85(4) ?
N1 C1 . 1.332(8) ?
N1 C11 . 1.359(7) ?
N2 C10 . 1.315(8) ?
N2 C12 . 1.348(7) ?
C1 C2 . 1.380(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.345(11) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.405(11) ?
C3 H3 . 0.9300 ?
C4 C11 . 1.407(8) ?
C4 C5 . 1.439(10) ?
C5 C6 . 1.325(11) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.437(10) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.385(11) ?
C7 C12 . 1.414(8) ?
C8 C9 . 1.372(11) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.389(10) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.432(8) ?
C13 C14 . 1.506(7) ?
C14 C15 . 1.375(7) ?
C14 C19 . 1.400(8) ?
C16 C15 . 1.387(7) ?
C16 C17 . 1.402(7) ?
C15 H15 . 0.9300 ?
C17 C18 . 1.370(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.386(8) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6B O1 1_655 0.85(5) 1.89(4) 2.729(6) 170(7) yes
O6 H6A O5 2_665 0.85(4) 2.27(4) 3.054(7) 153(6) yes
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
N1 Pb1 O1 C13 . . 69.7(4)
N2 Pb1 O1 C13 . . 131.6(4)
O2 Pb1 O1 C13 . . 7.6(3)
O6 Pb1 O1 C13 . . -14.0(5)
O4 Pb1 O1 C13 1_545 . 149.7(3)
O3 Pb1 O1 C13 2_565 . -123.8(4)
N1 Pb1 O2 C13 . . -122.1(4)
N2 Pb1 O2 C13 . . -63.3(4)
O1 Pb1 O2 C13 . . -7.5(3)
O6 Pb1 O2 C13 . . 157.4(4)
O4 Pb1 O2 C13 1_545 . -142.1(3)
O3 Pb1 O2 C13 2_565 . 44.7(4)
O5 S1 O4 Pb1 . 1_565 124.2(2)
O3 S1 O4 Pb1 . 1_565 -5.3(3)
C16 S1 O4 Pb1 . 1_565 -119.5(2)
N2 Pb1 N1 C1 . . -177.1(5)
O1 Pb1 N1 C1 . . -107.5(5)
O2 Pb1 N1 C1 . . -62.7(5)
O6 Pb1 N1 C1 . . 27.0(5)
O4 Pb1 N1 C1 1_545 . 107.5(5)
O3 Pb1 N1 C1 2_565 . 179.4(5)
N2 Pb1 N1 C11 . . 3.0(4)
O1 Pb1 N1 C11 . . 72.6(4)
O2 Pb1 N1 C11 . . 117.5(4)
O6 Pb1 N1 C11 . . -152.9(4)
O4 Pb1 N1 C11 1_545 . -72.4(4)
O3 Pb1 N1 C11 2_565 . -0.5(8)
N1 Pb1 N2 C10 . . -179.7(5)
O1 Pb1 N2 C10 . . 74.1(5)
O2 Pb1 N2 C10 . . 115.3(5)
O6 Pb1 N2 C10 . . -142.6(4)
O4 Pb1 N2 C10 1_545 . -95.1(5)
O3 Pb1 N2 C10 2_565 . -0.5(5)
N1 Pb1 N2 C12 . . -3.3(4)
O1 Pb1 N2 C12 . . -109.5(4)
O2 Pb1 N2 C12 . . -68.4(4)
O6 Pb1 N2 C12 . . 33.7(5)
O4 Pb1 N2 C12 1_545 . 81.2(4)
O3 Pb1 N2 C12 2_565 . 175.8(4)
C11 N1 C1 C2 . . 1.8(10)
Pb1 N1 C1 C2 . . -178.1(5)
N1 C1 C2 C3 . . 1.3(12)
C1 C2 C3 C4 . . -3.9(13)
C2 C3 C4 C11 . . 3.4(12)
C2 C3 C4 C5 . . -177.1(8)
C3 C4 C5 C6 . . -179.6(9)
C11 C4 C5 C6 . . -0.1(13)
C4 C5 C6 C7 . . 0.5(14)
C5 C6 C7 C8 . . 180.0(9)
C5 C6 C7 C12 . . -1.0(12)
C12 C7 C8 C9 . . -0.8(11)
C6 C7 C8 C9 . . 178.2(8)
C7 C8 C9 C10 . . 1.0(13)
C12 N2 C10 C9 . . 0.4(10)
Pb1 N2 C10 C9 . . 176.7(5)
C8 C9 C10 N2 . . -0.8(12)
C1 N1 C11 C4 . . -2.1(9)
Pb1 N1 C11 C4 . . 177.8(5)
C1 N1 C11 C12 . . 177.6(6)
Pb1 N1 C11 C12 . . -2.5(7)
C3 C4 C11 N1 . . -0.5(10)
C5 C4 C11 N1 . . -180.0(6)
C3 C4 C11 C12 . . 179.8(6)
C5 C4 C11 C12 . . 0.3(10)
C10 N2 C12 C7 . . -0.2(8)
Pb1 N2 C12 C7 . . -176.7(4)
C10 N2 C12 C11 . . -180.0(5)
Pb1 N2 C12 C11 . . 3.6(6)
C8 C7 C12 N2 . . 0.4(10)
C6 C7 C12 N2 . . -178.6(6)
C8 C7 C12 C11 . . -179.8(6)
C6 C7 C12 C11 . . 1.2(9)
N1 C11 C12 N2 . . -0.8(8)
C4 C11 C12 N2 . . 179.0(6)
N1 C11 C12 C7 . . 179.4(5)
C4 C11 C12 C7 . . -0.8(9)
Pb1 O1 C13 O2 . . -14.3(6)
Pb1 O1 C13 C14 . . 165.9(4)
Pb1 O2 C13 O1 . . 14.1(6)
Pb1 O2 C13 C14 . . -166.0(4)
O1 C13 C14 C15 . . 172.9(5)
O2 C13 C14 C15 . . -7.0(8)
O1 C13 C14 C19 . . -5.2(8)
O2 C13 C14 C19 . . 174.9(5)
O5 S1 C16 C15 . . 8.4(5)
O3 S1 C16 C15 . . 129.9(4)
O4 S1 C16 C15 . . -112.5(4)
O5 S1 C16 C17 . . -171.9(4)
O3 S1 C16 C17 . . -50.5(5)
O4 S1 C16 C17 . . 67.2(5)
C19 C14 C15 C16 . . 0.4(8)
C13 C14 C15 C16 . . -177.7(5)
C17 C16 C15 C14 . . -0.5(8)
S1 C16 C15 C14 . . 179.2(4)
C15 C16 C17 C18 . . -0.2(8)
S1 C16 C17 C18 . . -179.9(4)
C16 C17 C18 C19 . . 1.0(8)
C17 C18 C19 C14 . . -1.1(8)
C15 C14 C19 C18 . . 0.4(8)
C13 C14 C19 C18 . . 178.5(5)
