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#$Date: 2016-03-21 17:57:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178797 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/51/4105191.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_4105191
loop_
_publ_author_name
'J. Sreedhar Reddy'
'Venkataramanarao G. Anand'
_publ_contact_author_address
;
Department of Chemistry 
Indian Institute of Science Education and Research 
900 NCL Innovation Park
Dr.Homi Bhabha Road
Pune 411 008
India.
;
_publ_contact_author_email       vg.anand@iiserpune.ac.in
_publ_contact_author_fax         '091 20 25898022'
_publ_contact_author_name        'Venkataramanarao G. Anand'
_publ_contact_author_phone       '091 20 25898021'
_publ_section_title
;
 Aromatic Expanded Isophlorins: Stable 30π Annulene Analogues with
 Diverse Structural Features
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15433
_journal_page_last               15439
_journal_paper_doi               10.1021/ja906290d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C66 H12 F30 O3 S3 . (H2 O)5'
_chemical_formula_sum            'C66 H22 F30 O8 S3'
_chemical_formula_weight         1609.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.7594(8)
_cell_length_b                   7.9014(3)
_cell_length_c                   21.7277(6)
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      2.5
_cell_volume                     4250.7(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP 32 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare etal., 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs (Kappa apex2)'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15146
_diffrn_reflns_theta_full        20.24
_diffrn_reflns_theta_max         20.24
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.1161
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3325
_reflns_number_gt                1588
_reflns_number_total             2320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906290d_si_006.cif
_cod_data_source_block           s3o3
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4105191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, 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
C1 C 0.3986(4) 0.2500 0.9127(4) 0.083(3) Uani 1 2 d S . .
C2 C 0.4547(4) 0.2500 0.9255(4) 0.093(3) Uani 1 2 d S . .
H2 H 0.4701 0.2500 0.9645 0.111 Uiso 1 2 calc SR . .
C3 C 0.4823(4) 0.2500 0.8714(5) 0.095(3) Uani 1 2 d S . .
H3 H 0.5196 0.2500 0.8671 0.114 Uiso 1 2 calc SR . .
C4 C 0.4438(4) 0.2500 0.8223(4) 0.077(3) Uani 1 2 d S . .
C5 C 0.4508(3) 0.2500 0.7611(4) 0.076(3) Uani 1 2 d S . .
C6 C 0.5072(4) 0.2500 0.7373(4) 0.081(3) Uani 1 2 d S . .
C7 C 0.5351(3) 0.3912(15) 0.7234(4) 0.099(3) Uani 1 1 d . . .
C8 C 0.5843(4) 0.3965(15) 0.6979(4) 0.113(3) Uani 1 1 d . . .
C9 C 0.6086(5) 0.2500 0.6846(6) 0.123(6) Uani 1 2 d S . .
C11 C 0.4091(4) 0.2500 0.7154(4) 0.087(3) Uani 1 2 d S . .
C12 C 0.3539(5) 0.2500 0.7208(5) 0.168(8) Uani 1 2 d S . .
H12 H 0.3367 0.2500 0.7589 0.202 Uiso 1 2 calc SR . .
C13 C 0.3270(4) 0.2500 0.6687(5) 0.173(8) Uani 1 2 d S . .
H13 H 0.2894 0.2500 0.6672 0.208 Uiso 1 2 calc SR . .
C14 C 0.3585(4) 0.2500 0.6163(4) 0.094(3) Uani 1 2 d S . .
C15 C 0.3450(4) 0.2500 0.5525(4) 0.087(3) Uani 1 2 d S . .
C16 C 0.3916(4) 0.2500 0.5071(5) 0.093(4) Uani 1 2 d S . .
C17 C 0.4136(4) 0.392(2) 0.4879(4) 0.130(4) Uani 1 1 d . . .
C18 C 0.4603(5) 0.396(2) 0.4434(5) 0.155(6) Uani 1 1 d . . .
C19 C 0.4726(10) 0.2500 0.4334(11) 0.164(11) Uani 1 2 d SU . .
C20 C 0.2951(4) 0.2500 0.5279(4) 0.086(3) Uani 1 2 d S . .
C21 C 0.2771(4) 0.2500 0.4656(4) 0.108(4) Uani 1 2 d S . .
H21 H 0.2991 0.2500 0.4310 0.129 Uiso 1 2 calc SR . .
C22 C 0.3564(4) 0.2500 0.9500(4) 0.078(3) Uani 1 2 d S . .
C23 C 0.3001(4) 0.2500 0.9323(4) 0.086(3) Uani 1 2 d S . .
C24 C 0.2768(4) 0.2500 0.8753(5) 0.155(7) Uani 1 2 d S . .
H24 H 0.2970 0.2500 0.8392 0.186 Uiso 1 2 calc SR . .
C25 C 0.3687(4) 0.2500 1.0181(5) 0.083(3) Uani 1 2 d S . .
C26 C 0.3751(3) 0.3975(14) 1.0499(4) 0.103(3) Uani 1 1 d . . .
C27 C 0.3869(4) 0.3970(16) 1.1128(4) 0.119(4) Uani 1 1 d . . .
C28 C 0.3922(5) 0.2500 1.1426(6) 0.122(6) Uani 1 2 d S . .
O1 O 0.3933(2) 0.2500 0.8487(3) 0.080(2) Uani 1 2 d S . .
O2 O 0.2500 0.2500 0.5657(4) 0.081(3) Uani 1 4 d S . .
F1 F 0.3937(3) 0.5452(11) 0.5051(3) 0.170(3) Uani 1 1 d . . .
F2 F 0.4777(4) 0.5393(19) 0.4277(3) 0.267(6) Uani 1 1 d . . .
F3 F 0.5201(3) 0.2500 0.3881(4) 0.329(12) Uani 1 2 d S . .
F4 F 0.5103(2) 0.5437(9) 0.7338(3) 0.147(2) Uani 1 1 d . . .
F5 F 0.6085(2) 0.5455(10) 0.6828(3) 0.175(3) Uani 1 1 d . . .
F6 F 0.6590(3) 0.2500 0.6572(4) 0.186(4) Uani 1 2 d S . .
F7 F 0.3703(3) 0.5428(9) 1.0220(3) 0.161(3) Uani 1 1 d . . .
F8 F 0.3926(3) 0.5457(10) 1.1419(3) 0.181(3) Uani 1 1 d . . .
F9 F 0.4029(3) 0.2500 1.2030(3) 0.176(4) Uani 1 2 d S . .
S1 S 0.2500 0.2500 0.98657(15) 0.0803(14) Uani 1 4 d S . .
S2 S 0.42459(9) 0.2500 0.63916(10) 0.0807(12) Uani 1 2 d S . .
O3 O 0.454(2) 0.7500 0.892(3) 0.243(12) Uiso 0.34(2) 2 d SP A 1
O3B O 0.367(3) 0.7500 0.789(4) 0.243(12) Uiso 0.21(2) 2 d SP B 1
O3A O 0.4019(19) 0.7500 0.849(2) 0.243(12) Uiso 0.45(2) 2 d SP C 2
O4 O 0.2500 0.2500 0.242(3) 0.40(2) Uiso 0.72(6) 4 d SP D 1
O4A O 0.2500 0.7500 0.214(3) 0.40(2) Uiso 0.60(4) 4 d SP E 2
O4B O 0.2500 0.064(14) 0.219(4) 0.40(2) Uiso 0.34(3) 2 d SP F 2
O5 O 0.663(3) 0.2500 0.317(3) 0.33(3) Uiso 0.407(17) 2 d SP G 1
O5A O 0.7500 0.2500 0.418(8) 0.33(3) Uiso 0.19(3) 4 d SP H 2
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'
F F 0.0171 0.0103 '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
C22 C1 O1 122.5(8) . .
C22 C1 C2 130.9(9) . .
O1 C1 C2 106.6(7) . .
C3 C2 C1 109.0(8) . .
C3 C2 H2 125.5 . .
C1 C2 H2 125.5 . .
C2 C3 C4 108.1(9) . .
C2 C3 H3 126.0 . .
C4 C3 H3 126.0 . .
C5 C4 O1 122.1(8) . .
C5 C4 C3 130.9(9) . .
O1 C4 C3 107.1(8) . .
C4 C5 C11 126.5(8) . .
C4 C5 C6 117.7(8) . .
C11 C5 C6 115.8(8) . .
C7 C6 C7 111.9(12) . 8_565
C7 C6 C5 124.0(6) . .
C7 C6 C5 124.0(6) 8_565 .
C8 C7 C6 125.8(11) . .
C8 C7 F4 116.6(10) . .
C6 C7 F4 117.5(7) . .
C9 C8 C7 118.2(11) . .
C9 C8 F5 119.9(8) . .
C7 C8 F5 121.8(10) . .
C8 C9 C8 120.1(12) 8_565 .
C8 C9 F6 120.0(6) 8_565 .
C8 C9 F6 120.0(6) . .
C12 C11 C5 131.1(9) . .
C12 C11 S2 108.0(7) . .
C5 C11 S2 120.9(7) . .
C13 C12 C11 115.5(10) . .
C13 C12 H12 122.3 . .
C11 C12 H12 122.3 . .
C12 C13 C14 115.1(10) . .
C12 C13 H13 122.5 . .
C14 C13 H13 122.5 . .
C13 C14 C15 131.9(9) . .
C13 C14 S2 107.6(7) . .
C15 C14 S2 120.5(7) . .
C20 C15 C14 127.0(8) . .
C20 C15 C16 116.1(8) . .
C14 C15 C16 116.9(8) . .
C17 C16 C17 117.4(15) . 8_565
C17 C16 C15 121.3(7) . .
C17 C16 C15 121.3(7) 8_565 .
C16 C17 F1 121.5(9) . .
C16 C17 C18 122.2(14) . .
F1 C17 C18 116.2(12) . .
C19 C18 F2 136.2(19) . .
C19 C18 C17 107.0(17) . .
F2 C18 C17 116.8(15) . .
C18 C19 C18 144(3) . 8_565
C18 C19 F3 107.9(14) . .
C18 C19 F3 107.9(14) 8_565 .
C15 C20 O2 120.3(8) . .
C15 C20 C21 131.6(8) . .
O2 C20 C21 108.1(8) . .
C21 C21 C20 108.2(5) 2 .
C21 C21 H21 125.9 2 .
C20 C21 H21 125.9 . .
C1 C22 C23 126.8(8) . .
C1 C22 C25 116.2(8) . .
C23 C22 C25 117.0(8) . .
C24 C23 C22 130.4(9) . .
C24 C23 S1 108.6(8) . .
C22 C23 S1 121.0(7) . .
C24 C24 C23 115.0(6) 2 .
C24 C24 H24 122.5 2 .
C23 C24 H24 122.5 . .
C26 C25 C26 117.4(12) . 8_565
C26 C25 C22 121.3(6) . .
C26 C25 C22 121.3(6) 8_565 .
F7 C26 C25 120.5(8) . .
F7 C26 C27 118.4(9) . .
C25 C26 C27 121.2(10) . .
C28 C27 F8 121.4(8) . .
C28 C27 C26 119.8(11) . .
F8 C27 C26 118.8(10) . .
C27 C28 C27 120.7(14) . 8_565
C27 C28 F9 119.7(7) . .
C27 C28 F9 119.7(7) 8_565 .
C4 O1 C1 109.3(6) . .
C20 O2 C20 107.3(9) . 2
C23 S1 C23 92.9(6) 2 .
C11 S2 C14 93.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C22 1.321(12) .
C1 O1 1.398(11) .
C1 C2 1.416(13) .
C2 C3 1.359(13) .
C2 H2 0.9300 .
C3 C4 1.430(13) .
C3 H3 0.9300 .
C4 C5 1.341(13) .
C4 O1 1.376(11) .
C5 C11 1.432(13) .
C5 C6 1.487(13) .
C6 C7 1.346(10) .
C6 C7 1.346(10) 8_565
C7 C8 1.341(13) .
C7 F4 1.371(10) .
C8 C9 1.336(11) .
C8 F5 1.361(11) .
C9 C8 1.336(11) 8_565
C9 F6 1.382(14) .
C11 C12 1.373(14) .
C11 S2 1.699(9) .
C12 C13 1.315(14) .
C12 H12 0.9300 .
C13 C14 1.381(14) .
C13 H13 0.9300 .
C14 C15 1.425(13) .
C14 S2 1.709(10) .
C15 C20 1.347(12) .
C15 C16 1.519(14) .
C16 C17 1.318(13) .
C16 C17 1.318(13) 8_565
C17 F1 1.356(13) .
C17 C18 1.508(16) .
C18 C19 1.21(2) .
C18 F2 1.261(15) .
C19 C18 1.21(2) 8_565
C19 F3 1.53(3) .
C20 O2 1.386(10) .
C20 C21 1.424(12) .
C21 C21 1.343(19) 2
C21 H21 0.9300 .
C22 C23 1.447(13) .
C22 C25 1.510(14) .
C23 C24 1.368(14) .
C23 S1 1.711(9) .
C24 C24 1.33(2) 2
C24 H24 0.9300 .
C25 C26 1.364(10) .
C25 C26 1.364(10) 8_565
C26 F7 1.303(10) .
C26 C27 1.397(13) .
C27 C28 1.337(11) .
C27 F8 1.341(11) .
C28 C27 1.337(11) 8_565
C28 F9 1.339(15) .
O2 C20 1.386(10) 2
S1 C23 1.711(9) 2
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_4
C22 C1 C2 C3 180.000(3) . .
O1 C1 C2 C3 0.000(3) . .
C1 C2 C3 C4 0.000(3) . .
C2 C3 C4 C5 180.000(3) . .
C2 C3 C4 O1 0.000(2) . .
O1 C4 C5 C11 0.000(3) . .
C3 C4 C5 C11 180.000(2) . .
O1 C4 C5 C6 180.000(2) . .
C3 C4 C5 C6 0.000(3) . .
C4 C5 C6 C7 -92.2(9) . .
C11 C5 C6 C7 87.8(9) . .
C4 C5 C6 C7 92.2(9) . 8_565
C11 C5 C6 C7 -87.8(9) . 8_565
C7 C6 C7 C8 1.0(15) 8_565 .
C5 C6 C7 C8 -175.0(8) . .
C7 C6 C7 F4 178.2(5) 8_565 .
C5 C6 C7 F4 2.2(13) . .
C6 C7 C8 C9 0.1(15) . .
F4 C7 C8 C9 -177.1(9) . .
C6 C7 C8 F5 176.9(9) . .
F4 C7 C8 F5 -0.2(12) . .
C7 C8 C9 C8 -1.4(19) . 8_565
F5 C8 C9 C8 -178.3(7) . 8_565
C7 C8 C9 F6 178.8(9) . .
F5 C8 C9 F6 1.9(17) . .
C4 C5 C11 C12 0.000(3) . .
C6 C5 C11 C12 180.000(2) . .
C4 C5 C11 S2 180.000(2) . .
C6 C5 C11 S2 0.000(2) . .
C5 C11 C12 C13 180.000(2) . .
S2 C11 C12 C13 0.000(2) . .
C11 C12 C13 C14 0.000(2) . .
C12 C13 C14 C15 180.000(2) . .
C12 C13 C14 S2 0.000(2) . .
C13 C14 C15 C20 0.000(2) . .
S2 C14 C15 C20 180.000(2) . .
C13 C14 C15 C16 180.000(2) . .
S2 C14 C15 C16 0.000(2) . .
C20 C15 C16 C17 91.9(9) . .
C14 C15 C16 C17 -88.1(9) . .
C20 C15 C16 C17 -91.9(9) . 8_565
C14 C15 C16 C17 88.1(9) . 8_565
C17 C16 C17 F1 179.8(6) 8_565 .
C15 C16 C17 F1 -3.9(16) . .
C17 C16 C17 C18 3.0(17) 8_565 .
C15 C16 C17 C18 179.3(8) . .
C16 C17 C18 C19 -3.0(19) . .
F1 C17 C18 C19 -180.0(15) . .
C16 C17 C18 F2 179.1(9) . .
F1 C17 C18 F2 2.2(13) . .
F2 C18 C19 C18 -178(2) . 8_565
C17 C18 C19 C18 5(5) . 8_565
F2 C18 C19 F3 -3(3) . .
C17 C18 C19 F3 179.9(10) . .
C14 C15 C20 O2 0.000(2) . .
C16 C15 C20 O2 180.000(1) . .
C14 C15 C20 C21 180.000(2) . .
C16 C15 C20 C21 0.000(2) . .
C15 C20 C21 C21 180.000(1) . 2
O2 C20 C21 C21 0.000(2) . 2
O1 C1 C22 C23 0.000(4) . .
C2 C1 C22 C23 180.000(3) . .
O1 C1 C22 C25 180.000(3) . .
C2 C1 C22 C25 0.000(4) . .
C1 C22 C23 C24 0.000(4) . .
C25 C22 C23 C24 180.000(3) . .
C1 C22 C23 S1 180.000(2) . .
C25 C22 C23 S1 0.000(3) . .
C22 C23 C24 C24 180.000(2) . 2
S1 C23 C24 C24 0.000(4) . 2
C1 C22 C25 C26 89.2(8) . .
C23 C22 C25 C26 -90.8(8) . .
C1 C22 C25 C26 -89.2(8) . 8_565
C23 C22 C25 C26 90.8(8) . 8_565
C26 C25 C26 F7 179.0(6) 8_565 .
C22 C25 C26 F7 0.5(14) . .
C26 C25 C26 C27 -1.1(16) 8_565 .
C22 C25 C26 C27 -179.5(8) . .
F7 C26 C27 C28 -179.8(10) . .
C25 C26 C27 C28 0.3(15) . .
F7 C26 C27 F8 0.2(13) . .
C25 C26 C27 F8 -179.7(8) . .
F8 C27 C28 C27 -179.4(7) . 8_565
C26 C27 C28 C27 1(2) . 8_565
F8 C27 C28 F9 0.7(18) . .
C26 C27 C28 F9 -179.3(9) . .
C5 C4 O1 C1 180.000(2) . .
C3 C4 O1 C1 0.000(2) . .
C22 C1 O1 C4 180.000(3) . .
C2 C1 O1 C4 0.000(2) . .
C15 C20 O2 C20 180.000(1) . 2
C21 C20 O2 C20 0.000(1) . 2
C24 C23 S1 C23 0.000(2) . 2
C22 C23 S1 C23 180.000(2) . 2
C12 C11 S2 C14 0.000(2) . .
C5 C11 S2 C14 180.000(2) . .
C13 C14 S2 C11 0.000(2) . .
C15 C14 S2 C11 180.000(2) . .
