#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/69/7216960.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_7216960
loop_
_publ_author_name
'Moriguchi, Tetsuji'
'Inoue, Megumi'
'Yasutake, Mikio'
'Sinmyozu, Teruo'
'Sakata, Kazunori'
'Tsuge, Akihiko'
_publ_section_title
;
 Preparation and structural properties of dithia[3.3.1]metacyclophanes
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2084
_journal_paper_doi               10.1039/b106154m
_journal_year                    2001
_chemical_formula_moiety         'C33 H41 F O2 S2 '
_chemical_formula_sum            'C33 H41 F O2 S2'
_chemical_formula_weight         552.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Sat Feb 10 15:27:29 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 104.829(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3159(6)
_cell_length_b                   8.4338(2)
_cell_length_c                   20.4494(5)
_cell_measurement_reflns_used    29703
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3053.66(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28279
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.0017(10)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5320
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00084|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                5320
_reflns_number_total             6994
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b106154m.txt
_cod_data_source_block           Fluoro[3.3.1]MCP
_cod_original_cell_volume        3053.7(1)
_cod_original_formula_sum        'C33 H41 F O2 S2 '
_cod_database_code               7216960
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,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_calc_flag
S(1) S 0.09467(2) 0.62335(4) 0.93490(2) 0.02031(9) Uani 1.00 d
S(2) S 0.34494(2) 0.49424(4) 0.71555(2) 0.02057(9) Uani 1.00 d
F(1) F 0.16186(4) 0.51801(10) 0.79967(4) 0.0203(2) Uani 1.00 d
O(1) O 0.06836(5) 0.1680(1) 0.90103(4) 0.0178(2) Uani 1.00 d
O(2) O 0.22967(5) 0.2056(1) 0.83393(4) 0.0187(2) Uani 1.00 d
C(1) C 0.28127(8) 0.6332(2) 0.81101(7) 0.0184(3) Uani 1.00 d
C(2) C 0.34686(8) 0.6943(2) 0.85428(7) 0.0210(3) Uani 1.00 d
C(3) C 0.35659(8) 0.6944(2) 0.92386(7) 0.0222(3) Uani 1.00 d
C(4) C 0.30106(8) 0.6314(2) 0.95169(7) 0.0199(3) Uani 1.00 d
C(5) C 0.23443(7) 0.5704(2) 0.91019(7) 0.0175(3) Uani 1.00 d
C(6) C 0.22666(7) 0.5764(2) 0.84052(7) 0.0170(3) Uani 1.00 d
C(7) C 0.17511(8) 0.4920(2) 0.93786(7) 0.0182(3) Uani 1.00 d
C(8) C 0.01610(8) 0.4826(2) 0.91143(7) 0.0187(3) Uani 1.00 d
C(9) C 0.01289(7) 0.4053(2) 0.84430(6) 0.0159(3) Uani 1.00 d
C(10) C -0.01311(7) 0.4906(2) 0.78426(7) 0.0166(3) Uani 1.00 d
C(11) C -0.01080(7) 0.4280(2) 0.72161(6) 0.0155(3) Uani 1.00 d
C(12) C 0.02133(7) 0.2786(2) 0.72150(6) 0.0156(3) Uani 1.00 d
C(13) C 0.04952(7) 0.1904(2) 0.78027(6) 0.0155(3) Uani 1.00 d
C(14) C 0.04184(7) 0.2536(2) 0.84127(6) 0.0154(3) Uani 1.00 d
C(15) C 0.09327(8) 0.0392(2) 0.77698(7) 0.0173(3) Uani 1.00 d
C(16) C 0.15123(7) 0.0730(2) 0.73738(6) 0.0162(3) Uani 1.00 d
C(17) C 0.13710(7) 0.0338(2) 0.66923(7) 0.0167(3) Uani 1.00 d
C(18) C 0.18341(7) 0.0855(2) 0.62846(7) 0.0167(3) Uani 1.00 d
C(19) C 0.24549(8) 0.1778(2) 0.65866(7) 0.0171(3) Uani 1.00 d
C(20) C 0.26324(7) 0.2169(2) 0.72746(7) 0.0162(3) Uani 1.00 d
C(21) C 0.21565(7) 0.1629(2) 0.76619(6) 0.0157(3) Uani 1.00 d
C(22) C 0.33298(8) 0.3125(2) 0.75938(7) 0.0188(3) Uani 1.00 d
C(23) C 0.27217(8) 0.6186(2) 0.73549(7) 0.0207(3) Uani 1.00 d
C(24) C 0.01486(9) 0.0524(2) 0.91067(8) 0.0246(4) Uani 1.00 d
C(25) C 0.28025(9) 0.0992(2) 0.87790(8) 0.0292(4) Uani 1.00 d
C(26) C -0.03519(8) 0.5251(2) 0.65625(7) 0.0179(3) Uani 1.00 d
C(27) C -0.05977(9) 0.4181(2) 0.59415(7) 0.0243(4) Uani 1.00 d
C(28) C 0.03283(10) 0.6239(2) 0.64965(9) 0.0353(5) Uani 1.00 d
C(29) C -0.10121(10) 0.6347(2) 0.65806(8) 0.0275(4) Uani 1.00 d
C(30) C 0.16148(8) 0.0445(2) 0.55285(7) 0.0205(3) Uani 1.00 d
C(31) C 0.1502(1) -0.1337(2) 0.54345(9) 0.0305(4) Uani 1.00 d
C(32) C 0.08748(9) 0.1307(2) 0.51895(8) 0.0314(4) Uani 1.00 d
C(33) C 0.22153(9) 0.0963(2) 0.51709(8) 0.0286(4) Uani 1.00 d
H(1) H 0.3859(9) 0.737(2) 0.8338(8) 0.026(4) Uiso 1.00 calc
H(2) H 0.4030(10) 0.737(2) 0.9528(8) 0.026(4) Uiso 1.00 calc
H(3) H 0.3094(9) 0.626(2) 1.0019(8) 0.018(4) Uiso 1.00 calc
H(4) H 0.1554(8) 0.397(2) 0.9118(7) 0.015(4) Uiso 1.00 calc
H(5) H 0.1973(8) 0.457(2) 0.9860(8) 0.019(4) Uiso 1.00 calc
H(6) H 0.0209(8) 0.398(2) 0.9481(8) 0.017(4) Uiso 1.00 calc
H(7) H -0.0280(9) 0.549(2) 0.9092(8) 0.021(4) Uiso 1.00 calc
H(8) H -0.0298(9) 0.598(2) 0.7879(8) 0.024(4) Uiso 1.00 calc
H(9) H 0.0286(9) 0.236(2) 0.6816(8) 0.019(4) Uiso 1.00 calc
H(10) H 0.0598(9) -0.046(2) 0.7556(8) 0.022(4) Uiso 1.00 calc
H(11) H 0.1152(9) 0.001(2) 0.8231(8) 0.020(4) Uiso 1.00 calc
H(12) H 0.0912(9) -0.029(2) 0.6494(7) 0.018(4) Uiso 1.00 calc
H(13) H 0.2769(9) 0.217(2) 0.6332(8) 0.021(4) Uiso 1.00 calc
H(14) H 0.3354(9) 0.338(2) 0.8063(8) 0.020(4) Uiso 1.00 calc
H(15) H 0.3790(10) 0.249(2) 0.7603(8) 0.028(4) Uiso 1.00 calc
H(16) H 0.2223(9) 0.576(2) 0.7137(8) 0.018(4) Uiso 1.00 calc
H(17) H 0.2818(9) 0.725(2) 0.7178(8) 0.025(4) Uiso 1.00 calc
H(18) H -0.002(1) -0.016(2) 0.8719(10) 0.038(5) Uiso 1.00 calc
H(19) H 0.040(1) -0.012(2) 0.9499(9) 0.036(5) Uiso 1.00 calc
H(20) H -0.031(1) 0.106(2) 0.9184(9) 0.037(5) Uiso 1.00 calc
H(21) H 0.256(1) -0.006(2) 0.8781(9) 0.038(5) Uiso 1.00 calc
H(22) H 0.2924(10) 0.149(2) 0.9234(9) 0.033(5) Uiso 1.00 calc
H(23) H 0.327(1) 0.087(2) 0.8634(9) 0.035(5) Uiso 1.00 calc
H(24) H -0.018(1) 0.354(2) 0.5872(9) 0.035(5) Uiso 1.00 calc
H(25) H -0.099(1) 0.339(2) 0.6020(10) 0.042(5) Uiso 1.00 calc
H(26) H -0.080(1) 0.486(2) 0.5534(9) 0.032(5) Uiso 1.00 calc
H(27) H 0.021(1) 0.691(2) 0.609(1) 0.048(6) Uiso 1.00 calc
H(28) H 0.077(1) 0.554(2) 0.6482(9) 0.034(5) Uiso 1.00 calc
H(29) H 0.052(1) 0.696(2) 0.689(1) 0.049(6) Uiso 1.00 calc
H(30) H -0.086(1) 0.716(2) 0.6928(9) 0.037(5) Uiso 1.00 calc
H(31) H -0.144(1) 0.570(2) 0.6664(9) 0.037(5) Uiso 1.00 calc
H(32) H -0.119(1) 0.687(2) 0.6138(9) 0.036(5) Uiso 1.00 calc
H(33) H 0.194(1) -0.190(2) 0.5654(9) 0.035(5) Uiso 1.00 calc
H(34) H 0.110(1) -0.177(2) 0.5616(9) 0.036(5) Uiso 1.00 calc
H(35) H 0.138(1) -0.163(2) 0.495(1) 0.041(5) Uiso 1.00 calc
H(36) H 0.074(1) 0.106(2) 0.4714(10) 0.039(5) Uiso 1.00 calc
H(37) H 0.095(1) 0.251(3) 0.526(1) 0.054(6) Uiso 1.00 calc
H(38) H 0.046(1) 0.097(2) 0.5386(9) 0.041(5) Uiso 1.00 calc
H(39) H 0.2292(10) 0.214(2) 0.5193(9) 0.034(5) Uiso 1.00 calc
H(40) H 0.271(1) 0.044(2) 0.5368(9) 0.032(5) Uiso 1.00 calc
H(41) H 0.2060(10) 0.062(2) 0.4701(9) 0.033(5) Uiso 1.00 calc
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(7) S(1) C(8) 100.84(7) 1_555 1_555 yes
C(22) S(2) C(23) 100.83(7) 1_555 1_555 yes
C(14) O(1) C(24) 112.1(1) 1_555 1_555 yes
C(21) O(2) C(25) 112.9(1) 1_555 1_555 yes
C(2) C(1) C(6) 117.0(1) 1_555 1_555 yes
C(2) C(1) C(23) 121.9(1) 1_555 1_555 yes
C(6) C(1) C(23) 121.0(1) 1_555 1_555 yes
C(1) C(2) C(3) 120.9(1) 1_555 1_555 yes
C(2) C(3) C(4) 120.2(1) 1_555 1_555 yes
C(3) C(4) C(5) 120.6(1) 1_555 1_555 yes
C(4) C(5) C(6) 116.9(1) 1_555 1_555 yes
C(4) C(5) C(7) 122.6(1) 1_555 1_555 yes
C(6) C(5) C(7) 120.4(1) 1_555 1_555 yes
F(1) C(6) C(1) 118.3(1) 1_555 1_555 yes
F(1) C(6) C(5) 117.4(1) 1_555 1_555 yes
C(1) C(6) C(5) 124.3(1) 1_555 1_555 yes
S(1) C(7) C(5) 112.04(10) 1_555 1_555 yes
S(1) C(8) C(9) 111.33(9) 1_555 1_555 yes
C(8) C(9) C(10) 120.2(1) 1_555 1_555 yes
C(8) C(9) C(14) 120.8(1) 1_555 1_555 yes
C(10) C(9) C(14) 118.8(1) 1_555 1_555 yes
C(9) C(10) C(11) 121.9(1) 1_555 1_555 yes
C(10) C(11) C(12) 117.1(1) 1_555 1_555 yes
C(10) C(11) C(26) 121.8(1) 1_555 1_555 yes
C(12) C(11) C(26) 120.8(1) 1_555 1_555 yes
C(11) C(12) C(13) 123.0(1) 1_555 1_555 yes
C(12) C(13) C(14) 117.8(1) 1_555 1_555 yes
C(12) C(13) C(15) 119.6(1) 1_555 1_555 yes
C(14) C(13) C(15) 122.4(1) 1_555 1_555 yes
O(1) C(14) C(9) 119.2(1) 1_555 1_555 yes
O(1) C(14) C(13) 119.5(1) 1_555 1_555 yes
C(9) C(14) C(13) 121.2(1) 1_555 1_555 yes
C(13) C(15) C(16) 108.4(1) 1_555 1_555 yes
C(15) C(16) C(17) 120.9(1) 1_555 1_555 yes
C(15) C(16) C(21) 120.4(1) 1_555 1_555 yes
C(17) C(16) C(21) 118.1(1) 1_555 1_555 yes
C(16) C(17) C(18) 122.4(1) 1_555 1_555 yes
C(17) C(18) C(19) 117.5(1) 1_555 1_555 yes
C(17) C(18) C(30) 119.1(1) 1_555 1_555 yes
C(19) C(18) C(30) 123.3(1) 1_555 1_555 yes
C(18) C(19) C(20) 122.2(1) 1_555 1_555 yes
C(19) C(20) C(21) 118.4(1) 1_555 1_555 yes
C(19) C(20) C(22) 120.9(1) 1_555 1_555 yes
C(21) C(20) C(22) 120.7(1) 1_555 1_555 yes
O(2) C(21) C(16) 118.7(1) 1_555 1_555 yes
O(2) C(21) C(20) 119.9(1) 1_555 1_555 yes
C(16) C(21) C(20) 121.3(1) 1_555 1_555 yes
S(2) C(22) C(20) 115.62(9) 1_555 1_555 yes
S(2) C(23) C(1) 112.25(10) 1_555 1_555 yes
C(11) C(26) C(27) 111.5(1) 1_555 1_555 yes
C(11) C(26) C(28) 107.8(1) 1_555 1_555 yes
C(11) C(26) C(29) 110.9(1) 1_555 1_555 yes
C(27) C(26) C(28) 108.7(1) 1_555 1_555 yes
C(27) C(26) C(29) 108.1(1) 1_555 1_555 yes
C(28) C(26) C(29) 109.8(1) 1_555 1_555 yes
C(18) C(30) C(31) 110.0(1) 1_555 1_555 yes
C(18) C(30) C(32) 108.7(1) 1_555 1_555 yes
C(18) C(30) C(33) 112.5(1) 1_555 1_555 yes
C(31) C(30) C(32) 109.5(1) 1_555 1_555 yes
C(31) C(30) C(33) 108.1(1) 1_555 1_555 yes
C(32) C(30) C(33) 107.9(1) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(7) 1.832(1) yes
S(1) C(8) 1.832(1) yes
S(2) C(22) 1.817(2) yes
S(2) C(23) 1.823(2) yes
F(1) C(6) 1.357(1) yes
O(1) C(14) 1.395(2) yes
O(1) C(24) 1.431(2) yes
O(2) C(21) 1.390(2) yes
O(2) C(25) 1.430(2) yes
C(1) C(2) 1.395(2) yes
C(1) C(6) 1.380(2) yes
C(1) C(23) 1.515(2) yes
C(2) C(3) 1.388(2) yes
C(3) C(4) 1.392(2) yes
C(4) C(5) 1.394(2) yes
C(5) C(6) 1.396(2) yes
C(5) C(7) 1.501(2) yes
C(8) C(9) 1.507(2) yes
C(9) C(10) 1.397(2) yes
C(9) C(14) 1.392(2) yes
C(10) C(11) 1.396(2) yes
C(11) C(12) 1.391(2) yes
C(11) C(26) 1.533(2) yes
C(12) C(13) 1.395(2) yes
C(13) C(14) 1.396(2) yes
C(13) C(15) 1.516(2) yes
C(15) C(16) 1.518(2) yes
C(16) C(17) 1.390(2) yes
C(16) C(21) 1.400(2) yes
C(17) C(18) 1.402(2) yes
C(18) C(19) 1.386(2) yes
C(18) C(30) 1.534(2) yes
C(19) C(20) 1.400(2) yes
C(20) C(21) 1.395(2) yes
C(20) C(22) 1.510(2) yes
C(26) C(27) 1.529(2) yes
C(26) C(28) 1.533(2) yes
C(26) C(29) 1.530(2) yes
C(30) C(31) 1.523(2) yes
C(30) C(32) 1.538(2) yes
C(30) C(33) 1.532(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(2) C(29) 3.569(2) 4_565
O(1) C(4) 3.346(2) 2_547
O(1) C(3) 3.499(2) 2_547
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
S(1) C(7) C(5) C(4) 102.3(1) 1_555 1_555 1_555 1_555 yes
S(1) C(7) C(5) C(6) -81.6(1) 1_555 1_555 1_555 1_555 yes
S(1) C(8) C(9) C(10) -74.3(1) 1_555 1_555 1_555 1_555 yes
S(1) C(8) C(9) C(14) 100.0(1) 1_555 1_555 1_555 1_555 yes
S(2) C(22) C(20) C(19) 50.5(2) 1_555 1_555 1_555 1_555 yes
S(2) C(22) C(20) C(21) -130.7(1) 1_555 1_555 1_555 1_555 yes
S(2) C(23) C(1) C(2) 58.9(2) 1_555 1_555 1_555 1_555 yes
S(2) C(23) C(1) C(6) -116.7(1) 1_555 1_555 1_555 1_555 yes
F(1) C(6) C(1) C(2) 179.2(1) 1_555 1_555 1_555 1_555 yes
F(1) C(6) C(1) C(23) -5.0(2) 1_555 1_555 1_555 1_555 yes
F(1) C(6) C(5) C(4) -179.7(1) 1_555 1_555 1_555 1_555 yes
F(1) C(6) C(5) C(7) 4.0(2) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(9) C(8) 5.3(2) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(9) C(10) 179.6(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) C(12) 179.1(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) C(15) -6.7(2) 1_555 1_555 1_555 1_555 yes
O(2) C(21) C(16) C(15) 7.0(2) 1_555 1_555 1_555 1_555 yes
O(2) C(21) C(16) C(17) 178.7(1) 1_555 1_555 1_555 1_555 yes
O(2) C(21) C(20) C(19) -177.1(1) 1_555 1_555 1_555 1_555 yes
O(2) C(21) C(20) C(22) 4.1(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 0.7(2) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) 2.3(2) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(7) -174.0(1) 1_555 1_555 1_555 1_555 yes
C(1) C(23) S(2) C(22) 55.9(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) -2.8(2) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -1.3(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 1.2(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(23) -174.6(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -0.2(2) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(7) 176.1(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(1) C(23) 173.0(1) 1_555 1_555 1_555 1_555 yes
C(5) C(7) S(1) C(8) 141.44(10) 1_555 1_555 1_555 1_555 yes
C(7) S(1) C(8) C(9) -60.1(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) 174.3(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(14) C(13) -170.3(1) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -2.4(2) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(26) -176.5(1) 1_555 1_555 1_555 1_555 yes
C(9) C(14) O(1) C(24) 101.0(1) 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(13) C(12) -5.3(2) 1_555 1_555 1_555 1_555 yes
C(9) C(14) C(13) C(15) 168.8(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(14) C(13) 4.0(2) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) 1.0(2) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(27) -155.7(1) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(28) 85.1(2) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(26) C(29) -35.1(2) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) C(14) 0.0(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 2.8(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(15) -171.6(1) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(27) 30.5(2) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(28) -88.8(2) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(26) C(29) 151.0(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(15) C(16) 47.3(2) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(11) C(26) 175.2(1) 1_555 1_555 1_555 1_555 yes
C(13) C(14) O(1) C(24) -83.4(1) 1_555 1_555 1_555 1_555 yes
C(13) C(15) C(16) C(17) -98.2(1) 1_555 1_555 1_555 1_555 yes
C(13) C(15) C(16) C(21) 73.2(2) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(15) C(16) -126.8(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 169.5(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(21) C(20) -169.5(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) 0.5(2) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(30) -176.7(1) 1_555 1_555 1_555 1_555 yes
C(16) C(21) O(2) C(25) 95.6(1) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(20) C(19) -0.5(2) 1_555 1_555 1_555 1_555 yes
C(16) C(21) C(20) C(22) -179.4(1) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(21) C(20) 2.2(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) 1.2(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(31) -54.1(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(32) 65.8(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(30) C(33) -174.7(1) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(16) C(21) -2.2(2) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) -1.2(2) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(22) 177.6(1) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(31) 128.8(1) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(32) -111.3(2) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(30) C(33) 8.2(2) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(18) C(30) 178.3(1) 1_555 1_555 1_555 1_555 yes
C(20) C(21) O(2) C(25) -87.8(2) 1_555 1_555 1_555 1_555 yes
C(20) C(22) S(2) C(23) 72.7(1) 1_555 1_555 1_555 1_555 yes
