#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/23/4022354.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_4022354
loop_
_publ_author_name
'Naoya Morohashi'
'Hiroshi Katagiri'
'Nobuhiko Iki'
'Yusuke Yamane'
'Chizuko Kabuto'
'Tetsutaro Hattori'
'Sotaro Miyano'
_publ_section_title
;
 Synthesis of All Stereoisomers of Sulfinylcalix[4]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2324
_journal_page_last               2333
_journal_paper_doi               10.1021/jo026801x
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C45 H57 Cl3 O8 S4 '
_chemical_formula_sum            'C45 H57 Cl3 O8 S4'
_chemical_formula_weight         960.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.730(8)
_cell_angle_beta                 105.340(3)
_cell_angle_gamma                99.450(3)
_cell_formula_units_Z            2
_cell_length_a                   11.430(2)
_cell_length_b                   14.940(3)
_cell_length_c                   16.120(5)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    230.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     2640.1841
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.8618
_diffrn_measured_fraction_theta_max 0.8618
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20493
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4529
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00040|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4529
_reflns_number_total             10004
_reflns_threshold_expression     F²>5.0σ(F²)
_cod_data_source_file            jo026801xsi20030127_123539_5.cif
_cod_data_source_block           compound_16rcct
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H57 Cl3 O8 S4 '
_cod_database_code               4022354
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
_atom_site_refinement_flags
Cl(1) Cl 0.1517 -0.1210 0.7079 0.0839 Uani 0.70 d P
Cl(2) Cl 0.3386 -0.1980 0.6530 0.1202 Uani 0.70 d P
Cl(3) Cl 0.4064 -0.0316 0.7624 0.1194 Uani 0.70 d P
Cl(4) Cl 0.1736 -0.1521 0.7106 0.2137 Uani 0.30 d P
Cl(5) Cl 0.3709 -0.1511 0.6446 0.1411 Uani 0.30 d P
Cl(6) Cl 0.3791 -0.0251 0.7765 0.2072 Uani 0.30 d P
S(1) S 0.1389(1) 0.10614(9) 0.91220(10) 0.0432(4) Uani 1.00 d .
S(2) S -0.0654(2) 0.07667(10) 0.5590(1) 0.0487(5) Uani 1.00 d .
S(3) S -0.0784(2) 0.44273(10) 0.5667(1) 0.0551(5) Uani 1.00 d .
S(4) S 0.0778(2) 0.46839(9) 0.9288(1) 0.0494(5) Uani 1.00 d .
O(1) O 0.2112(4) 0.3073(2) 0.9034(3) 0.048(1) Uani 1.00 d .
O(2) O 0.0865(4) 0.1682(2) 0.7315(3) 0.047(1) Uani 1.00 d .
O(3) O 0.0371(4) 0.2806(3) 0.5679(3) 0.054(1) Uani 1.00 d .
O(4) O -0.1095(4) 0.4313(3) 0.7556(3) 0.055(1) Uani 1.00 d .
O(5) O 0.1362(4) 0.0457(2) 0.9856(3) 0.055(1) Uani 1.00 d .
O(6) O -0.1600(4) 0.0078(3) 0.4958(3) 0.062(1) Uani 1.00 d .
O(7) O -0.1730(4) 0.5012(3) 0.5654(3) 0.070(1) Uani 1.00 d .
O(8) O 0.2008(4) 0.4941(3) 0.9943(3) 0.057(1) Uani 1.00 d .
C(1) C 0.0990(5) 0.2826(3) 0.9197(4) 0.040(2) Uani 1.00 d .
C(2) C 0.0468(6) 0.1914(3) 0.9229(4) 0.042(2) Uani 1.00 d .
C(3) C -0.0681(5) 0.1661(4) 0.9390(4) 0.043(2) Uani 1.00 d .
C(4) C -0.1406(6) 0.2309(4) 0.9486(4) 0.047(2) Uani 1.00 d .
C(5) C -0.0909(5) 0.3229(4) 0.9434(4) 0.045(2) Uani 1.00 d .
C(6) C 0.0257(6) 0.3480(3) 0.9291(4) 0.044(2) Uani 1.00 d .
C(7) C -0.2647(6) 0.2042(4) 0.9703(5) 0.058(2) Uani 1.00 d .
C(8) C -0.3306(7) 0.1109(5) 0.9285(7) 0.090(3) Uani 1.00 d .
C(9) C -0.2406(9) 0.2026(10) 1.0675(6) 0.131(4) Uani 1.00 d .
C(10) C -0.3536(7) 0.2711(5) 0.9350(7) 0.089(3) Uani 1.00 d .
C(11) C 0.0230(5) 0.0820(3) 0.7372(4) 0.041(2) Uani 1.00 d .
C(12) C -0.0577(5) 0.0333(3) 0.6644(4) 0.043(2) Uani 1.00 d .
C(13) C -0.1277(6) -0.0508(4) 0.6718(4) 0.047(2) Uani 1.00 d .
C(14) C -0.1201(5) -0.0871(4) 0.7527(4) 0.045(2) Uani 1.00 d .
C(15) C -0.0388(5) -0.0373(3) 0.8255(4) 0.044(2) Uani 1.00 d .
C(16) C 0.0308(5) 0.0463(3) 0.8176(4) 0.042(2) Uani 1.00 d .
C(17) C -0.2006(6) -0.1773(4) 0.7626(4) 0.054(2) Uani 1.00 d .
C(18) C -0.247(1) -0.2344(6) 0.6796(6) 0.169(5) Uani 1.00 d .
C(19) C -0.1333(9) -0.2306(5) 0.8322(6) 0.106(3) Uani 1.00 d .
C(20) C -0.308(1) -0.1524(6) 0.794(1) 0.173(6) Uani 1.00 d .
C(21) C -0.0842(5) 0.2583(4) 0.5702(4) 0.044(2) Uani 1.00 d .
C(22) C -0.1500(5) 0.3285(3) 0.5773(4) 0.044(2) Uani 1.00 d .
C(23) C -0.2704(6) 0.3108(4) 0.5821(4) 0.048(2) Uani 1.00 d .
C(24) C -0.3331(5) 0.2210(4) 0.5811(4) 0.046(2) Uani 1.00 d .
C(25) C -0.2661(6) 0.1512(4) 0.5773(4) 0.046(2) Uani 1.00 d .
C(26) C -0.1435(5) 0.1703(3) 0.5715(4) 0.043(2) Uani 1.00 d .
C(27) C -0.4641(6) 0.2028(4) 0.5911(5) 0.061(2) Uani 1.00 d .
C(28) C -0.5373(7) 0.2747(6) 0.5467(7) 0.103(3) Uani 1.00 d .
C(29) C -0.5338(8) 0.1102(6) 0.5494(9) 0.127(4) Uani 1.00 d .
C(30) C -0.455(1) 0.2104(9) 0.6880(7) 0.125(4) Uani 1.00 d .
C(31) C 0.0088(5) 0.4568(3) 0.7495(4) 0.046(2) Uani 1.00 d .
C(32) C 0.0377(5) 0.4614(3) 0.6690(4) 0.047(2) Uani 1.00 d .
C(33) C 0.1599(6) 0.4834(4) 0.6654(4) 0.053(2) Uani 1.00 d .
C(34) C 0.2590(6) 0.5009(4) 0.7400(4) 0.048(2) Uani 1.00 d .
C(35) C 0.2301(6) 0.4951(4) 0.8200(4) 0.049(2) Uani 1.00 d .
C(36) C 0.1084(6) 0.4721(3) 0.8246(4) 0.045(2) Uani 1.00 d .
C(37) C 0.3932(7) 0.5198(5) 0.7367(5) 0.068(2) Uani 1.00 d .
C(38) C 0.452(1) 0.4378(8) 0.767(1) 0.177(7) Uani 1.00 d .
C(39) C 0.4088(9) 0.540(1) 0.6488(7) 0.143(5) Uani 1.00 d .
C(40) C 0.4642(9) 0.6003(8) 0.7978(7) 0.120(4) Uani 1.00 d .
C(41) C 0.3167(6) 0.3161(4) 0.9813(5) 0.065(2) Uani 1.00 d .
C(42) C 0.2054(6) 0.1712(5) 0.7167(5) 0.068(2) Uani 1.00 d .
C(43) C 0.0573(7) 0.2754(5) 0.4839(5) 0.075(3) Uani 1.00 d .
C(44) C -0.1723(7) 0.5072(5) 0.7648(6) 0.079(3) Uani 1.00 d .
C(45) C 0.2915(8) -0.0943(6) 0.6812(6) 0.083(3) Uani 1.00 d .
H(1) H -0.3088 0.0837 0.5833 0.0859 Uiso 1.00 calc .
H(2) H -0.1124 0.0978 0.9460 0.0859 Uiso 1.00 calc .
H(3) H -0.1474 0.3822 0.9492 0.0859 Uiso 1.00 calc .
H(4) H -0.3486 0.1098 0.8672 0.1023 Uiso 1.00 calc .
H(5) H -0.2810 0.0643 0.9477 0.1023 Uiso 1.00 calc .
H(6) H -0.4070 0.0926 0.9434 0.1023 Uiso 1.00 calc .
H(7) H -0.1866 0.1586 1.0914 0.1391 Uiso 1.00 calc .
H(8) H -0.3140 0.1853 1.0856 0.1391 Uiso 1.00 calc .
H(9) H -0.1988 0.2603 1.0968 0.1391 Uiso 1.00 calc .
H(10) H -0.3236 0.3151 0.9728 0.0859 Uiso 1.00 calc .
H(11) H -0.4376 0.2469 0.9240 0.0859 Uiso 1.00 calc .
H(12) H -0.3651 0.2750 0.8610 0.0859 Uiso 1.00 calc .
H(13) H -0.1741 -0.0886 0.6207 0.0859 Uiso 1.00 calc .
H(14) H -0.0253 -0.0719 0.8796 0.0859 Uiso 1.00 calc .
H(15) H -0.2922 -0.2919 0.6895 0.2263 Uiso 1.00 calc .
H(16) H -0.2846 -0.2072 0.6353 0.2263 Uiso 1.00 calc .
H(17) H -0.1700 -0.2533 0.6676 0.2263 Uiso 1.00 calc .
H(18) H -0.1028 -0.1997 0.8855 0.1192 Uiso 1.00 calc .
H(19) H -0.0607 -0.2477 0.8154 0.1192 Uiso 1.00 calc .
H(20) H -0.1825 -0.2885 0.8367 0.1192 Uiso 1.00 calc .
H(21) H -0.2732 -0.1181 0.8529 0.1634 Uiso 1.00 calc .
H(22) H -0.3595 -0.2060 0.8072 0.1634 Uiso 1.00 calc .
H(23) H -0.3547 -0.1167 0.7593 0.1634 Uiso 1.00 calc .
H(24) H -0.3308 0.3689 0.5852 0.0859 Uiso 1.00 calc .
H(25) H -0.4998 0.3362 0.5695 0.1138 Uiso 1.00 calc .
H(26) H -0.5447 0.2744 0.4852 0.1138 Uiso 1.00 calc .
H(27) H -0.6208 0.2659 0.5523 0.1138 Uiso 1.00 calc .
H(28) H -0.5413 0.1081 0.4884 0.1505 Uiso 1.00 calc .
H(29) H -0.4936 0.0626 0.5739 0.1505 Uiso 1.00 calc .
H(30) H -0.6164 0.0997 0.5561 0.1505 Uiso 1.00 calc .
H(31) H -0.5368 0.2002 0.6964 0.1399 Uiso 1.00 calc .
H(32) H -0.4108 0.1674 0.7178 0.1399 Uiso 1.00 calc .
H(33) H -0.4158 0.2704 0.7120 0.1399 Uiso 1.00 calc .
H(34) H 0.1734 0.4815 0.6021 0.0859 Uiso 1.00 calc .
H(35) H 0.2885 0.5125 0.8763 0.0859 Uiso 1.00 calc .
H(36) H 0.4455 0.4201 0.8220 0.2050 Uiso 1.00 calc .
H(37) H 0.5382 0.4452 0.7675 0.2050 Uiso 1.00 calc .
H(38) H 0.4125 0.3830 0.7268 0.2050 Uiso 1.00 calc .
H(39) H 0.3642 0.4895 0.6071 0.1553 Uiso 1.00 calc .
H(40) H 0.3776 0.5929 0.6281 0.1553 Uiso 1.00 calc .
H(41) H 0.4934 0.5469 0.6480 0.1553 Uiso 1.00 calc .
H(42) H 0.5511 0.6094 0.7998 0.1377 Uiso 1.00 calc .
H(43) H 0.4349 0.6550 0.7800 0.1377 Uiso 1.00 calc .
H(44) H 0.4581 0.5904 0.8550 0.1377 Uiso 1.00 calc .
H(45) H 0.3928 0.3362 0.9670 0.0787 Uiso 1.00 calc .
H(46) H 0.3217 0.2583 1.0066 0.0787 Uiso 1.00 calc .
H(47) H 0.3092 0.3582 1.0235 0.0787 Uiso 1.00 calc .
H(48) H 0.2619 0.1557 0.7662 0.0806 Uiso 1.00 calc .
H(49) H 0.2002 0.1317 0.6688 0.0806 Uiso 1.00 calc .
H(50) H 0.2357 0.2325 0.7037 0.0806 Uiso 1.00 calc .
H(51) H 0.0751 0.2148 0.4728 0.0865 Uiso 1.00 calc .
H(52) H 0.1278 0.3181 0.4811 0.0865 Uiso 1.00 calc .
H(53) H -0.0118 0.2841 0.4403 0.0865 Uiso 1.00 calc .
H(54) H -0.1134 0.5750 0.7470 0.0859 Uiso 1.00 calc .
H(55) H -0.1343 0.5323 0.8424 0.0859 Uiso 1.00 calc .
H(56) H -0.2723 0.4944 0.7166 0.0859 Uiso 1.00 calc .
H(57) H 0.2744 -0.0575 0.6312 0.0971 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) 
;
O O 0.011 0.006
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
S S 0.125 0.123
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Cl Cl 0.148 0.159
;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_publ_flag
O(5) S(1) C(2) 105.9(3) yes
O(5) S(1) C(16) 106.6(2) yes
C(2) S(1) C(16) 95.9(3) yes
O(6) S(2) C(12) 105.6(3) yes
O(6) S(2) C(26) 105.7(3) yes
C(12) S(2) C(26) 96.8(2) yes
O(7) S(3) C(22) 106.3(3) yes
O(7) S(3) C(32) 109.6(3) yes
C(22) S(3) C(32) 99.6(3) yes
O(8) S(4) C(6) 109.0(3) yes
O(8) S(4) C(36) 106.3(3) yes
C(6) S(4) C(36) 99.1(2) yes
C(1) O(1) C(41) 113.8(4) yes
C(11) O(2) C(42) 115.5(4) yes
C(21) O(3) C(43) 115.5(5) yes
C(31) O(4) C(44) 114.5(5) yes
O(1) C(1) C(2) 122.2(5) yes
O(1) C(1) C(6) 121.5(4) yes
C(2) C(1) C(6) 116.2(5) yes
S(1) C(2) C(1) 117.2(4) yes
S(1) C(2) C(3) 120.4(4) yes
C(1) C(2) C(3) 122.2(5) yes
C(2) C(3) C(4) 121.5(5) yes
C(3) C(4) C(5) 117.0(5) yes
C(3) C(4) C(7) 121.9(5) yes
C(5) C(4) C(7) 121.0(5) yes
C(4) C(5) C(6) 121.2(5) yes
S(4) C(6) C(1) 122.7(4) yes
S(4) C(6) C(5) 115.4(4) yes
C(1) C(6) C(5) 121.8(4) yes
C(4) C(7) C(8) 110.8(6) yes
C(4) C(7) C(9) 108.7(6) yes
C(4) C(7) C(10) 111.7(5) yes
C(8) C(7) C(9) 109.7(7) yes
C(8) C(7) C(10) 106.0(6) yes
C(9) C(7) C(10) 109.9(7) yes
O(2) C(11) C(12) 121.0(5) yes
O(2) C(11) C(16) 119.9(5) yes
C(12) C(11) C(16) 118.8(5) yes
S(2) C(12) C(11) 119.5(4) yes
S(2) C(12) C(13) 120.0(5) yes
C(11) C(12) C(13) 120.5(5) yes
C(12) C(13) C(14) 120.9(5) yes
C(13) C(14) C(15) 118.0(5) yes
C(13) C(14) C(17) 121.6(5) yes
C(15) C(14) C(17) 120.3(5) yes
C(14) C(15) C(16) 120.8(5) yes
S(1) C(16) C(11) 119.6(4) yes
S(1) C(16) C(15) 119.4(4) yes
C(11) C(16) C(15) 121.0(5) yes
C(14) C(17) C(18) 111.6(5) yes
C(14) C(17) C(19) 111.7(5) yes
C(14) C(17) C(20) 106.5(5) yes
C(18) C(17) C(19) 109.8(7) yes
C(18) C(17) C(20) 111.3(10) yes
C(19) C(17) C(20) 105.7(8) yes
O(3) C(21) C(22) 119.1(5) yes
O(3) C(21) C(26) 123.7(5) yes
C(22) C(21) C(26) 117.1(5) yes
S(3) C(22) C(21) 117.4(4) yes
S(3) C(22) C(23) 120.2(4) yes
C(21) C(22) C(23) 122.0(5) yes
C(22) C(23) C(24) 121.4(5) yes
C(23) C(24) C(25) 116.6(5) yes
C(23) C(24) C(27) 120.7(5) yes
C(25) C(24) C(27) 122.5(5) yes
C(24) C(25) C(26) 121.3(5) yes
S(2) C(26) C(21) 119.2(4) yes
S(2) C(26) C(25) 119.2(4) yes
C(21) C(26) C(25) 121.5(5) yes
C(24) C(27) C(28) 110.4(5) yes
C(24) C(27) C(29) 111.4(6) yes
C(24) C(27) C(30) 107.7(6) yes
C(28) C(27) C(29) 107.1(7) yes
C(28) C(27) C(30) 108.3(8) yes
C(29) C(27) C(30) 111.9(8) yes
O(4) C(31) C(32) 122.3(6) yes
O(4) C(31) C(36) 120.3(5) yes
C(32) C(31) C(36) 117.2(5) yes
S(3) C(32) C(31) 122.9(5) yes
S(3) C(32) C(33) 116.3(5) yes
C(31) C(32) C(33) 120.8(6) yes
C(32) C(33) C(34) 122.2(6) yes
C(33) C(34) C(35) 117.0(5) yes
C(33) C(34) C(37) 122.5(6) yes
C(35) C(34) C(37) 120.4(6) yes
C(34) C(35) C(36) 121.5(6) yes
S(4) C(36) C(31) 119.4(4) yes
S(4) C(36) C(35) 119.2(5) yes
C(31) C(36) C(35) 121.4(6) yes
C(34) C(37) C(38) 108.8(6) yes
C(34) C(37) C(39) 113.9(7) yes
C(34) C(37) C(40) 110.2(7) yes
C(38) C(37) C(39) 108.9(10) yes
C(38) C(37) C(40) 107.3(10) yes
C(39) C(37) C(40) 107.6(7) yes
Cl(1) C(45) Cl(2) 109.5(4) yes
Cl(1) C(45) Cl(3) 112.9(5) yes
Cl(2) C(45) Cl(3) 110.3(5) yes
Cl(4) C(45) Cl(5) 116.6(5) yes
Cl(4) C(45) Cl(6) 103.7(4) yes
Cl(5) C(45) Cl(6) 112.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(45) 1.748(8) yes
Cl(2) C(45) 1.811(8) yes
Cl(3) C(45) 1.723(9) yes
Cl(4) C(45) 1.659(8) yes
Cl(5) C(45) 1.554(8) yes
Cl(6) C(45) 1.800(9) yes
S(1) O(5) 1.502(4) yes
S(1) C(2) 1.815(6) yes
S(1) C(16) 1.805(6) yes
S(2) O(6) 1.514(5) yes
S(2) C(12) 1.811(6) yes
S(2) C(26) 1.814(6) yes
S(3) O(7) 1.494(5) yes
S(3) C(22) 1.799(5) yes
S(3) C(32) 1.807(7) yes
S(4) O(8) 1.505(5) yes
S(4) C(6) 1.799(5) yes
S(4) C(36) 1.804(6) yes
O(1) C(1) 1.368(6) yes
O(1) C(41) 1.480(8) yes
O(2) C(11) 1.388(6) yes
O(2) C(42) 1.434(7) yes
O(3) C(21) 1.382(7) yes
O(3) C(43) 1.435(8) yes
O(4) C(31) 1.372(7) yes
O(4) C(44) 1.464(8) yes
C(1) C(2) 1.402(7) yes
C(1) C(6) 1.419(8) yes
C(2) C(3) 1.399(8) yes
C(3) C(4) 1.406(8) yes
C(4) C(5) 1.411(8) yes
C(4) C(7) 1.541(8) yes
C(5) C(6) 1.403(8) yes
C(7) C(8) 1.52(1) yes
C(7) C(9) 1.52(1) yes
C(7) C(10) 1.55(1) yes
C(11) C(12) 1.394(8) yes
C(11) C(16) 1.394(8) yes
C(12) C(13) 1.399(7) yes
C(13) C(14) 1.406(8) yes
C(14) C(15) 1.402(8) yes
C(14) C(17) 1.538(7) yes
C(15) C(16) 1.394(7) yes
C(17) C(18) 1.50(1) yes
C(17) C(19) 1.50(1) yes
C(17) C(20) 1.54(1) yes
C(21) C(22) 1.407(8) yes
C(21) C(26) 1.380(7) yes
C(22) C(23) 1.380(8) yes
C(23) C(24) 1.412(8) yes
C(24) C(25) 1.400(8) yes
C(24) C(27) 1.529(8) yes
C(25) C(26) 1.412(8) yes
C(27) C(28) 1.54(1) yes
C(27) C(29) 1.53(1) yes
C(27) C(30) 1.54(1) yes
C(31) C(32) 1.422(9) yes
C(31) C(36) 1.412(8) yes
C(32) C(33) 1.397(8) yes
C(33) C(34) 1.404(9) yes
C(34) C(35) 1.414(8) yes
C(34) C(37) 1.529(9) yes
C(35) C(36) 1.399(8) yes
C(37) C(38) 1.52(1) yes
C(37) C(39) 1.50(1) yes
C(37) C(40) 1.52(1) yes
