# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Chem.Commun.
_audit_creation_date             'Wed May 21 17:30:36 2003'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Kazuaki Kato'
'Kazuaki Aburaya'
'Yasuhito Miyake'
'Mikiji Miyata'
'Kazuki Sada'
'Norimitsu Tohnai'

_publ_contact_author_name        'Mr Kazuaki Kato'
_publ_contact_author_address     
;
Department of Material and Life Science
Graduate School of Engineering, Osaka University
2-1 Yamadaoka, Suita
Osaka
565-0871
JAPAN
;

_publ_contact_author_email       KATOCHAN@MOLREC.MLS.ENG.OSAKA-U.AC.JP

_publ_section_title              
;
Excellent Enantio-selective Enclathration of
Aliphatic Secondary Alcohols in Channel-like Cavity of 3-Epideoxycholic
Acid: Crucial CH/O Interaction for Satisfying the Four-location Model
for Chiral Recognition
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan.
Single Crystal Structure Analysis Software. Version 1.10.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

#------------------------------------------------------------------------------
data_3EDCA/3Me2PeOH/YM/16-May-95
_database_code_CSD               212699
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C30 H54 O5 '
_chemical_formula_moiety         ?
_chemical_formula_weight         494.75
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
_cell_length_a                   12.742(2)
_cell_length_b                   8.054(3)
_cell_length_c                   14.372(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.89(2)
_cell_angle_gamma                90
_cell_volume                     1437.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      11.3
_cell_measurement_theta_max      13.0
_cell_measurement_temperature    296.2
#------------------------------------------------------------------------------
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_reflns_number            3707
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max         27.50
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        0.03
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero
for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             3550
_reflns_number_gt                1724
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.0556
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         1724
_refine_ls_number_parameters     315
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'
_refine_ls_shift/su_max          0.0002
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
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)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_assembly
_atom_site_disorder_group
O(1) O -1.2177(3) -0.5558 -1.0466(2) 0.052(1) Uani 1.00 d . . .
O(2) O -0.7876(3) -0.2923(7) -0.6947(2) 0.047(1) Uani 1.00 d . . .
O(3) O -0.3109(3) -0.4837(8) -0.2887(3) 0.061(1) Uani 1.00 d . . .
O(4) O -0.3511(3) -0.3673(8) -0.1613(3) 0.065(1) Uani 1.00 d . . .
O(5) O -0.7388(3) -0.3662(8) -0.8728(3) 0.054(1) Uani 1.00 d . . .
C(1) C -1.1535(4) -0.3715(9) -0.8639(4) 0.037(2) Uani 1.00 d . . .
C(2) C -1.0969(4) -0.3727(9) -0.9459(4) 0.044(2) Uani 1.00 d . . .
C(3) C -1.1069(4) -0.536(1) -0.9973(4) 0.042(1) Uani 1.00 d . . .
C(4) C -1.0733(4) -0.6783(9) -0.9272(4) 0.039(2) Uani 1.00 d . . .
C(5) C -1.1289(4) -0.6789(9) -0.8427(4) 0.036(1) Uani 1.00 d . . .
C(6) C -1.0906(5) -0.8244(10) -0.7772(4) 0.043(2) Uani 1.00 d . . .
C(7) C -0.9746(4) -0.8000(9) -0.7190(4) 0.043(2) Uani 1.00 d . . .
C(8) C -0.9590(4) -0.6353(9) -0.6651(4) 0.031(1) Uani 1.00 d . . .
C(9) C -0.9974(4) -0.4880(9) -0.7342(4) 0.030(1) Uani 1.00 d . . .
C(10) C -1.1162(4) -0.5094(9) -0.7896(4) 0.035(1) Uani 1.00 d . . .
C(11) C -0.9741(4) -0.3201(9) -0.6835(4) 0.037(1) Uani 1.00 d . . .
C(12) C -0.8559(4) -0.3015(9) -0.6286(4) 0.033(1) Uani 1.00 d . . .
C(13) C -0.8222(4) -0.4445(8) -0.5576(3) 0.031(1) Uani 1.00 d . . .
C(14) C -0.8426(4) -0.6074(8) -0.6136(4) 0.031(1) Uani 1.00 d . . .
C(15) C -0.7899(4) -0.7401(9) -0.5424(4) 0.041(2) Uani 1.00 d . . .
C(16) C -0.6929(5) -0.6513(10) -0.4804(4) 0.046(2) Uani 1.00 d . . .
C(17) C -0.6990(4) -0.4648(9) -0.5112(3) 0.032(1) Uani 1.00 d . . .
C(18) C -0.8851(4) -0.4326(9) -0.4789(3) 0.043(2) Uani 1.00 d . . .
C(19) C -1.1942(4) -0.503(1) -0.7214(4) 0.045(2) Uani 1.00 d . . .
C(20) C -0.6436(4) -0.3486(9) -0.4307(3) 0.037(1) Uani 1.00 d . . .
C(21) C -0.6468(5) -0.166(1) -0.4621(4) 0.051(2) Uani 1.00 d . . .
C(22) C -0.5274(4) -0.4072(9) -0.3924(4) 0.048(2) Uani 1.00 d . . .
C(23) C -0.4647(4) -0.3067(10) -0.3081(4) 0.049(2) Uani 1.00 d . . .
C(24) C -0.3663(5) -0.3971(9) -0.2535(4) 0.040(1) Uani 1.00 d . . .
C(25) C -0.5578(5) -0.342(1) -0.7740(4) 0.060(2) Uani 1.00 d . . .
C(26) C -0.6315(5) -0.4309(9) -0.8569(4) 0.047(2) Uani 1.00 d . . .
C(27) C -0.5945(5) -0.4204(9) -0.9498(4) 0.047(2) Uani 1.00 d . . .
C(28) C -0.4789(5) -0.476(1) -0.9374(5) 0.076(2) Uani 1.00 d . . .
C(29) C -0.6677(5) -0.520(1) -1.0290(4) 0.059(2) Uani 1.00 d . . .
C(30) C -0.6422(5) -0.500(1) -1.1274(4) 0.068(2) Uani 1.00 d . . .
H(1) H -1.1407 -0.2681 -0.8321 0.0447 Uiso 1.00 calc . . .
H(2) H -1.2285 -0.3852 -0.8893 0.0447 Uiso 1.00 calc . . .
H(3) H -1.0225 -0.3492 -0.9216 0.0532 Uiso 1.00 calc . . .
H(4) H -1.1273 -0.2884 -0.9901 0.0532 Uiso 1.00 calc . . .
H(5) H -1.0622 -0.5376 -1.0424 0.0514 Uiso 1.00 calc . . .
H(6) H -1.0901 -0.7805 -0.9603 0.0477 Uiso 1.00 calc . . .
H(7) H -0.9980 -0.6715 -0.9023 0.0477 Uiso 1.00 calc . . .
H(8) H -1.2034 -0.6951 -0.8678 0.0430 Uiso 1.00 calc . . .
H(9) H -1.1364 -0.8392 -0.7345 0.0522 Uiso 1.00 calc . . .
H(10) H -1.0918 -0.9226 -0.8150 0.0522 Uiso 1.00 calc . . .
H(11) H -0.9270 -0.8033 -0.7611 0.0507 Uiso 1.00 calc . . .
H(12) H -0.9577 -0.8878 -0.6739 0.0507 Uiso 1.00 calc . . .
H(13) H -1.0019 -0.6373 -0.6188 0.0371 Uiso 1.00 calc . . .
H(14) H -0.9546 -0.4917 -0.7806 0.0363 Uiso 1.00 calc . . .
H(15) H -1.0194 -0.3073 -0.6400 0.0450 Uiso 1.00 calc . . .
H(16) H -0.9891 -0.2339 -0.7303 0.0450 Uiso 1.00 calc . . .
H(17) H -0.8501 -0.2013 -0.5940 0.0402 Uiso 1.00 calc . . .
H(18) H -0.8028 -0.6019 -0.6624 0.0385 Uiso 1.00 calc . . .
H(19) H -0.8382 -0.7772 -0.5053 0.0486 Uiso 1.00 calc . . .
H(20) H -0.7674 -0.8321 -0.5747 0.0486 Uiso 1.00 calc . . .
H(21) H -0.6949 -0.6579 -0.4150 0.0529 Uiso 1.00 calc . . .
H(22) H -0.6275 -0.6968 -0.4898 0.0529 Uiso 1.00 calc . . .
H(23) H -0.6614 -0.4555 -0.5607 0.0382 Uiso 1.00 calc . . .
H(24) H -0.8541 -0.5041 -0.4274 0.0501 Uiso 1.00 calc . . .
H(25) H -0.8826 -0.3209 -0.4555 0.0501 Uiso 1.00 calc . . .
H(26) H -0.9583 -0.4628 -0.5029 0.0501 Uiso 1.00 calc . . .
H(27) H -1.1718 -0.5805 -0.6710 0.0546 Uiso 1.00 calc . . .
H(28) H -1.1951 -0.3950 -0.6967 0.0546 Uiso 1.00 calc . . .
H(29) H -1.2650 -0.5324 -0.7560 0.0546 Uiso 1.00 calc . . .
H(30) H -0.6802 -0.3578 -0.3800 0.0444 Uiso 1.00 calc . . .
H(31) H -0.6090 -0.1001 -0.4104 0.0637 Uiso 1.00 calc . . .
H(32) H -0.6106 -0.1564 -0.5139 0.0637 Uiso 1.00 calc . . .
H(33) H -0.7180 -0.1303 -0.4820 0.0637 Uiso 1.00 calc . . .
H(34) H -0.4896 -0.3973 -0.4424 0.0573 Uiso 1.00 calc . . .
H(35) H -0.5276 -0.5184 -0.3727 0.0573 Uiso 1.00 calc . . .
H(36) H -0.4409 -0.2043 -0.3302 0.0605 Uiso 1.00 calc . . .
H(37) H -0.5101 -0.2822 -0.2653 0.0605 Uiso 1.00 calc . . .
H(38) H -1.2225 -0.6374 -1.0718 0.0734 Uiso 1.00 calc . . .
H(39) H -0.7556 -0.2059 -0.7082 0.0734 Uiso 1.00 calc . . .
H(40) H -0.2973 -0.4506 -0.1255 0.0734 Uiso 1.00 calc . . .
H(41) H -0.5827 -0.3525 -0.7155 0.0679 Uiso 1.00 calc . . .
H(42) H -0.4852 -0.3862 -0.7609 0.0679 Uiso 1.00 calc . . .
H(43) H -0.5535 -0.2267 -0.7875 0.0679 Uiso 1.00 calc . . .
H(44) H -0.6321 -0.5489 -0.8389 0.0583 Uiso 1.00 calc . . .
H(45) H -0.5982 -0.3036 -0.9689 0.0572 Uiso 1.00 calc . . .
H(46) H -0.4343 -0.4240 -0.8834 0.0890 Uiso 1.00 calc . . .
H(47) H -0.4753 -0.5937 -0.9283 0.0890 Uiso 1.00 calc . . .
H(48) H -0.4522 -0.4500 -0.9928 0.0890 Uiso 1.00 calc . . .
H(49) H -0.6578 -0.6338 -1.0110 0.0712 Uiso 1.00 calc . . .
H(50) H -0.7388 -0.4875 -1.0327 0.0712 Uiso 1.00 calc . . .
H(51) H -0.5736 -0.5460 -1.1278 0.0812 Uiso 1.00 calc . . .
H(52) H -0.6446 -0.3876 -1.1450 0.0812 Uiso 1.00 calc . . .
H(53) H -0.6957 -0.5603 -1.1733 0.0812 Uiso 1.00 calc . . .
H(54) H -0.7619 -0.3623 -0.8322 0.0921 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.054(2) 0.053(3) 0.039(2) 0.005(2) -0.015(2) -0.001(2)
O(2) 0.049(2) 0.054(3) 0.040(2) -0.016(2) 0.014(2) 0.008(2)
O(3) 0.055(3) 0.070(3) 0.056(3) 0.028(3) 0.010(2) -0.002(3)
O(4) 0.084(3) 0.056(3) 0.041(2) 0.028(3) -0.016(2) -0.009(2)
O(5) 0.043(2) 0.070(3) 0.051(2) 0.011(2) 0.013(2) 0.011(2)
C(1) 0.031(3) 0.038(4) 0.037(3) 0.001(3) -0.004(2) -0.001(2)
C(2) 0.043(3) 0.046(3) 0.038(3) 0.002(3) 0.002(2) 0.011(3)
C(3) 0.046(2) 0.054(3) 0.027(3) -0.001(3) 0.011(2) 0.000(2)
C(4) 0.036(3) 0.046(4) 0.035(3) -0.001(3) 0.006(2) -0.008(3)
C(5) 0.028(3) 0.043(3) 0.032(3) 0.005(3) -0.002(2) 0.004(2)
C(6) 0.057(3) 0.038(4) 0.031(3) -0.007(3) 0.001(2) 0.004(3)
C(7) 0.055(3) 0.029(3) 0.037(3) 0.001(3) -0.003(2) 0.005(3)
C(8) 0.032(2) 0.030(3) 0.031(3) -0.002(3) 0.007(2) 0.005(2)
C(9) 0.030(2) 0.030(3) 0.031(3) 0.000(3) 0.010(2) 0.001(2)
C(10) 0.030(2) 0.042(3) 0.032(3) -0.004(3) 0.007(2) 0.004(2)
C(11) 0.040(3) 0.030(3) 0.034(3) 0.005(3) -0.005(2) 0.001(2)
C(12) 0.040(3) 0.024(3) 0.032(3) 0.001(3) 0.000(2) -0.002(2)
C(13) 0.031(2) 0.031(3) 0.027(3) 0.003(3) -0.002(2) -0.002(2)
C(14) 0.033(2) 0.034(3) 0.027(3) 0.000(2) 0.007(2) -0.004(2)
C(15) 0.048(3) 0.034(3) 0.038(3) 0.004(3) 0.004(2) 0.005(2)
C(16) 0.051(4) 0.039(3) 0.043(4) 0.002(3) 0.000(3) 0.003(3)
C(17) 0.030(2) 0.038(3) 0.028(3) 0.003(3) 0.005(2) 0.000(2)
C(18) 0.041(3) 0.056(5) 0.033(3) 0.001(3) 0.010(2) -0.002(3)
C(19) 0.027(3) 0.066(5) 0.045(3) 0.007(3) 0.013(2) -0.001(3)
C(20) 0.042(3) 0.037(3) 0.031(3) -0.001(3) 0.006(2) -0.005(2)
C(21) 0.063(4) 0.036(3) 0.047(4) -0.009(4) -0.005(3) -0.005(3)
C(22) 0.042(3) 0.043(4) 0.052(4) -0.003(3) -0.005(3) -0.011(3)
C(23) 0.055(4) 0.047(4) 0.039(3) 0.016(3) -0.006(2) -0.010(3)
C(24) 0.044(3) 0.030(4) 0.039(2) -0.011(2) -0.006(2) 0.002(3)
C(25) 0.051(4) 0.063(5) 0.064(4) 0.003(4) 0.011(3) -0.016(4)
C(26) 0.042(3) 0.041(4) 0.057(3) 0.002(3) 0.009(2) 0.013(3)
C(27) 0.051(3) 0.034(4) 0.057(3) 0.001(3) 0.015(2) 0.009(3)
C(28) 0.050(3) 0.098(7) 0.084(5) 0.007(4) 0.025(4) -0.024(5)
C(29) 0.064(4) 0.054(5) 0.057(3) -0.004(4) 0.008(3) -0.004(3)
C(30) 0.062(4) 0.083(6) 0.063(4) 0.007(5) 0.020(3) -0.003(4)
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(3) 1.439(7) . . yes
O(1) H(38) 0.746 . . no
O(2) C(12) 1.427(7) . . yes
O(2) H(39) 0.851 . . no
O(3) C(24) 1.184(7) . . yes
O(4) C(24) 1.317(7) . . yes
O(4) H(40) 1.015 . . no
O(5) C(26) 1.433(7) . . yes
O(5) H(54) 0.711 . . no
C(1) C(2) 1.513(8) . . yes
C(1) C(10) 1.541(9) . . yes
C(1) H(1) 0.946 . . no
C(1) H(2) 0.950 . . no
C(2) C(3) 1.50(1) . . yes
C(2) H(3) 0.953 . . no
C(2) H(4) 0.952 . . no
C(3) C(4) 1.520(9) . . yes
C(3) H(5) 0.953 . . no
C(4) C(5) 1.536(8) . . yes
C(4) H(6) 0.952 . . no
C(4) H(7) 0.948 . . no
C(5) C(6) 1.514(9) . . yes
C(5) C(10) 1.555(10) . . yes
C(5) H(8) 0.946 . . no
C(6) C(7) 1.540(8) . . yes
C(6) H(9) 0.944 . . no
C(6) H(10) 0.958 . . no
C(7) C(8) 1.526(9) . . yes
C(7) H(11) 0.948 . . no
C(7) H(12) 0.951 . . no
C(8) C(9) 1.554(8) . . yes
C(8) C(14) 1.519(8) . . yes
C(8) H(13) 0.950 . . no
C(9) C(10) 1.554(7) . . yes
C(9) C(11) 1.533(9) . . yes
C(9) H(14) 0.951 . . no
C(10) C(19) 1.545(8) . . yes
C(11) C(12) 1.544(7) . . yes
C(11) H(15) 0.946 . . no
C(11) H(16) 0.956 . . no
C(12) C(13) 1.535(8) . . yes
C(12) H(17) 0.943 . . no
C(13) C(14) 1.531(8) . . yes
C(13) C(17) 1.571(8) . . yes
C(13) C(18) 1.528(8) . . yes
C(14) C(15) 1.527(9) . . yes
C(14) H(18) 0.953 . . no
C(15) C(16) 1.531(9) . . yes
C(15) H(19) 0.948 . . no
C(15) H(20) 0.952 . . no
C(16) C(17) 1.563(9) . . yes
C(16) H(21) 0.948 . . no
C(16) H(22) 0.948 . . no
C(17) C(20) 1.532(8) . . yes
C(17) H(23) 0.946 . . no
C(18) H(24) 0.951 . . no
C(18) H(25) 0.959 . . no
C(18) H(26) 0.951 . . no
C(19) H(27) 0.949 . . no
C(19) H(28) 0.942 . . no
C(19) H(29) 0.959 . . no
C(20) C(21) 1.54(1) . . yes
C(20) C(22) 1.534(8) . . yes
C(20) H(30) 0.951 . . no
C(21) H(31) 0.950 . . no
C(21) H(32) 0.962 . . no
C(21) H(33) 0.932 . . no
C(22) C(23) 1.526(8) . . yes
C(22) H(34) 0.954 . . no
C(22) H(35) 0.940 . . no
C(23) C(24) 1.509(8) . . yes
C(23) H(36) 0.957 . . no
C(23) H(37) 0.953 . . no
C(25) C(26) 1.521(9) . . yes
C(25) H(41) 0.967 . . no
C(25) H(42) 0.970 . . no
C(25) H(43) 0.953 . . no
C(26) C(27) 1.515(9) . . yes
C(26) H(44) 0.985 . . no
C(27) C(28) 1.512(9) . . yes
C(27) C(29) 1.526(9) . . yes
C(27) H(45) 0.978 . . no
C(28) H(46) 0.951 . . no
C(28) H(47) 0.957 . . no
C(28) H(48) 0.955 . . no
C(29) C(30) 1.528(9) . . yes
C(29) H(49) 0.955 . . no
C(29) H(50) 0.933 . . no
C(30) H(51) 0.949 . . no
C(30) H(52) 0.941 . . no
C(30) H(53) 0.966 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(3) O(1) H(38) 107.4 . 1_555 1_555 no
C(12) O(2) H(39) 126.1 . 1_555 1_555 no
C(24) O(4) H(40) 108.8 . 1_555 1_555 no
C(26) O(5) H(54) 116.1 . 1_555 1_555 no
C(2) C(1) C(10) 114.1(6) . 1_555 1_555 yes
C(2) C(1) H(1) 108.7 . 1_555 1_555 no
C(2) C(1) H(2) 108.3 . 1_555 1_555 no
C(10) C(1) H(1) 107.8 . 1_555 1_555 no
C(10) C(1) H(2) 108.1 . 1_555 1_555 no
H(1) C(1) H(2) 109.8 . 1_555 1_555 no
C(1) C(2) C(3) 112.7(6) . 1_555 1_555 yes
C(1) C(2) H(3) 108.8 . 1_555 1_555 no
C(1) C(2) H(4) 108.8 . 1_555 1_555 no
C(3) C(2) H(3) 108.8 . 1_555 1_555 no
C(3) C(2) H(4) 108.7 . 1_555 1_555 no
H(3) C(2) H(4) 109.1 . 1_555 1_555 no
O(1) C(3) C(2) 107.7(6) . 1_555 1_555 yes
O(1) C(3) C(4) 110.2(5) . 1_555 1_555 yes
O(1) C(3) H(5) 109.6 . 1_555 1_555 no
C(2) C(3) C(4) 110.6(5) . 1_555 1_555 yes
C(2) C(3) H(5) 110.1 . 1_555 1_555 no
C(4) C(3) H(5) 108.7 . 1_555 1_555 no
C(3) C(4) C(5) 114.5(6) . 1_555 1_555 yes
C(3) C(4) H(6) 108.7 . 1_555 1_555 no
C(3) C(4) H(7) 108.6 . 1_555 1_555 no
C(5) C(4) H(6) 107.5 . 1_555 1_555 no
C(5) C(4) H(7) 108.0 . 1_555 1_555 no
H(6) C(4) H(7) 109.5 . 1_555 1_555 no
C(4) C(5) C(6) 110.6(6) . 1_555 1_555 yes
C(4) C(5) C(10) 111.7(6) . 1_555 1_555 yes
C(4) C(5) H(8) 107.5 . 1_555 1_555 no
C(6) C(5) C(10) 113.0(5) . 1_555 1_555 yes
C(6) C(5) H(8) 106.6 . 1_555 1_555 no
C(10) C(5) H(8) 107.1 . 1_555 1_555 no
C(5) C(6) C(7) 112.1(6) . 1_555 1_555 yes
C(5) C(6) H(9) 110.0 . 1_555 1_555 no
C(5) C(6) H(10) 108.9 . 1_555 1_555 no
C(7) C(6) H(9) 108.7 . 1_555 1_555 no
C(7) C(6) H(10) 107.8 . 1_555 1_555 no
H(9) C(6) H(10) 109.3 . 1_555 1_555 no
C(6) C(7) C(8) 112.8(6) . 1_555 1_555 yes
C(6) C(7) H(11) 108.8 . 1_555 1_555 no
C(6) C(7) H(12) 108.6 . 1_555 1_555 no
C(8) C(7) H(11) 108.6 . 1_555 1_555 no
C(8) C(7) H(12) 108.5 . 1_555 1_555 no
H(11) C(7) H(12) 109.5 . 1_555 1_555 no
C(7) C(8) C(9) 110.7(4) . 1_555 1_555 yes
C(7) C(8) C(14) 112.2(5) . 1_555 1_555 yes
C(7) C(8) H(13) 108.1 . 1_555 1_555 no
C(9) C(8) C(14) 109.4(5) . 1_555 1_555 yes
C(9) C(8) H(13) 108.2 . 1_555 1_555 no
C(14) C(8) H(13) 108.2 . 1_555 1_555 no
C(8) C(9) C(10) 112.0(5) . 1_555 1_555 yes
C(8) C(9) C(11) 111.7(4) . 1_555 1_555 yes
C(8) C(9) H(14) 106.0 . 1_555 1_555 no
C(10) C(9) C(11) 113.9(5) . 1_555 1_555 yes
C(10) C(9) H(14) 106.4 . 1_555 1_555 no
C(11) C(9) H(14) 106.3 . 1_555 1_555 no
C(1) C(10) C(5) 108.1(5) . 1_555 1_555 yes
C(1) C(10) C(9) 113.0(5) . 1_555 1_555 yes
C(1) C(10) C(19) 105.9(5) . 1_555 1_555 yes
C(5) C(10) C(9) 109.4(5) . 1_555 1_555 yes
C(5) C(10) C(19) 109.2(6) . 1_555 1_555 yes
C(9) C(10) C(19) 111.2(5) . 1_555 1_555 yes
C(9) C(11) C(12) 113.1(5) . 1_555 1_555 yes
C(9) C(11) H(15) 109.2 . 1_555 1_555 no
C(9) C(11) H(16) 108.6 . 1_555 1_555 no
C(12) C(11) H(15) 108.7 . 1_555 1_555 no
C(12) C(11) H(16) 107.9 . 1_555 1_555 no
H(15) C(11) H(16) 109.3 . 1_555 1_555 no
O(2) C(12) C(11) 109.6(5) . 1_555 1_555 yes
O(2) C(12) C(13) 111.1(5) . 1_555 1_555 yes
O(2) C(12) H(17) 108.6 . 1_555 1_555 no
C(11) C(12) C(13) 111.3(5) . 1_555 1_555 yes
C(11) C(12) H(17) 107.8 . 1_555 1_555 no
C(13) C(12) H(17) 108.3 . 1_555 1_555 no
C(12) C(13) C(14) 107.7(4) . 1_555 1_555 yes
C(12) C(13) C(17) 117.7(5) . 1_555 1_555 yes
C(12) C(13) C(18) 109.2(5) . 1_555 1_555 yes
C(14) C(13) C(17) 99.8(5) . 1_555 1_555 yes
C(14) C(13) C(18) 112.8(5) . 1_555 1_555 yes
C(17) C(13) C(18) 109.4(4) . 1_555 1_555 yes
C(8) C(14) C(13) 114.6(5) . 1_555 1_555 yes
C(8) C(14) C(15) 117.3(5) . 1_555 1_555 yes
C(8) C(14) H(18) 105.7 . 1_555 1_555 no
C(13) C(14) C(15) 104.4(4) . 1_555 1_555 yes
C(13) C(14) H(18) 106.9 . 1_555 1_555 no
C(15) C(14) H(18) 107.4 . 1_555 1_555 no
C(14) C(15) C(16) 103.9(5) . 1_555 1_555 yes
C(14) C(15) H(19) 110.8 . 1_555 1_555 no
C(14) C(15) H(20) 110.7 . 1_555 1_555 no
C(16) C(15) H(19) 111.1 . 1_555 1_555 no
C(16) C(15) H(20) 110.8 . 1_555 1_555 no
H(19) C(15) H(20) 109.5 . 1_555 1_555 no
C(15) C(16) C(17) 107.5(5) . 1_555 1_555 yes
C(15) C(16) H(21) 110.8 . 1_555 1_555 no
C(15) C(16) H(22) 111.0 . 1_555 1_555 no
C(17) C(16) H(21) 108.9 . 1_555 1_555 no
C(17) C(16) H(22) 108.7 . 1_555 1_555 no
H(21) C(16) H(22) 109.8 . 1_555 1_555 no
C(13) C(17) C(16) 101.6(5) . 1_555 1_555 yes
C(13) C(17) C(20) 120.4(5) . 1_555 1_555 yes
C(13) C(17) H(23) 107.4 . 1_555 1_555 no
C(16) C(17) C(20) 112.8(5) . 1_555 1_555 yes
C(16) C(17) H(23) 106.7 . 1_555 1_555 no
C(20) C(17) H(23) 107.1 . 1_555 1_555 no
C(13) C(18) H(24) 110.1 . 1_555 1_555 no
C(13) C(18) H(25) 109.7 . 1_555 1_555 no
C(13) C(18) H(26) 110.5 . 1_555 1_555 no
H(24) C(18) H(25) 108.6 . 1_555 1_555 no
H(24) C(18) H(26) 109.3 . 1_555 1_555 no
H(25) C(18) H(26) 108.6 . 1_555 1_555 no
C(10) C(19) H(27) 109.7 . 1_555 1_555 no
C(10) C(19) H(28) 109.5 . 1_555 1_555 no
C(10) C(19) H(29) 109.1 . 1_555 1_555 no
H(27) C(19) H(28) 110.3 . 1_555 1_555 no
H(27) C(19) H(29) 108.8 . 1_555 1_555 no
H(28) C(19) H(29) 109.5 . 1_555 1_555 no
C(17) C(20) C(21) 112.7(5) . 1_555 1_555 yes
C(17) C(20) C(22) 109.2(5) . 1_555 1_555 yes
C(17) C(20) H(30) 108.0 . 1_555 1_555 no
C(21) C(20) C(22) 111.1(6) . 1_555 1_555 yes
C(21) C(20) H(30) 108.3 . 1_555 1_555 no
C(22) C(20) H(30) 107.4 . 1_555 1_555 no
C(20) C(21) H(31) 109.0 . 1_555 1_555 no
C(20) C(21) H(32) 108.4 . 1_555 1_555 no
C(20) C(21) H(33) 109.9 . 1_555 1_555 no
H(31) C(21) H(32) 108.5 . 1_555 1_555 no
H(31) C(21) H(33) 111.0 . 1_555 1_555 no
H(32) C(21) H(33) 110.0 . 1_555 1_555 no
C(20) C(22) C(23) 114.5(6) . 1_555 1_555 yes
C(20) C(22) H(34) 108.2 . 1_555 1_555 no
C(20) C(22) H(35) 109.6 . 1_555 1_555 no
C(23) C(22) H(34) 106.9 . 1_555 1_555 no
C(23) C(22) H(35) 107.6 . 1_555 1_555 no
H(34) C(22) H(35) 110.0 . 1_555 1_555 no
C(22) C(23) C(24) 112.6(6) . 1_555 1_555 yes
C(22) C(23) H(36) 110.0 . 1_555 1_555 no
C(22) C(23) H(37) 109.6 . 1_555 1_555 no
C(24) C(23) H(36) 107.5 . 1_555 1_555 no
C(24) C(23) H(37) 108.5 . 1_555 1_555 no
H(36) C(23) H(37) 108.6 . 1_555 1_555 no
O(3) C(24) O(4) 124.7(6) . 1_555 1_555 yes
O(3) C(24) C(23) 124.6(6) . 1_555 1_555 yes
O(4) C(24) C(23) 110.7(6) . 1_555 1_555 yes
C(26) C(25) H(41) 112.0 . 1_555 1_555 no
C(26) C(25) H(42) 112.0 . 1_555 1_555 no
C(26) C(25) H(43) 110.7 . 1_555 1_555 no
H(41) C(25) H(42) 106.5 . 1_555 1_555 no
H(41) C(25) H(43) 107.8 . 1_555 1_555 no
H(42) C(25) H(43) 107.6 . 1_555 1_555 no
O(5) C(26) C(25) 110.8(6) . 1_555 1_555 yes
O(5) C(26) C(27) 108.2(5) . 1_555 1_555 yes
O(5) C(26) H(44) 109.2 . 1_555 1_555 no
C(25) C(26) C(27) 113.9(6) . 1_555 1_555 yes
C(25) C(26) H(44) 106.7 . 1_555 1_555 no
C(27) C(26) H(44) 107.9 . 1_555 1_555 no
C(26) C(27) C(28) 111.5(6) . 1_555 1_555 yes
C(26) C(27) C(29) 111.7(6) . 1_555 1_555 yes
C(26) C(27) H(45) 107.3 . 1_555 1_555 no
C(28) C(27) C(29) 110.5(6) . 1_555 1_555 yes
C(28) C(27) H(45) 107.6 . 1_555 1_555 no
C(29) C(27) H(45) 108.2 . 1_555 1_555 no
C(27) C(28) H(46) 110.8 . 1_555 1_555 no
C(27) C(28) H(47) 108.9 . 1_555 1_555 no
C(27) C(28) H(48) 110.8 . 1_555 1_555 no
H(46) C(28) H(47) 108.8 . 1_555 1_555 no
H(46) C(28) H(48) 109.0 . 1_555 1_555 no
H(47) C(28) H(48) 108.5 . 1_555 1_555 no
C(27) C(29) C(30) 114.5(6) . 1_555 1_555 yes
C(27) C(29) H(49) 106.3 . 1_555 1_555 no
C(27) C(29) H(50) 108.7 . 1_555 1_555 no
C(30) C(29) H(49) 107.8 . 1_555 1_555 no
C(30) C(29) H(50) 108.9 . 1_555 1_555 no
H(49) C(29) H(50) 110.5 . 1_555 1_555 no
C(29) C(30) H(51) 110.6 . 1_555 1_555 no
C(29) C(30) H(52) 110.3 . 1_555 1_555 no
C(29) C(30) H(53) 108.5 . 1_555 1_555 no
H(51) C(30) H(52) 110.3 . 1_555 1_555 no
H(51) C(30) H(53) 108.2 . 1_555 1_555 no
H(52) C(30) H(53) 108.8 . 1_555 1_555 no
#------------------------------------------------------------------------------
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
O(1) C(3) C(2) C(1) 68.7(6) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(4) C(5) -67.3(7) 1_555 1_555 1_555 1_555 yes
O(2) C(12) C(11) C(9) 68.3(7) 1_555 1_555 1_555 1_555 yes
O(2) C(12) C(13) C(14) -66.3(6) 1_555 1_555 1_555 1_555 yes
O(2) C(12) C(13) C(17) 45.4(7) 1_555 1_555 1_555 1_555 yes
O(2) C(12) C(13) C(18) 170.9(5) 1_555 1_555 1_555 1_555 yes
O(3) C(24) C(23) C(22) 36.2(10) 1_555 1_555 1_555 1_555 yes
O(4) C(24) C(23) C(22) -143.3(6) 1_555 1_555 1_555 1_555 yes
O(5) C(26) C(27) C(28) 176.2(6) 1_555 1_555 1_555 1_555 yes
O(5) C(26) C(27) C(29) -59.7(8) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -51.8(7) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(4) 52.4(6) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(6) 177.9(5) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -175.7(5) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(11) 56.3(7) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(5) -54.9(7) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 66.3(7) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(19) -171.8(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 51.7(7) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 56.1(7) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 179.8(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(10) -53.4(7) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 72.6(7) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(9) -71.0(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(19) 167.1(5) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 52.9(7) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(8) -55.3(6) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(11) 176.7(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(9) 54.5(7) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(19) -67.4(7) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -53.5(7) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(14) -176.0(5) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(10) -53.4(7) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 55.6(7) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(11) -175.3(6) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(13) -179.5(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(15) -56.6(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(19) 65.4(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(11) C(12) 51.7(7) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(12) -59.7(6) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(17) 176.9(5) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(18) 60.9(6) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(15) C(16) -161.1(5) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(13) 57.2(7) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(15) -179.8(5) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(13) -55.0(7) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(14) 179.7(5) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(11) C(12) 179.8(5) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(8) C(14) -51.2(6) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(10) C(19) -62.6(7) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 56.2(6) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(17) 167.9(5) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(18) -66.6(6) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 170.7(5) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(16) -158.0(5) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(20) 76.5(7) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -33.1(6) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(16) C(15) 22.9(7) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(21) -61.7(7) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(22) 174.4(5) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(16) -42.0(5) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(20) -167.4(5) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 5.5(7) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(17) 47.2(6) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) -68.7(6) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(20) 153.2(5) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(13) C(18) 76.5(6) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(21) 178.3(6) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(22) 54.3(7) 1_555 1_555 1_555 1_555 yes
C(17) C(20) C(22) C(23) -177.1(5) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(17) C(20) -48.9(8) 1_555 1_555 1_555 1_555 yes
C(20) C(22) C(23) C(24) 161.9(6) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(22) C(23) 58.1(7) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) 52.6(9) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(29) 176.7(6) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(29) C(30) 174.0(6) 1_555 1_555 1_555 1_555 yes
C(28) C(27) C(29) C(30) -61.3(8) 1_555 1_555 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(4) 2.581(6) . 1_454 ?
O(1) O(5) 2.758(7) . 2_343 ?
O(1) C(24) 3.399(7) . 1_454 ?
O(1) O(3) 3.466(6) . 1_454 ?
O(2) O(3) 2.818(7) . 2_454 ?
O(2) O(5) 2.828(6) . . ?
O(2) C(25) 3.395(8) . . ?
O(2) C(26) 3.564(8) . . ?
O(3) C(25) 3.552(9) . 2_444 ?
O(3) C(15) 3.575(8) . 2_454 ?
O(4) C(26) 3.535(9) . 2_454 ?
O(5) C(3) 3.572(9) . 2_353 ?
C(2) C(4) 3.499(8) . 2_353 ?
#------------------------------------------------------------------------------