#------------------------------------------------------------------------------
#$Date: 2014-05-21 22:44:29 +0300 (Wed, 21 May 2014) $
#$Revision: 114071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/60/7216023.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_7216023
loop_
_publ_author_name
'Nakano, Kazunori'
'Sada, Kazuki'
'Aburaya, Kazuaki'
'Nakagawa, Kenji'
'Yoswathananont, Nungruethai'
'Tohnai, Norimitsu'
'Miyata, Mikiji'
_publ_section_title
;
 Guest-induced inversion of an asymmetric host layer in inclusion crystals
 of cholic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              461
_journal_paper_doi               10.1039/b602862d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C32 H51 N O5'
_chemical_formula_weight         529.76
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Thu Oct 28 11:44:02 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 112.357(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.625(3)
_cell_length_b                   7.745(1)
_cell_length_c                   15.218(3)
_cell_measurement_reflns_used    6431
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      3.5
_cell_volume                     1485.2(5)
_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_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7298
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_Flack   -2.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2907
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                1208
_reflns_number_total             2907
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_[local]_cod_data_source_file    b602862d.cif
_[local]_cod_data_source_block   nung
_[local]_cod_chemical_formula_sum_orig 'C32 H51 N O5 '
_cod_original_cell_volume        1485.1(5)
_cod_database_code               7216023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
O(1) O 0.6085(8) 0.334(3) 1.0918(7) 0.040(3) Uani 1.00 d
O(2) O 0.2642(7) 0.572(3) 0.8977(7) 0.035(3) Uani 1.00 d
O(3) O 0.2009(6) 0.014(3) 0.8017(6) 0.035(2) Uani 1.00 d
O(4) O -0.1945(9) 0.243(3) 0.3270(7) 0.047(3) Uani 1.00 d
O(5) O -0.2610(7) -0.019(3) 0.2699(6) 0.031(2) Uani 1.00 d
N(1) N 0.322(1) 0.098(4) 0.661(1) 0.059(5) Uani 1.00 d
C(1) C 0.3798(10) 0.119(4) 1.1299(9) 0.031(3) Uani 1.00 d
C(2) C 0.4743(10) 0.140(4) 1.1004(9) 0.031(3) Uani 1.00 d
C(3) C 0.525(1) 0.313(4) 1.1260(10) 0.034(3) Uani 1.00 d
C(4) C 0.439(1) 0.456(4) 1.080(1) 0.035(4) Uani 1.00 d
C(5) C 0.342(1) 0.433(4) 1.106(1) 0.039(4) Uani 1.00 d
C(6) C 0.260(1) 0.576(4) 1.0583(9) 0.030(3) Uani 1.00 d
C(7) C 0.197(1) 0.549(4) 0.9512(9) 0.033(3) Uani 1.00 d
C(8) C 0.1473(9) 0.368(4) 0.9296(9) 0.024(3) Uani 1.00 d
C(9) C 0.2327(10) 0.226(4) 0.9766(9) 0.025(3) Uani 1.00 d
C(10) C 0.292(1) 0.255(4) 1.0857(9) 0.034(3) Uani 1.00 d
C(11) C 0.178(1) 0.052(4) 0.9481(10) 0.037(4) Uani 1.00 d
C(12) C 0.1207(9) 0.020(3) 0.8393(9) 0.025(3) Uani 1.00 d
C(13) C 0.038(1) 0.164(4) 0.7946(9) 0.033(3) Uani 1.00 d
C(14) C 0.099(1) 0.342(4) 0.8258(9) 0.029(3) Uani 1.00 d
C(15) C 0.021(1) 0.472(4) 0.7633(9) 0.031(3) Uani 1.00 d
C(16) C -0.037(1) 0.380(4) 0.670(1) 0.038(4) Uani 1.00 d
C(17) C 0.0004(10) 0.188(4) 0.6834(9) 0.026(3) Uani 1.00 d
C(18) C -0.056(1) 0.148(4) 0.824(1) 0.040(4) Uani 1.00 d
C(19) C 0.213(1) 0.228(4) 1.1382(10) 0.046(5) Uani 1.00 d
C(20) C -0.085(1) 0.066(4) 0.617(1) 0.038(3) Uani 1.00 d
C(21) C -0.061(1) -0.123(4) 0.6353(10) 0.046(4) Uani 1.00 d
C(22) C -0.105(1) 0.111(4) 0.5115(10) 0.045(4) Uani 1.00 d
C(23) C -0.187(1) 0.013(4) 0.4364(8) 0.033(3) Uani 1.00 d
C(24) C -0.214(1) 0.097(4) 0.3392(9) 0.037(3) Uani 1.00 d
C(25) C 0.425(1) 0.115(4) 0.661(1) 0.046(4) Uani 1.00 d
C(26) C 0.463(1) -0.020(4) 0.619(1) 0.050(4) Uani 1.00 d
C(27) C 0.567(1) -0.005(4) 0.618(1) 0.049(4) Uani 1.00 d
C(28) C 0.627(1) 0.137(4) 0.659(1) 0.053(5) Uani 1.00 d
C(29) C 0.587(1) 0.266(4) 0.695(1) 0.051(5) Uani 1.00 d
C(30) C 0.486(1) 0.256(4) 0.696(1) 0.052(4) Uani 1.00 d
C(31) C 0.393(2) -0.178(4) 0.580(1) 0.067(6) Uani 1.00 d
C(32) C 0.607(2) -0.147(4) 0.576(1) 0.061(6) Uani 1.00 d
H(1) H 0.3481 0.0111 1.1049 0.0399 Uiso 1.00 calc
H(2) H 0.4031 0.1201 1.1960 0.0399 Uiso 1.00 calc
H(3) H 0.5264 0.0630 1.1297 0.0288 Uiso 1.00 calc
H(4) H 0.4511 0.1376 1.0329 0.0288 Uiso 1.00 calc
H(5) H 0.5520 0.3276 1.1932 0.0319 Uiso 1.00 calc
H(6) H 0.4681 0.5679 1.1015 0.0548 Uiso 1.00 calc
H(7) H 0.4156 0.4516 1.0130 0.0548 Uiso 1.00 calc
H(8) H 0.3629 0.4507 1.1738 0.0598 Uiso 1.00 calc
H(9) H 0.2095 0.5850 1.0874 0.0288 Uiso 1.00 calc
H(10) H 0.2978 0.6846 1.0676 0.0288 Uiso 1.00 calc
H(11) H 0.1413 0.6391 0.9271 0.0416 Uiso 1.00 calc
H(12) H 0.0935 0.3611 0.9566 0.0304 Uiso 1.00 calc
H(13) H 0.2825 0.2334 0.9466 0.0340 Uiso 1.00 calc
H(14) H 0.2282 -0.0319 0.9746 0.0514 Uiso 1.00 calc
H(15) H 0.1243 0.0507 0.9742 0.0514 Uiso 1.00 calc
H(16) H 0.0896 -0.0869 0.8306 0.0277 Uiso 1.00 calc
H(17) H 0.1573 0.3404 0.8046 0.0269 Uiso 1.00 calc
H(18) H -0.0288 0.5069 0.7893 0.0303 Uiso 1.00 calc
H(19) H 0.0556 0.5733 0.7520 0.0303 Uiso 1.00 calc
H(20) H -0.1123 0.3908 0.6509 0.0384 Uiso 1.00 calc
H(21) H -0.0197 0.4346 0.6191 0.0384 Uiso 1.00 calc
H(22) H 0.0595 0.1831 0.6668 0.0380 Uiso 1.00 calc
H(23) H -0.0991 0.2533 0.8087 0.0452 Uiso 1.00 calc
H(24) H -0.1013 0.0553 0.7926 0.0452 Uiso 1.00 calc
H(25) H -0.0346 0.1318 0.8917 0.0452 Uiso 1.00 calc
H(26) H 0.1574 0.3161 1.1141 0.0592 Uiso 1.00 calc
H(27) H 0.1801 0.1195 1.1169 0.0592 Uiso 1.00 calc
H(28) H 0.2455 0.2355 1.2022 0.0592 Uiso 1.00 calc
H(29) H -0.1519 0.0924 0.6237 0.0463 Uiso 1.00 calc
H(30) H -0.1161 -0.1851 0.5936 0.0515 Uiso 1.00 calc
H(31) H 0.0034 -0.1407 0.6255 0.0515 Uiso 1.00 calc
H(32) H -0.0500 -0.1413 0.6992 0.0515 Uiso 1.00 calc
H(33) H -0.1237 0.2318 0.5041 0.0460 Uiso 1.00 calc
H(34) H -0.0381 0.0971 0.5075 0.0460 Uiso 1.00 calc
H(35) H -0.1582 -0.0985 0.4335 0.0338 Uiso 1.00 calc
H(36) H -0.2477 0.0034 0.4501 0.0338 Uiso 1.00 calc
H(37) H 0.6380 0.4519 1.1072 0.0522 Uiso 1.00 calc
H(38) H 0.2995 0.6880 0.9112 0.0318 Uiso 1.00 calc
H(39) H 0.1937 -0.0892 0.7466 0.0506 Uiso 1.00 calc
H(40) H -0.2162 -0.0283 0.2347 0.0363 Uiso 1.00 calc
H(41) H 0.2961 0.1864 0.6907 0.0766 Uiso 1.00 calc
H(42) H 0.2840 0.0007 0.6350 0.0766 Uiso 1.00 calc
H(43) H 0.6960 0.1465 0.6599 0.0657 Uiso 1.00 calc
H(44) H 0.6322 0.3659 0.7208 0.0582 Uiso 1.00 calc
H(45) H 0.4642 0.3511 0.7235 0.0593 Uiso 1.00 calc
H(46) H 0.3306 -0.1350 0.5283 0.0828 Uiso 1.00 calc
H(47) H 0.4309 -0.2504 0.5554 0.0828 Uiso 1.00 calc
H(48) H 0.3748 -0.2265 0.6263 0.0828 Uiso 1.00 calc
H(49) H 0.6068 -0.2492 0.6097 0.0807 Uiso 1.00 calc
H(50) H 0.5599 -0.1583 0.5116 0.0807 Uiso 1.00 calc
H(51) H 0.6750 -0.1180 0.5806 0.0807 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) 0.035(5) 0.041(6) 0.040(5) 0.001(5) 0.010(4) 0.007(5)
O(2) 0.023(4) 0.037(6) 0.042(5) -0.001(4) 0.010(4) 0.005(5)
O(3) 0.018(4) 0.053(7) 0.024(4) 0.013(4) -0.002(3) -0.002(5)
O(4) 0.069(7) 0.031(5) 0.039(6) -0.004(5) 0.018(5) 0.009(5)
O(5) 0.035(5) 0.024(5) 0.029(4) 0.004(4) 0.007(4) 0.001(4)
N(1) 0.061(8) 0.07(1) 0.067(9) -0.015(8) 0.045(8) -0.030(9)
C(1) 0.023(6) 0.039(8) 0.024(6) -0.011(5) 0.001(5) -0.003(6)
C(2) 0.019(6) 0.040(7) 0.025(7) 0.003(5) -0.001(5) -0.014(6)
C(3) 0.043(7) 0.028(6) 0.032(7) 0.015(5) 0.015(6) 0.012(6)
C(4) 0.040(7) 0.026(8) 0.037(7) 0.012(5) 0.012(6) 0.000(6)
C(5) 0.045(8) 0.039(7) 0.034(8) -0.004(5) 0.017(6) -0.010(6)
C(6) 0.039(7) 0.024(6) 0.031(6) -0.024(5) 0.017(5) -0.025(5)
C(7) 0.030(6) 0.031(6) 0.030(5) -0.009(5) 0.004(4) 0.004(6)
C(8) 0.013(5) 0.032(5) 0.027(5) -0.002(4) 0.007(4) 0.000(5)
C(9) 0.024(6) 0.030(6) 0.019(4) 0.002(4) 0.005(4) 0.006(5)
C(10) 0.047(8) 0.033(6) 0.018(5) 0.007(5) 0.009(5) 0.001(6)
C(11) 0.053(9) 0.032(7) 0.027(5) -0.011(6) 0.016(6) -0.012(6)
C(12) 0.021(5) 0.023(6) 0.027(5) -0.009(4) 0.005(4) 0.001(5)
C(13) 0.026(6) 0.033(6) 0.026(5) 0.006(4) -0.004(5) 0.004(6)
C(14) 0.033(7) 0.030(6) 0.027(5) 0.006(5) 0.014(5) 0.005(5)
C(15) 0.035(7) 0.022(7) 0.039(6) -0.005(5) 0.016(5) 0.015(5)
C(16) 0.041(8) 0.028(6) 0.039(7) 0.001(6) 0.008(6) 0.010(6)
C(17) 0.026(6) 0.025(5) 0.030(5) -0.012(4) 0.012(5) 0.019(5)
C(18) 0.036(8) 0.042(9) 0.045(8) -0.011(7) 0.021(6) -0.009(8)
C(19) 0.07(1) 0.06(1) 0.025(7) -0.001(9) 0.035(7) -0.007(8)
C(20) 0.032(7) 0.042(6) 0.031(6) -0.012(5) 0.002(5) -0.007(6)
C(21) 0.053(10) 0.042(6) 0.021(7) 0.004(7) -0.010(6) -0.025(7)
C(22) 0.031(7) 0.07(1) 0.027(5) -0.003(7) -0.001(5) -0.016(7)
C(23) 0.037(7) 0.040(8) 0.018(5) 0.004(5) 0.006(5) -0.002(5)
C(24) 0.052(8) 0.029(5) 0.023(5) 0.001(6) 0.007(5) 0.002(4)
C(25) 0.057(7) 0.050(8) 0.031(7) -0.007(6) 0.018(6) 0.010(6)
C(26) 0.046(7) 0.066(10) 0.028(7) 0.007(7) 0.003(6) 0.002(7)
C(27) 0.052(7) 0.07(1) 0.025(6) 0.005(7) 0.020(6) -0.006(8)
C(28) 0.029(7) 0.09(1) 0.042(8) 0.001(6) 0.013(6) -0.029(9)
C(29) 0.051(8) 0.042(9) 0.06(1) -0.006(7) 0.026(8) -0.005(8)
C(30) 0.048(8) 0.052(10) 0.055(9) 0.004(6) 0.018(8) -0.016(9)
C(31) 0.07(1) 0.07(1) 0.07(1) -0.013(9) 0.025(10) -0.01(1)
C(32) 0.07(1) 0.07(1) 0.06(1) -0.004(10) 0.040(9) -0.03(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;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 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.031 0.018
;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(2) C(1) C(10) 113(1) 1_555 1_555 yes
C(1) C(2) C(3) 112(1) 1_555 1_555 yes
O(1) C(3) C(2) 111(1) 1_555 1_555 yes
O(1) C(3) C(4) 108(1) 1_555 1_555 yes
C(2) C(3) C(4) 108(1) 1_555 1_555 yes
C(3) C(4) C(5) 112(1) 1_555 1_555 yes
C(4) C(5) C(6) 109(1) 1_555 1_555 yes
C(4) C(5) C(10) 114(1) 1_555 1_555 yes
C(6) C(5) C(10) 111(1) 1_555 1_555 yes
C(5) C(6) C(7) 114(1) 1_555 1_555 yes
O(2) C(7) C(6) 111(1) 1_555 1_555 yes
O(2) C(7) C(8) 107(1) 1_555 1_555 yes
C(6) C(7) C(8) 111(1) 1_555 1_555 yes
C(7) C(8) C(9) 110.8(10) 1_555 1_555 yes
C(7) C(8) C(14) 109(1) 1_555 1_555 yes
C(9) C(8) C(14) 110(1) 1_555 1_555 yes
C(8) C(9) C(10) 112(1) 1_555 1_555 yes
C(8) C(9) C(11) 107(1) 1_555 1_555 yes
C(10) C(9) C(11) 115(1) 1_555 1_555 yes
C(1) C(10) C(5) 108(1) 1_555 1_555 yes
C(1) C(10) C(9) 111(1) 1_555 1_555 yes
C(1) C(10) C(19) 104(1) 1_555 1_555 yes
C(5) C(10) C(9) 111(1) 1_555 1_555 yes
C(5) C(10) C(19) 110(1) 1_555 1_555 yes
C(9) C(10) C(19) 110(1) 1_555 1_555 yes
C(9) C(11) C(12) 116(1) 1_555 1_555 yes
O(3) C(12) C(11) 106(1) 1_555 1_555 yes
O(3) C(12) C(13) 113(1) 1_555 1_555 yes
C(11) C(12) C(13) 109(1) 1_555 1_555 yes
C(12) C(13) C(14) 106.4(10) 1_555 1_555 yes
C(12) C(13) C(17) 116(1) 1_555 1_555 yes
C(12) C(13) C(18) 111(1) 1_555 1_555 yes
C(14) C(13) C(17) 97(1) 1_555 1_555 yes
C(14) C(13) C(18) 112(1) 1_555 1_555 yes
C(17) C(13) C(18) 111(1) 1_555 1_555 yes
C(8) C(14) C(13) 114(1) 1_555 1_555 yes
C(8) C(14) C(15) 120(1) 1_555 1_555 yes
C(13) C(14) C(15) 103(1) 1_555 1_555 yes
C(14) C(15) C(16) 105(1) 1_555 1_555 yes
C(15) C(16) C(17) 107(1) 1_555 1_555 yes
C(13) C(17) C(16) 102(1) 1_555 1_555 yes
C(13) C(17) C(20) 118(1) 1_555 1_555 yes
C(16) C(17) C(20) 111(1) 1_555 1_555 yes
C(17) C(20) C(21) 114(1) 1_555 1_555 yes
C(17) C(20) C(22) 109(1) 1_555 1_555 yes
C(21) C(20) C(22) 110(1) 1_555 1_555 yes
C(20) C(22) C(23) 117(1) 1_555 1_555 yes
C(22) C(23) C(24) 111(1) 1_555 1_555 yes
O(4) C(24) O(5) 125(1) 1_555 1_555 yes
O(4) C(24) C(23) 124(1) 1_555 1_555 yes
O(5) C(24) C(23) 110(1) 1_555 1_555 yes
N(1) C(25) C(26) 117(1) 1_555 1_555 yes
N(1) C(25) C(30) 122(1) 1_555 1_555 yes
C(26) C(25) C(30) 120(1) 1_555 1_555 yes
C(25) C(26) C(27) 118(1) 1_555 1_555 yes
C(25) C(26) C(31) 119(1) 1_555 1_555 yes
C(27) C(26) C(31) 122(1) 1_555 1_555 yes
C(26) C(27) C(28) 118(1) 1_555 1_555 yes
C(26) C(27) C(32) 118(1) 1_555 1_555 yes
C(28) C(27) C(32) 122(1) 1_555 1_555 yes
C(27) C(28) C(29) 120(1) 1_555 1_555 yes
C(28) C(29) C(30) 121(1) 1_555 1_555 yes
C(25) C(30) C(29) 120(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
O(1) C(3) 1.43(2) yes
O(2) C(7) 1.45(2) yes
O(3) C(12) 1.41(2) yes
O(4) C(24) 1.19(2) yes
O(5) C(24) 1.34(2) yes
N(1) C(25) 1.40(2) yes
C(1) C(2) 1.52(2) yes
C(1) C(10) 1.54(2) yes
C(2) C(3) 1.49(2) yes
C(3) C(4) 1.57(2) yes
C(4) C(5) 1.53(2) yes
C(5) C(6) 1.54(2) yes
C(5) C(10) 1.52(2) yes
C(6) C(7) 1.54(2) yes
C(7) C(8) 1.54(2) yes
C(8) C(9) 1.56(2) yes
C(8) C(14) 1.48(2) yes
C(9) C(10) 1.56(2) yes
C(9) C(11) 1.52(2) yes
C(10) C(19) 1.57(2) yes
C(11) C(12) 1.56(2) yes
C(12) C(13) 1.55(2) yes
C(13) C(14) 1.59(2) yes
C(13) C(17) 1.58(2) yes
C(13) C(18) 1.51(2) yes
C(14) C(15) 1.51(2) yes
C(15) C(16) 1.52(2) yes
C(16) C(17) 1.56(2) yes
C(17) C(20) 1.55(2) yes
C(20) C(21) 1.50(2) yes
C(20) C(22) 1.56(2) yes
C(22) C(23) 1.47(2) yes
C(23) C(24) 1.53(2) yes
C(25) C(26) 1.42(2) yes
C(25) C(30) 1.36(3) yes
C(26) C(27) 1.44(2) yes
C(26) C(31) 1.52(3) yes
C(27) C(28) 1.37(3) yes
C(27) C(32) 1.48(2) yes
C(28) C(29) 1.35(2) yes
C(29) C(30) 1.38(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) O(2) 2.63(1) 2_647
O(1) O(3) 2.85(1) 2_657
O(2) O(5) 2.63(1) 2_556
O(2) C(24) 3.41(2) 2_556
O(2) O(4) 3.45(1) 2_556
O(2) C(3) 3.56(2) 2_657
O(2) C(2) 3.59(2) 2_657
O(3) O(4) 2.85(1) 2_546
O(3) N(1) 3.22(2) .
O(4) N(1) 3.29(2) 2_556
O(4) C(21) 3.47(2) 2_556
O(4) C(31) 3.55(2) 2_556
O(5) C(14) 3.26(2) 2_546
O(5) N(1) 3.36(2) 2_546
O(5) C(15) 3.49(2) 2_546
C(24) C(31) 3.57(3) 2_556
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) -175(1) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(4) C(5) 174(1) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(6) C(5) -69(1) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(9) 71(1) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(14) -50(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(11) C(9) 65(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(14) -65(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(17) 41(1) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(18) 170(1) 1_555 1_555 1_555 1_555 yes
O(4) C(24) C(23) C(22) -17(2) 1_555 1_555 1_555 1_555 yes
O(5) C(24) C(23) C(22) 160(1) 1_555 1_555 1_555 1_555 yes
N(1) C(25) C(26) C(27) -179(1) 1_555 1_555 1_555 1_555 yes
N(1) C(25) C(26) C(31) -1(2) 1_555 1_555 1_555 1_555 yes
N(1) C(25) C(30) C(29) 179(1) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -56(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(4) 50(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(6) 175(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -176(1) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(11) 59(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(5) -52(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 69(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(19) -170(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 53(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 58(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -179(1) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(10) -53(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 75(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(9) -71(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(19) 165(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 51(1) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(8) -55(1) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(11) -178(1) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(9) 53(1) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(19) -69(1) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -51(1) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(14) -173(1) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(10) -52(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 54(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(11) -177(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(13) -175(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(15) -51(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(19) 67(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(11) C(12) 55(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(12) -59(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(17) -179(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(18) 63(1) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(15) C(16) -162(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(13) 61(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(15) -174(1) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(13) -56(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(14) 176(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(11) C(12) -178(1) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(8) C(14) -56(1) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(10) C(19) -55(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 52(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(17) 160(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(18) -70(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 167(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(16) -155(1) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(20) 81(1) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -33(1) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(16) C(15) 24(1) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(21) -53(2) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(22) -178(1) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(16) -42(1) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(20) -166(1) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 5(1) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(17) 47(1) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) -69(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(20) 152(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(13) C(18) 75(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(21) -171(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(22) 63(1) 1_555 1_555 1_555 1_555 yes
C(17) C(20) C(22) C(23) -178(1) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(17) C(20) -48(1) 1_555 1_555 1_555 1_555 yes
C(20) C(22) C(23) C(24) 167(1) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(22) C(23) 54(1) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) 1(2) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(32) 178(1) 1_555 1_555 1_555 1_555 yes
C(25) C(30) C(29) C(28) 0(2) 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) -2(2) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -3(2) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(30) 1(2) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) 3(2) 1_555 1_555 1_555 1_555 yes
C(28) C(27) C(26) C(31) -176(1) 1_555 1_555 1_555 1_555 yes
C(29) C(28) C(27) C(32) 178(1) 1_555 1_555 1_555 1_555 yes
C(30) C(25) C(26) C(31) 179(1) 1_555 1_555 1_555 1_555 yes
C(31) C(26) C(27) C(32) 0(2) 1_555 1_555 1_555 1_555 yes