#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216027.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_7216027
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            'C31 H46 Cl2 O5'
_chemical_formula_weight         569.61
_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 11:16:04 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 104.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3968(5)
_cell_length_b                   8.0808(4)
_cell_length_c                   14.0372(6)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      3.3
_cell_volume                     1469.46(11)
_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 0.9841
_diffrn_measured_fraction_theta_max 0.9841
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7548
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2856
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.10000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                2652
_reflns_number_total             2856
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             7203348
_cod_data_source_file            b602862d.cif
_cod_data_source_block           3_4-dichlorotoluene
_cod_original_cell_volume        1469.5(1)
_cod_original_formula_sum        'C31 H46 Cl2 O5 '
_cod_database_code               7216027
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
Cl(1) Cl 0.07106(10) -0.122(1) -1.0727(1) 0.0935(5) Uani 1.00 d
Cl(2) Cl -0.16032(10) -0.218(1) -1.17823(10) 0.0732(4) Uani 1.00 d
O(1) O -0.5948(2) -0.266(1) -1.1056(2) 0.0469(7) Uani 1.00 d
O(2) O -0.4055(2) -0.495(1) -0.7825(2) 0.0389(6) Uani 1.00 d
O(3) O -0.3101(2) 0.039(1) -0.7162(2) 0.0437(7) Uani 1.00 d
O(4) O 0.1607(2) -0.184(1) -0.3106(3) 0.0626(9) Uani 1.00 d
O(5) O 0.2021(2) 0.065(1) -0.2472(2) 0.0492(7) Uani 1.00 d
C(1) C -0.6621(3) -0.070(1) -0.8869(3) 0.0378(8) Uani 1.00 d
C(2) C -0.6198(3) -0.083(1) -0.9786(3) 0.0399(8) Uani 1.00 d
C(3) C -0.6399(3) -0.255(1) -1.0229(2) 0.0373(8) Uani 1.00 d
C(4) C -0.5912(3) -0.381(1) -0.9461(2) 0.0337(7) Uani 1.00 d
C(5) C -0.6334(2) -0.373(1) -0.8542(2) 0.0339(7) Uani 1.00 d
C(6) C -0.5876(3) -0.510(1) -0.7806(3) 0.0394(8) Uani 1.00 d
C(7) C -0.4769(3) -0.481(1) -0.7224(3) 0.0354(8) Uani 1.00 d
C(8) C -0.4642(3) -0.308(1) -0.6751(2) 0.0318(7) Uani 1.00 d
C(9) C -0.5054(2) -0.171(1) -0.7508(2) 0.0286(7) Uani 1.00 d
C(10) C -0.6208(2) -0.198(1) -0.8055(2) 0.0350(8) Uani 1.00 d
C(11) C -0.4830(3) 0.001(1) -0.7007(3) 0.0363(8) Uani 1.00 d
C(12) C -0.3705(3) 0.029(1) -0.6444(2) 0.0330(7) Uani 1.00 d
C(13) C -0.3305(2) -0.110(1) -0.5679(2) 0.0305(7) Uani 1.00 d
C(14) C -0.3527(2) -0.276(1) -0.6227(2) 0.0291(7) Uani 1.00 d
C(15) C -0.2979(3) -0.404(1) -0.5473(3) 0.0411(9) Uani 1.00 d
C(16) C -0.2011(3) -0.313(1) -0.4889(3) 0.0438(9) Uani 1.00 d
C(17) C -0.2124(2) -0.128(1) -0.5216(2) 0.0329(7) Uani 1.00 d
C(18) C -0.3869(3) -0.093(1) -0.4846(3) 0.0433(9) Uani 1.00 d
C(19) C -0.6909(3) -0.186(1) -0.7339(3) 0.0466(9) Uani 1.00 d
C(20) C -0.1547(3) -0.014(1) -0.4394(3) 0.0394(8) Uani 1.00 d
C(21) C -0.1674(4) 0.169(1) -0.4651(4) 0.054(1) Uani 1.00 d
C(22) C -0.0396(3) -0.067(1) -0.4124(3) 0.0496(10) Uani 1.00 d
C(23) C 0.0273(3) 0.021(1) -0.3246(3) 0.055(1) Uani 1.00 d
C(24) C 0.1363(3) -0.047(1) -0.2949(3) 0.0417(8) Uani 1.00 d
C(25) C -0.0681(4) -0.085(1) -0.8542(4) 0.060(1) Uani 1.00 d
C(26) C 0.0048(4) -0.084(1) -0.9090(4) 0.062(1) Uani 1.00 d
C(27) C -0.0225(3) -0.126(1) -1.0089(4) 0.056(1) Uani 1.00 d
C(28) C -0.1234(3) -0.172(1) -1.0534(4) 0.0543(10) Uani 1.00 d
C(29) C -0.1960(3) -0.177(1) -0.9998(4) 0.059(1) Uani 1.00 d
C(30) C -0.1691(4) -0.133(1) -0.9006(4) 0.063(1) Uani 1.00 d
C(31) C -0.0395(6) -0.028(1) -0.7485(4) 0.080(2) Uani 1.00 d
H(1) H -0.6453 0.0349 -0.8590 0.0460 Uiso 1.00 calc
H(2) H -0.7348 -0.0841 -0.9070 0.0460 Uiso 1.00 calc
H(3) H -0.6531 -0.0056 -1.0260 0.0460 Uiso 1.00 calc
H(4) H -0.5476 -0.0651 -0.9610 0.0460 Uiso 1.00 calc
H(5) H -0.7126 -0.2752 -1.0440 0.0429 Uiso 1.00 calc
H(6) H -0.6046 -0.4901 -0.9743 0.0385 Uiso 1.00 calc
H(7) H -0.5189 -0.3641 -0.9270 0.0385 Uiso 1.00 calc
H(8) H -0.7055 -0.3946 -0.8750 0.0390 Uiso 1.00 calc
H(9) H -0.6290 -0.5230 -0.7351 0.0441 Uiso 1.00 calc
H(10) H -0.5893 -0.6123 -0.8161 0.0441 Uiso 1.00 calc
H(11) H -0.4596 -0.5620 -0.6715 0.0417 Uiso 1.00 calc
H(12) H -0.5030 -0.3065 -0.6272 0.0368 Uiso 1.00 calc
H(13) H -0.4669 -0.1780 -0.7989 0.0346 Uiso 1.00 calc
H(14) H -0.5012 0.0820 -0.7502 0.0419 Uiso 1.00 calc
H(15) H -0.5250 0.0111 -0.6557 0.0419 Uiso 1.00 calc
H(16) H -0.3661 0.1294 -0.6104 0.0391 Uiso 1.00 calc
H(17) H -0.3166 -0.2749 -0.6724 0.0351 Uiso 1.00 calc
H(18) H -0.3400 -0.4380 -0.5051 0.0472 Uiso 1.00 calc
H(19) H -0.2799 -0.5008 -0.5790 0.0472 Uiso 1.00 calc
H(20) H -0.1960 -0.3239 -0.4203 0.0522 Uiso 1.00 calc
H(21) H -0.1416 -0.3625 -0.5030 0.0522 Uiso 1.00 calc
H(22) H -0.1794 -0.1185 -0.5739 0.0386 Uiso 1.00 calc
H(23) H -0.3721 0.0098 -0.4536 0.0507 Uiso 1.00 calc
H(24) H -0.4592 -0.1055 -0.5115 0.0507 Uiso 1.00 calc
H(25) H -0.3638 -0.1801 -0.4371 0.0507 Uiso 1.00 calc
H(26) H -0.6873 -0.0782 -0.7071 0.0576 Uiso 1.00 calc
H(27) H -0.7603 -0.2109 -0.7678 0.0576 Uiso 1.00 calc
H(28) H -0.6688 -0.2642 -0.6812 0.0576 Uiso 1.00 calc
H(29) H -0.1812 -0.0355 -0.3833 0.0449 Uiso 1.00 calc
H(30) H -0.1316 0.2308 -0.4091 0.0651 Uiso 1.00 calc
H(31) H -0.1394 0.1903 -0.5188 0.0651 Uiso 1.00 calc
H(32) H -0.2385 0.1959 -0.4808 0.0651 Uiso 1.00 calc
H(33) H -0.0359 -0.1834 -0.3988 0.0585 Uiso 1.00 calc
H(34) H -0.0129 -0.0463 -0.4676 0.0585 Uiso 1.00 calc
H(35) H 0.0302 0.1336 -0.3408 0.0653 Uiso 1.00 calc
H(36) H -0.0035 0.0087 -0.2711 0.0653 Uiso 1.00 calc
H(37) H -0.6064 -0.3756 -1.1338 0.0536 Uiso 1.00 calc
H(38) H -0.4100 -0.6030 -0.8114 0.0442 Uiso 1.00 calc
H(39) H -0.2740 0.1620 -0.7327 0.0853 Uiso 1.00 calc
H(40) H 0.2818 0.0421 -0.2309 0.0853 Uiso 1.00 calc
H(41) H 0.0745 -0.0546 -0.8781 0.0745 Uiso 1.00 calc
H(42) H -0.2644 -0.2154 -1.0295 0.0705 Uiso 1.00 calc
H(43) H -0.2202 -0.1346 -0.8648 0.0748 Uiso 1.00 calc
H(44) H 0.0148 -0.0958 -0.7109 0.0947 Uiso 1.00 calc
H(45) H -0.0182 0.0829 -0.7456 0.0947 Uiso 1.00 calc
H(46) H -0.0982 -0.0389 -0.7222 0.0947 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 0.018 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)
;
Cl Cl 0.364 0.702
;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) 116.0(3) 1_555 1_555 yes
C(1) C(2) C(3) 109.9(4) 1_555 1_555 yes
O(1) C(3) C(2) 108.8(4) 1_555 1_555 yes
O(1) C(3) C(4) 109.7(4) 1_555 1_555 yes
C(2) C(3) C(4) 109.1(3) 1_555 1_555 yes
C(3) C(4) C(5) 112.7(4) 1_555 1_555 yes
C(4) C(5) C(6) 111.4(4) 1_555 1_555 yes
C(4) C(5) C(10) 112.7(3) 1_555 1_555 yes
C(6) C(5) C(10) 112.4(3) 1_555 1_555 yes
C(5) C(6) C(7) 114.6(4) 1_555 1_555 yes
O(2) C(7) C(6) 112.2(4) 1_555 1_555 yes
O(2) C(7) C(8) 108.0(3) 1_555 1_555 yes
C(6) C(7) C(8) 111.1(4) 1_555 1_555 yes
C(7) C(8) C(9) 112.0(3) 1_555 1_555 yes
C(7) C(8) C(14) 110.8(3) 1_555 1_555 yes
C(9) C(8) C(14) 110.3(3) 1_555 1_555 yes
C(8) C(9) C(10) 112.2(3) 1_555 1_555 yes
C(8) C(9) C(11) 109.8(3) 1_555 1_555 yes
C(10) C(9) C(11) 113.6(3) 1_555 1_555 yes
C(1) C(10) C(5) 107.7(3) 1_555 1_555 yes
C(1) C(10) C(9) 113.5(4) 1_555 1_555 yes
C(1) C(10) C(19) 106.2(4) 1_555 1_555 yes
C(5) C(10) C(9) 108.9(3) 1_555 1_555 yes
C(5) C(10) C(19) 109.1(4) 1_555 1_555 yes
C(9) C(10) C(19) 111.2(3) 1_555 1_555 yes
C(9) C(11) C(12) 114.7(3) 1_555 1_555 yes
O(3) C(12) C(11) 107.5(3) 1_555 1_555 yes
O(3) C(12) C(13) 111.5(3) 1_555 1_555 yes
C(11) C(12) C(13) 111.9(4) 1_555 1_555 yes
C(12) C(13) C(14) 107.2(3) 1_555 1_555 yes
C(12) C(13) C(17) 119.5(3) 1_555 1_555 yes
C(12) C(13) C(18) 108.1(3) 1_555 1_555 yes
C(14) C(13) C(17) 100.0(3) 1_555 1_555 yes
C(14) C(13) C(18) 112.5(4) 1_555 1_555 yes
C(17) C(13) C(18) 109.3(3) 1_555 1_555 yes
C(8) C(14) C(13) 115.9(3) 1_555 1_555 yes
C(8) C(14) C(15) 117.3(4) 1_555 1_555 yes
C(13) C(14) C(15) 104.4(3) 1_555 1_555 yes
C(14) C(15) C(16) 103.6(4) 1_555 1_555 yes
C(15) C(16) C(17) 107.3(3) 1_555 1_555 yes
C(13) C(17) C(16) 103.0(3) 1_555 1_555 yes
C(13) C(17) C(20) 121.7(4) 1_555 1_555 yes
C(16) C(17) C(20) 111.3(3) 1_555 1_555 yes
C(17) C(20) C(21) 113.8(4) 1_555 1_555 yes
C(17) C(20) C(22) 107.5(4) 1_555 1_555 yes
C(21) C(20) C(22) 111.6(4) 1_555 1_555 yes
C(20) C(22) C(23) 114.8(4) 1_555 1_555 yes
C(22) C(23) C(24) 112.7(4) 1_555 1_555 yes
O(4) C(24) O(5) 123.5(5) 1_555 1_555 yes
O(4) C(24) C(23) 125.2(5) 1_555 1_555 yes
O(5) C(24) C(23) 111.3(4) 1_555 1_555 yes
C(26) C(25) C(30) 118.5(6) 1_555 1_555 yes
C(26) C(25) C(31) 120.3(7) 1_555 1_555 yes
C(30) C(25) C(31) 121.1(6) 1_555 1_555 yes
C(25) C(26) C(27) 120.8(6) 1_555 1_555 yes
Cl(1) C(27) C(26) 118.6(4) 1_555 1_555 yes
Cl(1) C(27) C(28) 121.8(5) 1_555 1_555 yes
C(26) C(27) C(28) 119.5(6) 1_555 1_555 yes
Cl(2) C(28) C(27) 120.4(5) 1_555 1_555 yes
Cl(2) C(28) C(29) 119.1(4) 1_555 1_555 yes
C(27) C(28) C(29) 120.5(6) 1_555 1_555 yes
C(28) C(29) C(30) 120.0(6) 1_555 1_555 yes
C(25) C(30) C(29) 120.7(5) 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
Cl(1) C(27) 1.717(6) yes
Cl(2) C(28) 1.736(6) yes
O(1) C(3) 1.442(5) yes
O(2) C(7) 1.432(5) yes
O(3) C(12) 1.446(5) yes
O(4) C(24) 1.194(7) yes
O(5) C(24) 1.322(6) yes
C(1) C(2) 1.538(6) yes
C(1) C(10) 1.533(6) yes
C(2) C(3) 1.513(7) yes
C(3) C(4) 1.508(6) yes
C(4) C(5) 1.536(6) yes
C(5) C(6) 1.534(6) yes
C(5) C(10) 1.561(6) yes
C(6) C(7) 1.519(6) yes
C(7) C(8) 1.534(6) yes
C(8) C(9) 1.536(5) yes
C(8) C(14) 1.511(5) yes
C(9) C(10) 1.556(5) yes
C(9) C(11) 1.552(6) yes
C(10) C(19) 1.543(5) yes
C(11) C(12) 1.530(6) yes
C(12) C(13) 1.551(6) yes
C(13) C(14) 1.535(5) yes
C(13) C(17) 1.557(5) yes
C(13) C(18) 1.551(5) yes
C(14) C(15) 1.531(5) yes
C(15) C(16) 1.534(7) yes
C(16) C(17) 1.562(7) yes
C(17) C(20) 1.522(6) yes
C(20) C(21) 1.527(8) yes
C(20) C(22) 1.550(7) yes
C(22) C(23) 1.505(7) yes
C(23) C(24) 1.515(6) yes
C(25) C(26) 1.390(9) yes
C(25) C(30) 1.40(1) yes
C(25) C(31) 1.507(10) yes
C(26) C(27) 1.398(9) yes
C(27) C(28) 1.387(7) yes
C(28) C(29) 1.373(8) yes
C(29) C(30) 1.39(1) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(24) 3.500(5) 1_554
O(1) O(2) 2.701(4) 2_453
O(1) O(3) 2.958(5) 2_443
O(2) O(5) 2.693(5) 2_544
O(2) C(24) 3.517(6) 2_544
O(2) C(2) 3.528(5) 2_443
O(2) O(4) 3.554(5) 2_544
O(3) O(4) 2.964(5) 2_554
O(4) C(21) 3.386(8) 2_544
O(4) C(31) 3.426(9) 2_544
O(5) C(30) 3.303(7) 2_554
O(5) C(14) 3.305(5) 2_554
O(5) C(15) 3.452(7) 2_554
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
Cl(1) C(27) C(26) C(25) -179.9(5) 1_555 1_555 1_555 1_555 yes
Cl(1) C(27) C(28) Cl(2) -2.9(8) 1_555 1_555 1_555 1_555 yes
Cl(1) C(27) C(28) C(29) 178.4(5) 1_555 1_555 1_555 1_555 yes
Cl(2) C(28) C(27) C(26) 177.7(5) 1_555 1_555 1_555 1_555 yes
Cl(2) C(28) C(29) C(30) -176.8(5) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(2) C(1) -177.1(3) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(4) C(5) 178.4(3) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(6) C(5) -70.2(5) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(9) 70.7(4) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(14) -53.0(4) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(11) C(9) 68.8(5) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(14) -67.7(4) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(17) 44.9(5) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(18) 170.8(3) 1_555 1_555 1_555 1_555 yes
O(4) C(24) C(23) C(22) -26.0(9) 1_555 1_555 1_555 1_555 yes
O(5) C(24) C(23) C(22) 155.1(5) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -57.4(5) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(4) 49.3(4) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(6) 176.1(3) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -175.7(3) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(11) 59.0(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(5) -50.9(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 69.8(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(19) -167.7(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 59.3(5) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 56.6(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 176.3(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(10) -56.4(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 75.6(5) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(9) -74.3(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(19) 164.1(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 50.9(5) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(8) -55.7(4) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(11) 179.0(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(9) 52.6(4) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(19) -69.0(4) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -52.8(4) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(14) -176.5(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(10) -52.0(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 57.0(4) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(11) -175.6(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(13) -177.2(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(15) -53.0(5) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(19) 64.6(5) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(11) C(12) 52.1(5) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(12) -57.2(4) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(17) 177.4(3) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(18) 61.5(4) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(15) C(16) -164.6(4) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(13) 58.2(4) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(15) -177.7(3) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(13) -53.9(5) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(14) -179.1(3) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(11) C(12) 178.7(4) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(8) C(14) -51.7(4) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(10) C(19) -60.7(5) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 52.7(4) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(17) 165.3(3) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(18) -68.8(4) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 172.1(4) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(16) -156.3(4) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(20) 78.2(5) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -34.8(4) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(16) C(15) 19.6(5) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(21) -55.4(6) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(22) -179.5(4) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(16) -39.9(4) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(20) -165.4(4) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 8.8(5) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(17) 46.8(4) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) -69.1(4) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(20) 151.6(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(13) C(18) 78.5(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(21) -177.0(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(20) C(22) 58.8(5) 1_555 1_555 1_555 1_555 yes
C(17) C(20) C(22) C(23) -173.8(5) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(17) C(20) -47.1(5) 1_555 1_555 1_555 1_555 yes
C(20) C(22) C(23) C(24) 174.2(5) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(22) C(23) 60.8(6) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) 0(1) 1_555 1_555 1_555 1_555 yes
C(25) C(30) C(29) C(28) -1.4(10) 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) 0.0(9) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -0.9(10) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(30) 1.0(10) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(31) -175.8(7) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) 1.9(9) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(25) C(31) 176.7(6) 1_555 1_555 1_555 1_555 yes
