#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216026.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_7216026
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 11:14:55 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 111.618(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.083(2)
_cell_length_b                   8.1351(5)
_cell_length_c                   16.265(1)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      6.2
_cell_volume                     1486.3(3)
_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 0.9526
_diffrn_measured_fraction_theta_max 0.9526
_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  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5496
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_Flack   0.4(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.986
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2797
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.07000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                2298
_reflns_number_total             2797
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             7203347
_cod_data_source_file            b602862d.cif
_cod_data_source_block           2_4-Dichlorotoluene
_cod_original_formula_sum        'C31 H46 Cl2 O5 '
_cod_database_code               7216026
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 -0.7262(4) -0.700(2) -0.8982(3) 0.185(2) Uani 1.00 d
Cl(2) Cl -0.6016(5) -0.503(2) -1.1638(2) 0.193(2) Uani 1.00 d
O(1) O -0.3874(3) -0.449(1) -0.4021(2) 0.0482(9) Uani 1.00 d
O(2) O -0.7467(3) -0.218(1) -0.6171(2) 0.0401(8) Uani 1.00 d
O(3) O -0.8036(3) -0.748(1) -0.7120(2) 0.0487(9) Uani 1.00 d
O(4) O -1.2020(5) -0.529(2) -1.1796(2) 0.081(1) Uani 1.00 d
O(5) O -1.2739(4) -0.775(2) -1.2249(2) 0.057(1) Uani 1.00 d
C(1) C -0.6682(4) -0.655(2) -0.4046(3) 0.0397(10) Uani 1.00 d
C(2) C -0.5477(4) -0.636(2) -0.4156(3) 0.040(1) Uani 1.00 d
C(3) C -0.4962(4) -0.467(2) -0.3846(3) 0.0400(9) Uani 1.00 d
C(4) C -0.5838(4) -0.338(2) -0.4351(3) 0.039(1) Uani 1.00 d
C(5) C -0.7065(4) -0.352(2) -0.4288(2) 0.0354(9) Uani 1.00 d
C(6) C -0.7896(4) -0.214(2) -0.4809(3) 0.041(1) Uani 1.00 d
C(7) C -0.8390(4) -0.241(2) -0.5806(3) 0.0359(9) Uani 1.00 d
C(8) C -0.8927(4) -0.410(2) -0.6058(2) 0.0325(9) Uani 1.00 d
C(9) C -0.8078(4) -0.548(2) -0.5568(2) 0.0314(9) Uani 1.00 d
C(10) C -0.7619(4) -0.526(2) -0.4541(2) 0.0346(9) Uani 1.00 d
C(11) C -0.8643(4) -0.718(2) -0.5888(2) 0.0362(10) Uani 1.00 d
C(12) C -0.9082(4) -0.744(1) -0.6893(2) 0.039(1) Uani 1.00 d
C(13) C -0.9941(4) -0.604(2) -0.7386(2) 0.0333(9) Uani 1.00 d
C(14) C -0.9329(4) -0.438(2) -0.7055(2) 0.0327(9) Uani 1.00 d
C(15) C -1.0141(4) -0.310(2) -0.7658(3) 0.043(1) Uani 1.00 d
C(16) C -1.0624(5) -0.397(2) -0.8552(3) 0.047(1) Uani 1.00 d
C(17) C -1.0216(4) -0.579(2) -0.8388(2) 0.0371(9) Uani 1.00 d
C(18) C -1.1115(4) -0.626(1) -0.7213(3) 0.043(1) Uani 1.00 d
C(19) C -0.8665(4) -0.546(2) -0.4207(3) 0.045(1) Uani 1.00 d
C(20) C -1.1111(4) -0.698(2) -0.9074(3) 0.041(1) Uani 1.00 d
C(21) C -1.0741(7) -0.875(2) -0.8903(3) 0.072(2) Uani 1.00 d
C(22) C -1.1229(5) -0.643(2) -0.9995(3) 0.052(1) Uani 1.00 d
C(23) C -1.2230(5) -0.724(2) -1.0745(3) 0.061(2) Uani 1.00 d
C(24) C -1.2330(4) -0.664(2) -1.1640(3) 0.047(1) Uani 1.00 d
C(25) C -0.5206(10) -0.548(2) -0.8743(5) 0.099(2) Uani 1.00 d
C(26) C -0.623(1) -0.610(2) -0.9289(6) 0.115(3) Uani 1.00 d
C(27) C -0.6525(9) -0.596(2) -1.0243(6) 0.101(3) Uani 1.00 d
C(28) C -0.571(1) -0.531(2) -1.0510(5) 0.100(2) Uani 1.00 d
C(29) C -0.469(1) -0.476(2) -0.9951(8) 0.135(4) Uani 1.00 d
C(30) C -0.444(1) -0.481(2) -0.9034(7) 0.130(4) Uani 1.00 d
C(31) C -0.494(2) -0.559(3) -0.7737(6) 0.208(7) Uani 1.00 d
H(1) H -0.6991 -0.7628 -0.4248 0.0458 Uiso 1.00 calc
H(2) H -0.6546 -0.6482 -0.3429 0.0458 Uiso 1.00 calc
H(3) H -0.4933 -0.7191 -0.3815 0.0478 Uiso 1.00 calc
H(4) H -0.5585 -0.6510 -0.4763 0.0478 Uiso 1.00 calc
H(5) H -0.4805 -0.4567 -0.3230 0.0458 Uiso 1.00 calc
H(6) H -0.5523 -0.2330 -0.4119 0.0474 Uiso 1.00 calc
H(7) H -0.5937 -0.3441 -0.4953 0.0474 Uiso 1.00 calc
H(8) H -0.6944 -0.3374 -0.3681 0.0411 Uiso 1.00 calc
H(9) H -0.8554 -0.2069 -0.4615 0.0489 Uiso 1.00 calc
H(10) H -0.7479 -0.1131 -0.4691 0.0489 Uiso 1.00 calc
H(11) H -0.9007 -0.1621 -0.6065 0.0421 Uiso 1.00 calc
H(12) H -0.9624 -0.4172 -0.5905 0.0362 Uiso 1.00 calc
H(13) H -0.7406 -0.5416 -0.5734 0.0368 Uiso 1.00 calc
H(14) H -0.8070 -0.8005 -0.5609 0.0450 Uiso 1.00 calc
H(15) H -0.9308 -0.7307 -0.5710 0.0450 Uiso 1.00 calc
H(16) H -0.9484 -0.8450 -0.7044 0.0459 Uiso 1.00 calc
H(17) H -0.8616 -0.4389 -0.7183 0.0383 Uiso 1.00 calc
H(18) H -1.0760 -0.2806 -0.7465 0.0520 Uiso 1.00 calc
H(19) H -0.9705 -0.2151 -0.7698 0.0520 Uiso 1.00 calc
H(20) H -1.1476 -0.3936 -0.8779 0.0566 Uiso 1.00 calc
H(21) H -1.0336 -0.3485 -0.8955 0.0566 Uiso 1.00 calc
H(22) H -0.9476 -0.5868 -0.8470 0.0443 Uiso 1.00 calc
H(23) H -1.0962 -0.6187 -0.6599 0.0503 Uiso 1.00 calc
H(24) H -1.1669 -0.5413 -0.7515 0.0503 Uiso 1.00 calc
H(25) H -1.1464 -0.7298 -0.7430 0.0503 Uiso 1.00 calc
H(26) H -0.8389 -0.5277 -0.3591 0.0529 Uiso 1.00 calc
H(27) H -0.9276 -0.4686 -0.4503 0.0529 Uiso 1.00 calc
H(28) H -0.8989 -0.6543 -0.4336 0.0529 Uiso 1.00 calc
H(29) H -1.1868 -0.6849 -0.9020 0.0491 Uiso 1.00 calc
H(30) H -1.0696 -0.9074 -0.8325 0.0881 Uiso 1.00 calc
H(31) H -1.1316 -0.9442 -0.9327 0.0881 Uiso 1.00 calc
H(32) H -0.9988 -0.8919 -0.8947 0.0881 Uiso 1.00 calc
H(33) H -1.1368 -0.5264 -1.0040 0.0621 Uiso 1.00 calc
H(34) H -1.0496 -0.6642 -1.0068 0.0621 Uiso 1.00 calc
H(35) H -1.2087 -0.8415 -1.0717 0.0778 Uiso 1.00 calc
H(36) H -1.2967 -0.7062 -1.0672 0.0778 Uiso 1.00 calc
H(37) H -0.3467 -0.3772 -0.3657 0.0948 Uiso 1.00 calc
H(38) H -0.7143 -0.0824 -0.6241 0.0948 Uiso 1.00 calc
H(39) H -0.8229 -0.8313 -0.7566 0.0948 Uiso 1.00 calc
H(40) H -1.2761 -0.7631 -1.2791 0.0948 Uiso 1.00 calc
H(41) H -0.7232 -0.6398 -1.0636 0.1177 Uiso 1.00 calc
H(42) H -0.4160 -0.4271 -1.0197 0.1592 Uiso 1.00 calc
H(43) H -0.3647 -0.4489 -0.8627 0.1441 Uiso 1.00 calc
H(44) H -0.4912 -0.6756 -0.7565 0.2446 Uiso 1.00 calc
H(45) H -0.4201 -0.5121 -0.7390 0.2446 Uiso 1.00 calc
H(46) H -0.5559 -0.5099 -0.7588 0.2446 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) 114.6(5) 1_555 1_555 yes
C(1) C(2) C(3) 110.0(5) 1_555 1_555 yes
O(1) C(3) C(2) 108.2(5) 1_555 1_555 yes
O(1) C(3) C(4) 109.3(5) 1_555 1_555 yes
C(2) C(3) C(4) 109.4(5) 1_555 1_555 yes
C(3) C(4) C(5) 114.4(5) 1_555 1_555 yes
C(4) C(5) C(6) 110.9(5) 1_555 1_555 yes
C(4) C(5) C(10) 112.8(5) 1_555 1_555 yes
C(6) C(5) C(10) 113.0(5) 1_555 1_555 yes
C(5) C(6) C(7) 113.7(5) 1_555 1_555 yes
O(2) C(7) C(6) 110.9(5) 1_555 1_555 yes
O(2) C(7) C(8) 108.7(5) 1_555 1_555 yes
C(6) C(7) C(8) 112.3(5) 1_555 1_555 yes
C(7) C(8) C(9) 113.0(4) 1_555 1_555 yes
C(7) C(8) C(14) 111.0(5) 1_555 1_555 yes
C(9) C(8) C(14) 109.4(5) 1_555 1_555 yes
C(8) C(9) C(10) 112.0(5) 1_555 1_555 yes
C(8) C(9) C(11) 110.7(4) 1_555 1_555 yes
C(10) C(9) C(11) 113.8(5) 1_555 1_555 yes
C(1) C(10) C(5) 108.7(5) 1_555 1_555 yes
C(1) C(10) C(9) 112.5(5) 1_555 1_555 yes
C(1) C(10) C(19) 106.3(5) 1_555 1_555 yes
C(5) C(10) C(9) 109.7(4) 1_555 1_555 yes
C(5) C(10) C(19) 109.3(5) 1_555 1_555 yes
C(9) C(10) C(19) 110.2(5) 1_555 1_555 yes
C(9) C(11) C(12) 114.8(5) 1_555 1_555 yes
O(3) C(12) C(11) 106.5(5) 1_555 1_555 yes
O(3) C(12) C(13) 111.7(5) 1_555 1_555 yes
C(11) C(12) C(13) 110.7(5) 1_555 1_555 yes
C(12) C(13) C(14) 108.7(4) 1_555 1_555 yes
C(12) C(13) C(17) 118.9(5) 1_555 1_555 yes
C(12) C(13) C(18) 107.8(5) 1_555 1_555 yes
C(14) C(13) C(17) 98.0(4) 1_555 1_555 yes
C(14) C(13) C(18) 112.9(5) 1_555 1_555 yes
C(17) C(13) C(18) 110.4(5) 1_555 1_555 yes
C(8) C(14) C(13) 115.0(5) 1_555 1_555 yes
C(8) C(14) C(15) 117.6(5) 1_555 1_555 yes
C(13) C(14) C(15) 105.2(5) 1_555 1_555 yes
C(14) C(15) C(16) 103.2(5) 1_555 1_555 yes
C(15) C(16) C(17) 107.1(5) 1_555 1_555 yes
C(13) C(17) C(16) 103.7(5) 1_555 1_555 yes
C(13) C(17) C(20) 119.5(5) 1_555 1_555 yes
C(16) C(17) C(20) 111.8(5) 1_555 1_555 yes
C(17) C(20) C(21) 112.2(5) 1_555 1_555 yes
C(17) C(20) C(22) 108.2(6) 1_555 1_555 yes
C(21) C(20) C(22) 112.1(6) 1_555 1_555 yes
C(20) C(22) C(23) 115.0(6) 1_555 1_555 yes
C(22) C(23) C(24) 113.0(7) 1_555 1_555 yes
O(4) C(24) O(5) 122.1(6) 1_555 1_555 yes
O(4) C(24) C(23) 125.3(7) 1_555 1_555 yes
O(5) C(24) C(23) 112.5(7) 1_555 1_555 yes
C(26) C(25) C(30) 121(1) 1_555 1_555 yes
C(26) C(25) C(31) 117(1) 1_555 1_555 yes
C(30) C(25) C(31) 120(1) 1_555 1_555 yes
Cl(1) C(26) C(25) 125(1) 1_555 1_555 yes
Cl(1) C(26) C(27) 115(1) 1_555 1_555 yes
C(25) C(26) C(27) 118(1) 1_555 1_555 yes
C(26) C(27) C(28) 117(1) 1_555 1_555 yes
Cl(2) C(28) C(27) 120(1) 1_555 1_555 yes
Cl(2) C(28) C(29) 117(1) 1_555 1_555 yes
C(27) C(28) C(29) 122(1) 1_555 1_555 yes
C(28) C(29) C(30) 120(1) 1_555 1_555 yes
C(25) C(30) C(29) 119(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
Cl(1) C(26) 1.67(2) yes
Cl(2) C(28) 1.75(1) yes
O(1) C(3) 1.452(8) yes
O(2) C(7) 1.456(7) yes
O(3) C(12) 1.442(8) yes
O(4) C(24) 1.22(1) yes
O(5) C(24) 1.299(9) yes
C(1) C(2) 1.539(9) yes
C(1) C(10) 1.536(9) yes
C(2) C(3) 1.521(10) yes
C(3) C(4) 1.502(9) yes
C(4) C(5) 1.528(9) yes
C(5) C(6) 1.539(9) yes
C(5) C(10) 1.553(9) yes
C(6) C(7) 1.523(8) yes
C(7) C(8) 1.511(9) yes
C(8) C(9) 1.536(8) yes
C(8) C(14) 1.530(7) yes
C(9) C(10) 1.564(6) yes
C(9) C(11) 1.540(9) yes
C(10) C(19) 1.558(8) yes
C(11) C(12) 1.536(7) yes
C(12) C(13) 1.546(9) yes
C(13) C(14) 1.544(9) yes
C(13) C(17) 1.553(7) yes
C(13) C(18) 1.555(9) yes
C(14) C(15) 1.512(9) yes
C(15) C(16) 1.526(9) yes
C(16) C(17) 1.55(1) yes
C(17) C(20) 1.565(9) yes
C(20) C(21) 1.51(1) yes
C(20) C(22) 1.519(9) yes
C(22) C(23) 1.518(9) yes
C(23) C(24) 1.499(9) yes
C(25) C(26) 1.33(2) yes
C(25) C(30) 1.30(2) yes
C(25) C(31) 1.55(2) yes
C(26) C(27) 1.46(2) yes
C(27) C(28) 1.32(2) yes
C(28) C(29) 1.31(2) yes
C(29) C(30) 1.41(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) O(4) 3.21(1) 2_343
Cl(1) O(3) 3.505(7) .
O(1) O(2) 2.671(7) 2_444
O(1) O(3) 2.878(7) 2_454
O(1) O(4) 3.545(8) 1_656
O(2) O(5) 2.712(6) 2_353
O(2) C(2) 3.462(8) 2_454
O(2) O(4) 3.490(7) 2_353
O(2) C(24) 3.505(7) 2_353
O(2) C(3) 3.570(8) 2_454
O(3) O(4) 2.900(8) 2_343
O(4) C(21) 3.34(1) 2_353
O(5) C(14) 3.369(8) 2_343
O(5) C(15) 3.550(9) 2_343
C(21) C(27) 3.56(2) 2_343
C(26) C(29) 3.55(2) 2_443
C(27) C(29) 3.39(2) 2_443
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(26) C(25) C(30) 179(1) 1_555 1_555 1_555 1_555 yes
Cl(1) C(26) C(25) C(31) 0(1) 1_555 1_555 1_555 1_555 yes
Cl(1) C(26) C(27) C(28) -177(1) 1_555 1_555 1_555 1_555 yes
Cl(2) C(28) C(27) C(26) -177(1) 1_555 1_555 1_555 1_555 yes
Cl(2) C(28) C(29) C(30) 174(1) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(2) C(1) -175.8(5) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(4) C(5) 174.8(5) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(6) C(5) -71.7(7) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(9) 70.8(5) 1_555 1_555 1_555 1_555 yes
O(2) C(7) C(8) C(14) -52.5(6) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(11) C(9) 67.7(7) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(14) -65.9(6) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(17) 44.9(7) 1_555 1_555 1_555 1_555 yes
O(3) C(12) C(13) C(18) 171.4(5) 1_555 1_555 1_555 1_555 yes
O(4) C(24) C(23) C(22) -27(1) 1_555 1_555 1_555 1_555 yes
O(5) C(24) C(23) C(22) 149.8(7) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -56.8(6) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(4) 48.3(6) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(5) C(6) 175.1(4) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -174.8(5) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(11) 58.7(6) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(5) -52.2(6) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 69.5(7) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(19) -169.7(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 56.4(6) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 57.8(6) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 178.9(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(10) -53.2(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 76.9(7) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(9) -75.1(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(10) C(19) 163.9(5) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 50.3(7) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(8) -53.6(6) 1_555 1_555 1_555 1_555 yes
C(5) C(10) C(9) C(11) 179.9(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(9) 51.7(6) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(10) C(19) -69.3(5) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -52.4(6) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(14) -175.7(5) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(10) -51.0(6) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 55.0(6) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(11) -176.8(4) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(13) -177.5(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(14) C(15) -52.6(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(19) 66.8(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(11) C(12) 53.8(6) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(12) -57.0(6) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(17) 178.7(5) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(13) C(18) 62.5(6) 1_555 1_555 1_555 1_555 yes
C(8) C(14) C(15) C(16) -165.0(5) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(13) 57.2(6) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(14) C(15) -178.0(5) 1_555 1_555 1_555 1_555 yes
C(9) C(11) C(12) C(13) -54.0(7) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(14) 179.2(5) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(11) C(12) -179.0(5) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(8) C(14) -52.6(6) 1_555 1_555 1_555 1_555 yes
C(11) C(9) C(10) C(19) -59.7(7) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 52.6(6) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(17) 163.4(5) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(18) -70.0(6) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 171.9(5) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(16) -157.2(5) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(17) C(20) 77.6(7) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -35.4(6) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(16) C(15) 20.9(6) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(21) -57.1(8) 1_555 1_555 1_555 1_555 yes
C(13) C(17) C(20) C(22) 178.8(6) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(16) -40.6(5) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(17) C(20) -165.8(5) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 8.4(7) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(17) 47.6(5) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) -68.6(6) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(20) 150.9(5) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(13) C(18) 77.6(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) 57.6(7) 1_555 1_555 1_555 1_555 yes
C(17) C(20) C(22) C(23) -169.3(7) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(17) C(20) -47.6(8) 1_555 1_555 1_555 1_555 yes
C(20) C(22) C(23) C(24) 178.7(7) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(22) C(23) 66.5(9) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) 4(1) 1_555 1_555 1_555 1_555 yes
C(25) C(30) C(29) C(28) 3(3) 1_555 1_555 1_555 1_555 yes
C(26) C(25) C(30) C(29) 0(2) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -1(2) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(30) -3(2) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(25) C(31) 177(1) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -1(3) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(25) C(31) 178(1) 1_555 1_555 1_555 1_555 yes
