#------------------------------------------------------------------------------
#$Date: 2024-07-20 04:58:13 +0300 (Sat, 20 Jul 2024) $
#$Revision: 293487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023202
loop_
_publ_author_name
'Tonga Lembe, Jordan'
'Mphahlele, Precious Mokgadi'
'Kamdem Kengne, Michael Hermann'
'Jiyane, Pangaman'
'Djuidje Fotsing, Marthe Carine'
'Ardene, Charmaine'
'Mmutlane, Edwin Mpho'
'Ndinteh, Derek Tantoh'
_publ_section_title
;
Crystal structure of Staudtienic acid, a diterpenoid from Staudtia
kamerunensis Warb. (Myristicaceae)
;
_journal_coeditor_code DJ2072
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005000
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration unk
_chemical_formula_iupac 'C20 H26 O2'
_chemical_formula_moiety 'C20 H26 O2'
_chemical_formula_sum 'C20 H26 O2'
_chemical_formula_weight 298.41
_chemical_name_common
;
Staudtienic acid
;
_chemical_name_systematic
'(1S,4aS,10aR)-1,4a-Dimethyl-7-(prop-2-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid'
_space_group_crystal_system orthorhombic
_space_group_IT_number 18
_space_group_name_Hall 'P 2 2ab'
_space_group_name_H-M_alt 'P 21 21 2'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.396(3)
_cell_length_b 20.248(4)
_cell_length_c 8.9338(16)
_cell_measurement_reflns_used 2900
_cell_measurement_temperature 99.98
_cell_measurement_theta_max 21.428
_cell_measurement_theta_min 2.296
_cell_volume 3327.7(10)
_computing_cell_refinement
;
SAINT v8.34A (Bruker, 2014)
;
_computing_data_collection
;
APEX2 v2014.11-0 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT v8.34A (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 99.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0867
_diffrn_reflns_av_unetI/netI 0.0834
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 30395
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 28.319
_diffrn_reflns_theta_min 2.280
_diffrn_source_current 50.0
_diffrn_source_power 1.5
_diffrn_source_voltage 30.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.075
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6695
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.191
_exptl_crystal_description rod
_exptl_crystal_F_000 1296
_exptl_crystal_size_max 0.752
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.354
_refine_diff_density_min -0.248
_refine_ls_abs_structure_details
;
Flack x determined using 1758 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -1.0(9)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.017
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 420
_refine_ls_number_reflns 8260
_refine_ls_number_restraints 20
_refine_ls_restrained_S_all 1.019
_refine_ls_R_factor_all 0.1048
_refine_ls_R_factor_gt 0.0552
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1137
_refine_ls_wR_factor_ref 0.1338
_reflns_number_gt 5374
_reflns_number_total 8260
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2072.cif
_cod_data_source_block I
_cod_original_cell_volume 3327.8(10)
_cod_database_code 2023202
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.946
_shelx_estimated_absorpt_t_max 0.996
_shelx_hkl_file
;
0 0 1 3.90 0.50
0 0 1 4.80 0.50
0 0 2 101.99 3.70
0 0 2 101.79 3.80
0 0 -3 31.80 1.40
0 0 3 29.50 1.90
0 0 3 29.50 1.90
0 0 4 346.07 11.70
0 0 -4 344.47 11.20
0 0 4 350.46 11.60
0 0 5 43.80 2.60
0 0 5 41.50 2.80
0 0 -5 44.70 2.10
0 0 6 41.60 3.10
0 0 6 43.40 3.00
0 0 -6 42.70 2.30
0 0 -7 9.10 1.40
0 0 7 12.20 2.00
0 0 8 2.60 1.80
0 0 -8 4.40 2.20
0 0 -8 -1.40 1.30
0 0 9 10.40 2.40
0 0 -9 13.60 2.00
0 0 -9 10.80 2.60
0 0 10 1.30 2.20
0 0 -10 1.00 2.30
0 0 -11 18.20 3.50
0 0 11 13.50 3.00
0 -1 0 -0.20 0.10
0 -1 0 -0.40 0.10
0 1 0 -0.20 0.10
0 -1 -1 12.50 0.80
0 1 -1 11.20 0.80
0 1 1 13.70 0.80
0 1 1 12.30 0.70
0 -1 -1 12.50 0.60
0 1 1 12.80 0.60
0 -1 1 12.20 0.90
0 -1 1 13.00 0.80
0 1 -2 447.76 14.50
0 1 2 448.86 14.60
0 1 2 454.75 14.50
0 -1 2 463.65 14.70
0 -1 2 468.05 14.40
0 -1 3 547.75 17.70
0 1 -3 553.14 17.50
0 1 3 537.55 17.70
0 1 3 560.54 17.60
0 1 4 46.10 2.70
0 1 4 45.10 2.50
0 1 -4 48.10 2.20
0 -1 4 45.00 2.60
0 1 5 72.49 3.70
0 -1 -5 80.29 2.90
0 1 5 74.29 3.50
0 1 -5 72.59 3.20
0 -1 5 77.89 3.60
0 1 6 26.70 2.40
0 -1 -6 30.60 1.80
0 1 6 35.70 2.60
0 -1 6 31.70 2.60
0 1 -6 29.00 2.10
0 -1 7 0.90 1.50
0 1 7 -0.50 1.80
0 1 -7 0.40 1.80
0 -1 -7 1.10 1.00
0 1 -7 0.70 1.20
0 1 7 1.80 1.60
0 1 8 48.20 3.50
0 -1 -8 39.10 2.70
0 1 -8 45.20 3.00
0 1 -8 39.20 3.70
0 -1 8 36.70 3.30
0 -1 -9 6.30 1.60
0 -1 -9 2.90 2.30
0 1 -9 3.30 2.40
0 -1 9 3.70 2.20
0 1 9 5.30 2.10
0 1 -10 -1.50 2.20
0 -1 -10 -0.90 2.20
0 1 10 1.00 2.10
0 -1 10 -1.70 2.10
0 -1 -10 2.10 1.70
0 1 -11 13.90 3.30
0 -1 -11 11.10 3.00
0 1 11 6.20 2.60
0 -1 11 4.70 2.60
0 2 0 112.49 3.70
0 2 -1 59.89 2.50
0 2 1 64.89 2.20
0 -2 1 66.29 2.50
0 -2 1 66.99 2.40
0 -2 -1 65.69 2.30
0 2 -2 15.70 1.50
0 2 2 20.00 1.30
0 -2 2 21.20 1.50
0 -2 2 19.50 1.40
0 -2 -2 19.20 1.00
0 2 2 15.70 1.20
0 -2 3 0.40 1.10
0 2 -3 -0.40 0.80
0 2 3 -1.30 0.90
0 2 3 1.50 0.90
0 -2 3 -0.20 0.70
0 2 -4 1.30 1.00
0 2 4 2.40 1.20
0 2 4 1.20 1.10
0 -2 4 2.70 1.30
0 2 5 360.56 12.10
0 2 5 352.96 11.90
0 -2 5 358.56 12.10
0 2 -5 344.17 11.80
0 -2 -6 -0.30 0.80
0 2 -6 -0.30 1.60
0 2 6 -0.30 1.30
0 -2 6 2.00 1.40
0 2 6 -0.10 1.60
0 2 -6 -0.50 1.10
0 2 7 58.19 4.00
0 -2 7 62.69 4.00
0 2 -7 61.79 4.10
0 -2 -7 64.69 2.90
0 2 7 67.19 3.60
0 2 8 0.80 1.80
0 2 -8 4.60 2.20
0 -2 8 0.40 2.00
0 -2 -8 3.10 1.30
0 2 8 3.10 2.10
0 -2 9 -1.10 2.10
0 2 9 -1.10 1.70
0 -2 -9 -0.40 1.90
0 -2 -9 -1.40 1.30
0 2 -9 -0.20 2.20
0 -2 -10 2.60 2.30
0 -2 10 4.50 2.50
0 2 10 8.20 2.40
0 2 -10 7.20 2.80
0 -2 -10 10.90 1.90
0 -2 11 -0.60 2.50
0 2 -11 1.50 2.80
0 2 11 0.50 2.40
0 -2 -11 5.40 2.80
0 3 0 -0.70 0.60
0 -3 0 0.00 0.60
0 3 1 30.40 1.50
0 -3 1 31.40 1.80
0 -3 -1 33.40 1.70
0 3 -1 33.20 1.90
0 3 1 33.10 1.60
0 -3 1 32.10 1.80
0 3 2 551.54 17.40
0 -3 -2 558.64 17.40
0 3 2 546.65 17.60
0 -3 2 547.35 17.70
0 3 -2 541.35 17.70
0 -3 2 553.94 17.60
0 -3 3 8.90 1.10
0 -3 3 8.00 1.40
0 3 -3 7.00 1.40
0 3 3 9.50 1.00
0 3 3 7.90 1.30
0 3 4 241.08 8.10
0 3 -4 228.28 8.50
0 3 4 231.78 8.30
0 -3 4 245.58 8.40
0 3 -5 49.70 3.20
0 -3 5 45.80 3.00
0 3 5 42.40 2.90
0 3 5 47.80 2.60
0 3 -6 27.90 2.80
0 -3 6 30.90 2.70
0 3 6 29.10 2.60
0 3 6 31.10 2.30
0 -3 7 132.49 6.20
0 3 -7 137.19 6.40
0 3 7 141.99 6.20
0 -3 -7 143.39 5.00
0 3 7 131.59 5.60
0 -3 -8 6.10 1.30
0 3 -8 6.80 2.40
0 3 8 4.50 2.20
0 3 8 4.60 1.80
0 -3 8 7.20 2.20
0 3 -9 10.20 2.80
0 3 9 9.70 2.70
0 -3 9 15.10 2.80
0 3 9 11.60 2.20
0 -3 -9 12.70 1.70
0 3 10 1.50 2.00
0 -3 -10 0.40 1.50
0 3 -10 -2.10 2.50
0 -3 10 -1.20 2.20
0 -3 -10 0.70 2.20
0 -3 -11 1.30 2.30
0 -3 -11 -1.90 1.60
0 3 -11 0.50 2.70
0 -3 11 -0.30 2.40
0 4 0 464.95 14.40
0 -4 0 434.86 14.50
0 4 1 49.80 2.10
0 4 -1 52.39 2.50
0 -4 1 56.79 2.50
0 4 1 52.39 2.30
0 -4 -1 55.49 2.50
0 -4 1 50.79 2.50
0 4 2 175.88 5.70
0 -4 2 173.98 6.20
0 -4 -2 174.68 5.90
0 4 2 174.28 6.10
0 -4 2 175.48 6.10
0 4 -2 172.88 6.30
0 4 -3 48.80 2.90
0 -4 3 50.99 2.90
0 4 3 50.19 2.20
0 4 3 52.69 2.60
0 -4 3 51.39 2.60
0 -4 -3 54.29 2.20
0 4 4 35.00 2.10
0 4 -4 33.90 2.60
0 -4 4 33.90 2.20
0 -4 4 32.80 2.50
0 4 4 35.50 2.50
0 4 5 52.29 3.10
0 -4 5 51.29 3.20
0 4 -5 47.30 3.20
0 4 5 56.19 2.80
0 4 6 21.90 2.40
0 4 6 21.40 1.90
0 -4 6 20.80 2.40
0 4 -6 17.10 2.40
0 4 -7 138.39 6.40
0 4 7 133.69 6.10
0 -4 7 133.49 6.10
0 4 7 132.89 5.50
0 4 8 22.20 3.00
0 -4 -8 23.70 1.80
0 4 8 21.00 2.40
0 4 -8 21.60 3.20
0 -4 8 25.90 3.10
0 4 -9 23.90 3.40
0 4 9 25.40 2.80
0 -4 9 20.80 3.10
0 4 9 25.10 3.30
0 -4 -9 24.90 2.10
0 4 10 -0.90 2.50
0 4 10 1.60 2.00
0 -4 -10 -0.70 2.10
0 -4 10 4.60 2.60
0 -4 -10 -0.40 1.40
0 4 -10 -0.50 2.50
0 -4 11 9.50 3.10
0 -4 -11 11.30 2.80
0 -4 -11 10.40 2.00
0 4 -11 11.40 3.40
0 -5 0 -1.60 1.00
0 5 0 1.90 1.00
0 -5 -1 82.09 3.40
0 5 1 85.19 3.30
0 5 -1 79.99 3.40
0 5 1 81.59 3.10
0 -5 1 84.29 3.40
0 -5 1 85.79 3.60
0 -5 2 7.70 1.30
0 -5 2 10.10 1.50
0 -5 -2 9.30 1.20
0 5 2 7.90 1.10
0 5 -2 9.40 1.40
0 5 2 11.90 0.90
0 5 -3 24.30 2.20
0 -5 3 26.10 2.10
0 5 3 27.00 1.50
0 -5 3 29.00 2.20
0 -5 -3 26.20 1.70
0 5 3 29.50 2.10
0 -5 4 21.00 1.80
0 5 -4 21.70 2.30
0 -5 4 20.40 2.10
0 5 4 19.50 1.50
0 5 4 18.00 1.70
0 5 5 157.28 6.20
0 -5 5 162.18 6.40
0 5 -5 154.08 6.50
0 5 5 153.48 5.70
0 5 6 5.30 1.70
0 5 6 4.90 1.30
0 5 -6 7.00 2.10
0 -5 6 6.50 1.90
0 -5 7 64.69 4.20
0 5 7 58.29 4.00
0 5 7 60.49 3.40
0 5 -7 66.99 4.50
0 5 -8 -0.40 2.10
0 -5 8 3.70 2.20
0 5 8 4.30 2.10
0 5 8 0.70 1.60
0 5 9 7.10 2.60
0 5 -9 6.30 2.70
0 -5 -9 7.90 1.50
0 -5 9 8.40 2.50
0 5 9 5.50 1.90
0 5 -10 1.40 2.80
0 -5 -10 2.80 1.50
0 5 10 1.90 2.50
0 -5 10 3.20 2.60
0 5 -11 3.70 2.90
0 -5 -11 4.80 1.80
0 -5 -11 3.30 2.50
0 -5 11 5.40 2.90
0 -6 0 609.94 20.20
0 6 0 641.44 20.00
0 -6 1 4.00 1.30
0 6 -1 6.20 1.30
0 -6 1 3.30 1.10
0 -6 -1 5.10 1.30
0 6 1 4.90 1.00
0 6 1 4.30 1.10
0 6 2 51.49 2.30
0 6 2 47.60 2.50
0 -6 -2 51.59 2.60
0 6 -2 48.50 2.80
0 -6 2 52.09 2.80
0 -6 2 52.29 2.80
0 -6 3 164.38 6.30
0 6 3 166.98 6.10
0 6 -3 169.88 6.40
0 6 3 162.88 5.60
0 -6 -3 165.88 5.90
0 -6 3 159.38 6.10
0 -6 -4 42.00 2.20
0 6 -4 37.20 2.80
0 -6 4 42.60 2.60
0 6 4 41.40 2.10
0 -6 4 41.80 3.00
0 6 4 39.30 2.60
0 6 5 4.50 1.10
0 6 -5 4.20 1.80
0 -6 5 -0.80 1.60
0 6 5 3.30 1.50
0 6 6 0.00 1.10
0 -6 6 -0.50 1.70
0 6 -6 3.80 2.10
0 6 6 3.20 1.70
0 6 7 2.70 1.40
0 6 7 1.20 1.80
0 6 -7 4.00 2.30
0 -6 7 3.20 2.00
0 6 -8 15.60 3.10
0 -6 8 14.90 2.90
0 6 8 23.20 3.00
0 6 8 22.70 2.30
0 6 -9 -1.60 2.30
0 -6 -9 0.30 1.20
0 6 9 1.90 1.70
0 -6 9 -3.00 2.10
0 6 9 2.10 2.30
0 6 10 16.30 3.10
0 -6 -10 12.70 1.80
0 -6 10 11.20 3.00
0 6 -10 11.60 3.10
0 -6 -11 2.00 2.40
0 -6 11 -1.40 2.50
0 6 -11 -0.40 2.90
0 6 11 -3.50 2.60
0 7 0 0.60 1.00
0 7 0 -1.20 1.00
0 -7 0 0.00 1.20
0 7 1 44.20 2.20
0 -7 -1 44.70 2.70
0 7 -1 47.90 2.60
0 -7 1 48.60 2.90
0 7 1 46.00 2.30
0 7 2 597.24 19.90
0 -7 2 624.14 20.00
0 7 -2 616.94 20.10
0 -7 -2 615.54 20.00
0 -7 2 612.94 20.10
0 7 2 628.54 19.70
0 7 3 65.39 3.20
0 7 -3 64.79 3.60
0 -7 -3 65.59 3.10
0 -7 3 61.89 3.50
0 7 3 69.69 2.60
0 -7 3 62.69 3.50
0 -7 -4 103.99 4.10
0 7 -4 100.59 4.80
0 7 4 107.19 4.50
0 7 4 103.89 3.90
0 -7 4 108.29 4.80
0 -7 4 101.99 4.50
0 -7 5 50.99 3.50
0 7 -5 46.50 3.60
0 -7 5 58.79 3.20
0 7 5 52.89 2.60
0 7 5 57.99 3.40
0 7 -6 31.80 3.20
0 -7 6 23.00 2.80
0 7 6 20.10 2.30
0 7 6 28.00 2.00
0 7 7 0.30 1.30
0 -7 7 4.70 2.20
0 7 -7 1.00 2.20
0 7 7 -1.30 1.60
0 -7 8 0.40 2.10
0 7 8 0.20 1.50
0 7 -8 -2.40 2.30
0 7 8 -2.30 1.90
0 7 9 14.90 2.90
0 7 -9 9.70 2.90
0 -7 9 1.70 2.40
0 7 -10 2.20 2.80
0 -7 10 -2.40 2.60
0 7 10 5.20 2.80
0 -7 -10 3.80 1.50
0 -7 -11 4.30 2.60
0 7 -11 0.20 3.00
0 7 11 0.10 2.80
0 -7 11 3.30 2.90
0 8 0 258.47 8.60
0 8 0 253.57 8.60
0 -8 0 238.28 8.90
0 8 1 0.60 1.00
0 8 -1 0.60 1.20
0 8 1 0.50 0.90
0 -8 -1 -0.40 1.40
0 -8 1 1.30 1.50
0 -8 2 255.87 9.10
0 8 2 256.17 8.60
0 8 2 255.77 8.90
0 8 -2 255.47 9.00
0 -8 2 257.17 9.00
0 -8 -2 248.88 8.90
0 -8 3 2.00 1.60
0 8 3 5.60 1.30
0 -8 -3 3.40 1.30
0 8 3 4.80 0.90
0 8 -3 3.80 1.50
0 -8 3 6.20 1.60
0 8 4 31.70 1.90
0 8 -4 38.60 3.10
0 -8 4 33.40 2.60
0 -8 -4 37.00 2.40
0 8 4 24.90 2.20
0 -8 4 33.80 2.80
0 8 -5 10.40 2.20
0 -8 5 12.30 2.10
0 8 5 13.10 2.00
0 8 5 12.40 1.30
0 -8 5 13.00 1.90
0 8 6 26.60 1.90
0 8 -6 19.50 2.90
0 -8 6 17.10 2.50
0 8 6 28.10 2.70
0 8 7 5.60 2.10
0 -8 7 3.80 2.20
0 8 7 4.10 1.40
0 8 -7 3.80 2.50
0 8 -8 -0.60 2.30
0 -8 8 -4.90 2.00
0 8 8 -0.60 1.40
0 8 8 -1.00 2.00
0 8 9 2.80 2.40
0 8 -9 5.00 2.90
0 -8 9 2.90 2.50
0 8 10 4.60 2.80
0 -8 -10 2.90 1.50
0 -8 10 -1.10 2.50
0 8 -10 0.70 2.80
0 8 11 4.20 3.10
0 -8 11 5.90 3.10
0 8 -11 12.50 3.50
0 -9 0 -3.00 1.40
0 9 0 -0.70 1.10
0 9 0 -0.10 1.10
0 9 1 3.80 1.10
0 9 -1 5.50 1.50
0 9 1 4.50 1.20
0 -9 -1 3.90 1.60
0 -9 1 1.90 1.60
0 -9 2 7.10 1.70
0 9 -2 7.40 1.70
0 9 2 7.30 1.20
0 -9 -2 5.30 1.50
0 9 2 9.40 1.50
0 -9 2 8.30 1.60
0 -9 -3 4.10 1.40
0 -9 3 4.40 1.70
0 9 -3 3.30 1.60
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10 -15 7 -0.10 2.90
10 15 -7 -0.90 2.90
10 15 8 1.30 2.60
10 15 8 4.80 2.90
-10 15 -8 4.60 3.10
10 -15 8 0.20 2.80
10 15 -8 3.10 3.10
10 -15 8 3.00 3.20
-10 15 8 2.90 2.40
-10 16 0 40.10 3.30
10 16 0 39.00 3.80
10 -16 0 40.70 3.00
10 -16 0 47.80 4.50
10 16 0 48.40 3.60
10 16 1 6.40 2.30
10 -16 -1 3.80 2.50
10 16 1 8.30 2.00
-10 16 -1 6.00 1.80
10 -16 1 5.00 2.70
10 16 -1 8.40 2.00
-10 16 1 8.60 1.90
10 16 -1 10.60 2.60
10 -16 1 3.40 1.70
10 -16 -2 10.00 2.70
-10 16 -2 10.30 2.10
10 16 2 10.90 2.20
10 16 2 5.20 2.30
10 16 -2 6.90 2.00
10 -16 2 7.20 2.00
-10 16 2 10.00 2.00
10 -16 2 7.30 2.90
10 16 -2 5.10 2.20
10 16 3 2.10 2.10
10 16 3 5.60 2.10
10 -16 -3 7.40 2.60
-10 16 -3 2.50 2.00
10 -16 3 4.40 2.10
10 16 -3 6.00 2.60
10 16 -3 -0.10 1.70
-10 16 3 4.30 1.60
10 -16 3 6.10 2.80
-10 16 -4 16.60 2.90
10 -16 -4 13.90 2.90
10 16 4 10.30 2.40
10 16 4 13.10 2.50
10 16 -4 12.20 2.90
-10 16 4 8.00 2.00
10 -16 4 7.40 2.50
10 -16 4 15.50 3.40
10 16 -4 13.50 2.40
10 16 5 4.50 2.40
-10 16 -5 5.70 2.60
10 16 5 6.10 2.40
10 -16 -5 4.20 2.40
-10 16 5 6.60 2.00
10 16 -5 8.20 2.80
10 -16 5 4.80 2.50
10 -16 5 0.70 2.80
10 16 -5 1.50 2.20
-10 16 -6 -4.70 2.20
10 -16 -6 -0.40 2.30
10 16 6 0.60 2.30
10 16 6 1.10 2.30
10 16 -6 2.70 2.80
-10 16 6 -0.60 1.80
10 -16 6 -3.60 2.50
10 -16 6 -0.90 2.40
10 16 7 4.10 2.60
-10 16 -7 -1.20 2.60
10 16 7 4.80 2.60
10 -16 7 -0.50 2.90
-10 16 7 1.90 2.10
10 -16 7 -1.30 2.60
10 16 -7 -0.50 2.80
10 16 8 4.30 2.90
-10 16 -8 3.20 3.20
10 16 -8 3.50 3.20
10 -16 8 1.60 3.20
10 -16 8 3.90 3.30
-10 16 8 1.50 2.40
10 -17 0 4.20 2.80
-10 17 0 0.20 1.60
10 -17 0 -2.40 1.40
10 17 0 0.20 1.70
10 17 0 1.80 2.10
-10 17 -1 9.00 2.00
10 17 1 11.50 2.20
10 17 1 5.90 2.30
10 -17 -1 4.50 2.60
10 17 -1 6.70 2.50
10 -17 1 7.00 1.90
-10 17 1 11.90 2.10
10 17 -1 4.80 1.90
-10 17 -2 12.60 2.30
10 17 2 8.70 2.40
10 -17 -2 7.60 2.80
10 17 2 10.40 2.40
-10 17 2 12.00 2.10
10 17 -2 15.60 2.40
10 17 -2 6.30 2.40
10 -17 2 10.00 2.20
10 -17 2 11.70 3.10
10 17 3 9.00 2.60
10 -17 -3 4.60 2.70
10 17 3 11.40 2.50
-10 17 -3 8.60 2.40
-10 17 3 14.20 2.20
10 -17 3 8.90 2.40
10 17 -3 12.50 2.90
10 -17 3 12.80 3.40
10 17 -3 7.10 2.10
10 17 4 1.30 2.20
-10 17 -4 -1.80 2.20
10 17 4 0.40 2.10
10 -17 -4 2.10 2.40
10 -17 4 1.00 2.80
-10 17 4 2.00 1.70
10 -17 4 0.10 2.10
10 17 -4 3.10 2.70
10 17 -4 2.90 2.00
10 17 5 4.90 2.50
10 17 5 6.50 2.50
10 -17 -5 2.00 2.40
-10 17 -5 4.40 2.60
10 -17 5 -1.30 2.70
-10 17 5 5.30 1.90
10 17 -5 1.30 2.10
10 17 -5 2.70 2.70
10 -17 5 1.90 2.30
10 -17 -6 5.60 2.70
10 17 6 5.00 2.60
10 17 6 3.80 2.40
-10 17 -6 1.30 2.70
-10 17 6 3.80 2.00
10 17 -6 6.70 3.10
10 -17 6 4.30 3.10
10 -17 6 0.80 2.50
10 17 7 1.00 2.50
10 17 7 3.30 2.60
-10 17 -7 0.30 2.80
10 17 -7 -3.80 2.80
10 -17 7 3.60 3.30
10 -17 7 4.10 3.00
-10 17 7 0.80 2.10
10 18 0 14.90 2.40
-10 18 0 7.70 2.10
10 -18 0 14.30 3.30
10 -18 0 7.60 1.90
10 18 0 9.40 2.60
10 -18 -1 24.10 3.70
10 18 1 28.20 3.10
-10 18 -1 17.70 2.70
10 18 1 21.40 3.20
-10 18 -1 25.70 2.90
-10 18 1 15.10 2.40
10 -18 1 24.10 2.60
10 18 -1 26.00 3.40
10 18 -1 27.70 3.00
10 -18 1 17.00 3.50
10 -18 -2 3.80 2.60
-10 18 -2 4.60 2.10
10 18 2 4.10 2.10
10 18 2 3.70 2.20
10 -18 2 7.70 3.20
10 -18 2 6.70 2.10
10 18 -2 -0.60 2.20
-10 18 2 9.10 2.00
10 18 -2 3.40 2.00
10 -18 -3 3.20 2.70
10 18 3 3.30 2.40
-10 18 -3 5.60 2.30
10 18 3 6.80 2.20
10 -18 3 4.10 3.00
10 -18 3 3.50 2.20
10 18 -3 9.30 2.70
-10 18 3 4.40 1.90
10 18 -3 6.00 2.30
10 18 4 0.10 2.20
10 18 4 0.80 2.10
10 -18 -4 5.70 2.70
-10 18 -4 2.60 2.30
10 -18 4 -2.20 2.60
10 18 -4 3.80 2.10
10 -18 4 0.30 2.20
10 18 -4 -1.40 2.40
-10 18 4 0.30 1.70
10 -18 -5 0.40 2.40
-10 18 -5 -0.90 2.50
10 18 5 1.50 2.20
10 18 5 1.40 2.30
10 18 -5 1.80 2.70
10 -18 5 0.40 2.50
-10 18 5 -0.70 1.70
10 18 -5 -3.30 2.00
10 -18 5 -2.60 2.90
10 18 6 0.60 2.40
10 -18 -6 2.80 2.70
-10 18 -6 0.30 2.70
10 18 6 1.70 2.40
10 -18 6 3.20 2.80
10 -18 6 2.80 3.30
-10 18 6 2.70 2.10
10 18 -6 2.70 2.80
10 18 7 4.20 4.20
10 18 7 1.60 2.70
-10 18 -7 1.40 2.90
10 -18 7 -1.80 2.90
10 -18 7 -2.80 3.10
10 18 -7 -0.80 3.10
-10 18 7 0.30 2.20
10 -19 0 12.00 3.30
10 19 0 7.90 2.20
10 19 0 6.40 2.40
-10 19 0 8.20 2.30
10 -19 -1 8.10 3.10
10 19 1 9.20 2.70
10 19 1 13.80 2.60
-10 19 -1 13.40 2.50
10 -19 1 7.00 2.10
10 19 -1 15.60 2.50
10 19 -1 11.80 3.00
10 -19 1 12.70 3.40
-10 19 1 9.60 2.20
10 19 2 1.20 2.10
10 -19 -2 0.50 2.70
-10 19 -2 -1.00 2.00
10 19 2 -2.60 1.90
10 19 -2 -0.20 1.80
10 19 -2 2.40 2.40
-10 19 2 2.80 1.70
10 -19 2 -0.20 1.90
10 -19 2 3.40 2.80
10 19 3 -2.10 2.10
10 19 3 -0.80 2.00
10 -19 -3 3.40 2.80
-10 19 -3 -3.70 2.10
10 19 -3 1.50 2.60
10 -19 3 -2.30 2.70
10 19 -3 0.90 1.90
10 -19 3 1.70 2.10
-10 19 3 1.80 1.70
10 19 4 9.20 2.80
-10 19 -4 7.30 2.70
10 19 4 8.00 2.60
10 -19 -4 9.70 3.00
10 -19 4 5.10 3.10
10 19 -4 9.00 2.30
-10 19 4 11.90 2.30
10 19 -4 10.10 3.20
10 -19 4 5.40 2.50
10 19 5 0.50 2.40
10 19 5 2.60 2.50
10 -19 -5 -1.80 2.50
-10 19 -5 -3.40 2.40
10 -19 5 -0.80 2.50
-10 19 5 1.50 1.80
10 -19 5 1.70 3.10
10 19 -5 0.10 2.60
10 19 -5 -0.90 2.20
10 -19 -6 0.10 2.80
10 19 6 -2.00 2.40
10 19 6 -1.90 2.20
-10 19 -6 2.10 2.90
-10 19 6 2.20 2.20
10 -19 6 0.90 2.80
10 19 -6 -3.10 2.40
10 -19 6 -0.60 3.20
10 19 -6 -3.20 2.70
10 20 0 0.90 2.30
-10 20 0 -0.60 1.80
10 -20 0 6.30 3.10
10 20 0 1.00 2.10
10 20 1 3.50 2.40
10 -20 -1 1.70 3.00
10 20 1 3.30 2.30
-10 20 -1 1.70 2.10
10 20 -1 7.10 2.50
10 -20 1 1.50 2.00
-10 20 1 3.00 1.90
10 -20 1 1.10 2.90
10 20 -1 1.80 1.90
10 -20 -2 -1.60 2.70
10 20 2 1.90 2.30
-10 20 -2 1.20 3.00
10 20 2 3.60 2.20
10 -20 2 0.40 3.10
-10 20 2 5.20 2.00
10 20 -2 3.20 2.50
10 20 -2 2.30 2.10
10 -20 2 2.20 2.10
10 20 3 4.60 2.50
10 20 3 7.50 2.50
10 -20 -3 5.90 3.00
-10 20 -3 12.00 2.60
10 -20 3 1.80 3.00
-10 20 3 6.00 2.00
10 20 -3 7.50 2.70
10 20 -3 5.70 2.30
10 -20 3 3.20 2.30
10 20 4 6.90 2.60
10 -20 -4 4.70 2.90
-10 20 -4 5.80 2.80
10 20 4 3.00 2.50
-10 20 4 4.30 2.00
10 -20 4 3.20 2.50
10 -20 4 5.70 3.40
10 20 -4 9.60 2.60
10 20 -4 8.20 3.00
10 20 5 4.00 2.50
-10 20 -5 6.30 2.90
10 20 5 1.80 2.50
10 -20 -5 3.10 2.90
10 20 -5 -1.20 2.20
10 -20 5 5.10 2.80
10 -20 5 4.80 3.60
10 20 -5 2.40 2.90
-10 20 5 0.70 2.00
10 20 6 1.60 3.30
10 20 6 -0.10 2.40
10 -20 -6 -1.60 2.70
-10 20 -6 -1.00 2.70
10 20 -6 1.10 3.10
10 -20 6 -3.30 2.70
10 -20 6 3.20 3.50
10 20 -6 -2.90 2.50
-10 20 6 2.50 2.20
10 21 0 -0.60 2.40
-10 21 0 -1.40 1.80
10 -21 0 -0.20 3.10
10 21 0 2.80 2.20
10 21 1 6.00 2.50
-10 21 -1 12.90 2.70
10 21 1 10.70 2.90
10 -21 -1 13.30 3.60
10 21 -1 13.10 2.60
-10 21 1 10.70 2.30
10 21 -1 8.50 2.80
10 -21 1 9.70 3.70
10 -21 -2 8.20 3.20
10 21 2 1.70 2.30
10 21 2 4.90 2.30
10 -21 2 -0.10 2.10
10 -21 2 -0.90 3.20
10 21 -2 2.60 2.20
-10 21 2 3.00 1.90
10 21 -2 1.10 2.50
10 -21 -3 1.60 3.00
10 21 3 0.50 2.20
10 21 3 0.60 2.30
-10 21 -3 0.40 2.40
10 21 -3 -1.40 2.40
10 21 -3 0.50 2.00
-10 21 3 -0.10 1.80
10 -21 3 -0.10 2.20
10 -21 3 -1.40 3.20
-10 21 -4 0.70 2.50
10 21 4 3.30 2.70
10 21 4 2.00 2.40
10 -21 -4 5.60 3.00
10 -21 4 3.80 3.50
10 21 -4 3.60 2.80
10 -21 4 2.40 2.60
-10 21 4 4.10 2.10
10 21 -4 2.10 2.30
10 21 5 -1.60 2.40
10 -21 -5 -0.30 3.00
10 21 5 0.70 2.60
-10 21 -5 0.70 2.80
10 21 -5 0.60 2.50
10 21 -5 3.00 3.20
10 -21 5 0.30 2.70
10 -21 5 0.80 3.60
-10 21 5 1.10 2.10
-10 22 0 0.00 2.00
10 22 0 1.30 2.40
10 22 0 0.10 2.10
10 -22 0 0.10 3.20
10 22 1 11.40 2.90
10 -22 -1 7.00 3.30
10 22 1 7.20 2.80
-10 22 -1 8.20 2.60
10 -22 1 9.00 3.80
10 22 -1 12.70 2.80
10 22 -1 12.10 3.10
-10 22 1 4.80 2.30
10 -22 -2 15.20 3.80
10 22 2 16.30 3.20
10 22 2 15.00 3.10
-10 22 -2 10.30 2.90
-10 22 2 14.20 2.60
10 22 -2 12.80 2.70
10 -22 2 16.90 4.20
10 22 -2 16.50 3.50
10 -22 -3 9.10 3.40
10 22 3 12.80 3.00
10 22 3 12.30 3.00
10 22 -3 5.00 2.80
10 22 -3 12.00 2.70
10 -22 3 7.70 2.60
-10 22 3 9.70 2.40
10 -22 3 12.10 4.00
-10 22 -4 0.40 2.70
10 22 4 0.70 2.50
10 -22 -4 1.00 3.00
10 22 4 2.00 2.50
10 22 -4 2.10 3.00
10 -22 4 3.40 3.70
10 -22 4 -3.10 2.40
-10 22 4 1.90 2.10
10 22 -4 2.80 2.30
-10 23 0 20.10 3.10
10 23 0 19.50 3.20
10 23 0 19.00 3.40
10 -23 0 19.90 4.20
10 -23 -1 1.90 3.60
10 23 1 3.30 2.60
-10 23 -1 4.20 2.50
10 23 1 3.30 2.50
10 23 -1 3.90 2.40
10 -23 1 4.30 3.80
10 23 -1 3.70 2.80
-10 23 1 2.00 2.20
-10 23 -2 2.00 2.50
10 -23 -2 8.60 3.80
10 23 2 4.80 2.60
10 23 2 6.70 2.80
10 23 -2 5.30 2.50
-10 23 2 4.40 2.00
10 -23 2 5.40 3.80
10 23 -2 2.70 2.70
10 -23 -3 -0.50 3.20
10 23 3 3.50 2.60
10 23 3 2.60 2.50
10 -23 3 1.40 3.90
10 23 -3 -1.00 2.30
-10 23 3 7.50 2.40
10 23 -3 0.50 2.60
-10 24 0 0.90 2.20
10 24 0 -0.70 2.20
10 24 0 3.60 2.70
10 -24 0 1.90 3.90
10 24 1 0.80 2.40
10 -24 -1 -6.80 3.40
-10 24 -1 1.50 2.30
10 24 1 0.20 2.50
10 24 -1 2.30 2.50
10 24 -1 3.50 2.70
10 -24 1 -0.50 3.70
-10 24 1 0.00 2.00
10 24 2 5.40 2.80
-10 24 -2 1.80 2.50
10 -24 -2 -4.10 3.30
10 24 2 3.40 2.50
10 -24 2 2.90 3.80
-10 24 2 3.60 2.20
10 24 -2 4.90 2.60
10 24 -2 0.90 2.50
11 0 0 -0.60 1.20
-11 0 0 -0.10 1.60
-11 0 -1 9.90 2.10
11 0 -1 11.20 1.50
11 0 1 9.60 1.70
-11 0 1 10.00 2.00
11 0 2 3.60 1.50
-11 0 2 0.20 1.20
-11 0 -2 2.80 1.80
11 0 -2 2.70 1.10
11 0 -3 7.80 1.30
-11 0 -3 9.60 2.20
-11 0 3 10.00 1.40
11 0 3 6.50 1.80
11 0 4 2.60 1.70
-11 0 -4 2.90 2.00
11 0 -4 -0.10 1.00
11 0 -5 19.90 2.00
-11 0 -5 11.10 2.50
11 0 5 13.70 2.40
11 0 6 4.60 2.20
11 0 -6 4.80 1.60
-11 0 -6 5.50 2.50
11 0 -7 1.20 1.70
11 0 7 3.00 2.10
-11 0 -7 -0.30 2.20
11 0 8 3.70 2.40
-11 0 -8 0.10 2.30
11 0 -8 3.30 1.90
-11 0 -9 0.20 2.60
11 0 9 3.80 2.70
-11 0 -10 23.30 3.80
11 0 10 11.30 3.20
11 -1 0 3.10 1.30
11 1 0 4.70 1.30
-11 -1 0 5.30 1.90
-11 1 0 3.60 1.80
11 1 1 17.40 2.10
11 -1 -1 19.90 1.80
-11 1 -1 19.60 2.40
-11 -1 1 18.50 2.30
11 -1 1 16.60 2.00
-11 1 1 19.80 2.20
11 1 -1 20.70 1.90
-11 -1 -1 15.50 2.30
11 1 2 11.30 1.40
11 1 2 8.80 1.80
-11 1 -2 9.80 2.20
-11 -1 2 11.60 1.80
11 -1 -2 12.70 1.40
11 1 -2 8.80 1.40
-11 1 2 12.50 1.70
11 -1 2 9.50 1.90
-11 -1 -2 11.30 2.20
11 1 3 1.60 1.10
-11 1 -3 3.40 2.00
11 -1 -3 2.70 1.00
11 1 3 1.60 1.60
-11 -1 3 0.30 1.10
-11 -1 -3 -0.20 1.90
-11 1 3 1.30 1.00
11 1 -3 1.70 1.10
11 -1 3 3.50 1.60
11 -1 -4 18.30 1.70
-11 1 -4 11.00 2.40
11 1 4 11.60 2.20
11 1 4 16.30 2.00
11 1 -4 15.80 1.80
11 -1 4 12.30 2.10
-11 -1 -4 16.70 2.60
11 -1 -5 1.80 1.20
-11 1 -5 2.80 2.10
11 1 5 2.20 1.80
11 1 -5 1.50 1.40
11 -1 5 3.50 2.00
-11 -1 -5 4.90 2.20
-11 1 -6 10.90 2.60
11 1 6 15.70 2.70
11 -1 -6 15.20 1.90
11 -1 6 10.70 2.40
11 1 -6 10.30 1.90
-11 -1 -6 7.00 2.60
11 -1 -7 3.10 1.70
-11 1 -7 6.30 2.60
11 1 7 8.00 2.30
11 1 -7 10.80 2.10
11 -1 7 5.30 2.30
-11 -1 -7 2.50 2.40
-11 1 -8 0.80 2.50
11 1 8 4.20 2.50
11 -1 -8 1.00 1.80
-11 -1 -8 -1.40 2.30
11 1 -8 -1.00 1.80
11 -1 8 0.20 2.20
11 1 9 10.60 3.00
-11 1 -9 2.80 2.70
-11 -1 -9 -0.60 2.50
11 -1 9 3.90 2.60
11 1 -9 3.80 2.30
11 1 10 -0.20 2.70
-11 1 -10 4.20 2.90
-11 -1 -10 0.10 2.80
11 -1 10 -2.00 2.80
11 2 0 24.00 1.30
-11 -2 0 30.70 2.80
11 2 0 25.50 2.20
-11 2 0 18.30 2.40
11 -2 0 20.30 2.00
11 -2 -1 33.20 2.30
11 2 1 30.80 2.60
11 2 1 32.40 1.80
-11 2 -1 41.00 3.20
-11 -2 1 37.90 2.90
11 -2 1 34.20 2.60
-11 2 1 32.40 2.60
11 2 -1 29.90 2.30
-11 -2 -1 25.60 2.80
-11 -2 2 9.70 1.80
11 -2 -2 7.90 1.20
-11 2 -2 11.50 2.30
11 2 2 8.80 1.80
11 2 2 9.00 1.30
-11 -2 -2 11.70 2.20
11 2 -2 8.80 1.50
-11 2 2 6.20 1.40
11 -2 2 10.10 1.80
-11 -2 3 18.60 2.00
11 2 3 21.60 2.00
11 -2 -3 26.90 1.80
11 2 3 20.70 2.40
-11 2 -3 23.60 2.70
-11 -2 -3 19.10 2.60
11 2 -3 22.50 2.10
11 -2 3 15.50 2.20
-11 2 -4 4.80 2.10
11 2 4 7.90 2.00
-11 -2 4 1.90 1.10
11 2 4 3.80 1.50
11 -2 -4 5.80 1.10
11 2 -4 4.60 1.40
11 -2 4 4.40 1.90
-11 -2 -4 4.80 2.00
11 2 5 -1.00 1.60
11 2 5 1.80 1.70
-11 2 -5 2.00 2.10
11 -2 -5 3.40 1.10
11 -2 5 1.20 1.70
-11 -2 -5 -1.50 2.10
11 2 -5 0.40 1.40
-11 2 -6 11.90 2.70
11 2 6 10.40 2.30
11 -2 -6 12.20 1.70
11 2 6 10.80 2.30
11 -2 6 15.50 2.60
-11 -2 -6 11.10 2.60
11 2 -6 15.70 2.20
-11 2 -7 21.60 3.30
11 -2 -7 24.30 2.30
11 2 7 18.10 3.00
-11 -2 -7 19.40 3.10
11 2 -7 21.50 2.70
11 -2 7 15.00 2.80
-11 2 -8 8.00 2.90
11 2 8 7.60 2.60
-11 -2 -8 12.00 3.00
11 2 -8 8.30 2.20
11 -2 8 6.70 2.50
11 2 9 -1.30 2.40
-11 2 -9 2.80 2.50
11 2 -9 2.20 2.20
-11 -2 -9 2.70 2.60
11 -2 9 5.20 2.90
-11 2 -10 2.60 2.90
11 2 10 0.40 2.70
-11 -2 -10 -1.40 2.60
11 -2 10 4.80 2.80
11 3 0 0.10 0.60
-11 3 0 -2.70 1.50
11 3 0 -1.30 1.30
-11 -3 0 -1.60 1.70
11 -3 0 1.40 1.20
-11 3 -1 87.29 4.90
-11 -3 1 106.89 4.90
11 -3 -1 97.19 4.10
11 3 1 96.39 3.70
11 3 1 95.59 4.50
-11 3 1 89.59 4.30
11 3 -1 91.99 4.20
-11 -3 -1 100.69 5.00
11 -3 1 99.39 4.40
-11 3 1 92.89 3.20
11 3 2 23.20 2.40
-11 3 -2 33.30 3.10
-11 -3 2 26.00 2.50
11 3 2 26.90 1.90
11 -3 -2 30.80 2.10
-11 -3 -2 22.80 2.60
11 -3 2 25.60 2.40
11 3 -2 24.10 2.20
11 -3 -3 16.70 1.30
11 3 3 11.90 2.10
-11 -3 3 15.80 1.90
-11 3 -3 11.50 2.40
11 3 3 12.30 1.70
11 -3 3 13.10 2.20
-11 -3 -3 12.70 2.40
11 3 -3 14.70 1.90
11 -3 -4 29.60 1.90
11 3 4 33.10 3.10
-11 -3 4 29.50 2.20
-11 3 -4 35.70 3.50
11 3 4 34.90 2.80
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12 -20 2 -0.40 2.10
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12 -20 4 4.30 3.40
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13 -7 6 2.40 2.20
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13 7 -9 0.80 2.50
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13 -8 0 12.50 1.80
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13 8 1 10.70 2.20
13 -8 -1 7.20 1.50
13 8 1 7.90 1.40
13 -8 1 7.20 1.70
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13 8 -1 4.90 2.00
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13 -8 2 50.19 3.50
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13 8 -3 1.30 1.80
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21 9 1 -0.50 2.40
21 -9 1 -0.10 2.00
-21 -9 -1 -1.40 3.10
21 9 -1 0.50 2.30
21 9 2 3.40 2.70
21 -9 2 1.80 2.20
-21 -9 -2 3.70 3.40
21 9 -2 0.20 2.30
21 9 3 2.70 2.80
21 9 -3 6.50 2.50
21 -9 3 6.50 2.60
-21 -9 -3 5.60 3.50
21 9 4 10.90 3.50
21 -9 4 17.60 3.40
-21 -9 -4 9.10 3.70
21 9 -4 17.10 3.10
21 -10 0 1.70 2.00
21 10 0 4.50 2.90
-21 -10 0 1.50 3.30
21 10 1 -1.50 2.50
-21 -10 -1 -3.00 3.20
21 -10 1 1.90 2.20
21 10 -1 -2.80 2.20
21 10 2 2.00 2.60
-21 -10 -2 2.10 3.40
21 -10 2 1.00 2.10
21 10 -2 -1.50 2.20
21 10 3 8.10 3.10
21 -10 3 6.90 2.70
-21 -10 -3 3.30 3.50
21 10 -3 13.30 2.90
21 10 4 -2.30 2.70
21 10 -4 2.20 2.30
-21 -10 -4 0.50 3.20
21 -10 4 -0.50 2.40
-21 -11 0 -3.10 3.20
21 11 0 2.00 2.50
21 11 1 3.40 2.80
21 11 -1 2.80 2.60
21 -11 1 -0.30 2.10
-21 -11 -1 -0.30 3.30
21 11 2 3.40 2.80
21 -11 2 3.10 2.40
21 11 -2 -0.30 2.40
-21 -11 -2 3.30 3.50
21 11 3 -0.80 2.70
21 11 -3 4.80 2.50
21 -11 3 2.80 2.40
-21 -11 -3 1.10 3.40
-21 -12 0 1.60 3.40
21 12 0 -1.10 2.50
21 12 1 13.00 3.40
21 12 -1 16.10 3.50
-21 -12 -1 10.60 3.90
21 -12 1 12.80 2.70
21 12 2 8.30 3.30
-21 -12 -2 2.60 3.50
21 -12 2 2.90 2.30
21 -12 2 10.70 3.90
21 12 -2 10.00 2.90
21 12 3 -4.10 2.70
-21 -12 -3 1.90 3.50
21 12 -3 4.90 2.60
21 -12 3 2.40 3.30
21 -12 3 1.80 2.50
21 13 0 0.30 2.50
21 -13 0 -2.70 2.90
-21 -13 0 -0.80 3.50
21 -13 -1 9.70 3.80
21 13 1 13.70 3.50
-21 -13 -1 6.40 3.80
21 13 -1 10.20 3.20
21 -13 1 11.90 3.90
21 -13 -2 9.10 3.50
21 13 2 7.30 3.20
21 -13 2 4.00 3.70
21 13 -2 11.70 3.20
21 -13 2 3.50 2.50
-21 -13 -2 5.20 3.70
22 0 0 14.40 2.90
22 0 1 4.70 2.50
-22 0 -1 3.30 3.30
22 0 -1 0.60 2.10
-22 0 -2 -2.40 3.00
22 0 -2 -1.60 1.90
22 0 2 -2.30 2.30
22 0 -3 0.60 2.00
-22 0 -3 -1.80 3.10
22 0 3 -0.20 2.50
22 0 -4 1.50 2.00
22 0 4 -1.20 2.70
-22 0 -4 3.10 3.40
22 0 5 2.60 3.00
-22 0 -5 4.30 3.60
22 -1 0 0.60 2.10
22 1 0 3.00 2.20
22 -1 -1 9.80 2.50
22 1 1 6.20 2.70
22 -1 1 6.90 2.60
22 1 -1 9.40 2.60
-22 -1 -1 4.20 3.40
22 -1 -2 -0.80 1.90
22 1 2 1.30 2.50
-22 1 -2 1.30 3.30
22 -1 2 0.00 2.30
-22 -1 -2 -2.50 2.90
22 1 -2 0.60 2.10
-22 1 -3 1.30 3.20
22 -1 -3 4.70 2.20
22 1 3 5.80 2.80
22 1 -3 2.70 2.10
22 -1 3 0.40 2.40
-22 -1 -3 6.40 3.50
22 -1 -4 1.20 2.10
-22 1 -4 -0.20 3.20
22 1 4 1.70 2.80
22 1 -4 1.10 2.00
-22 -1 -4 -0.20 3.20
22 -1 4 2.10 2.70
-22 1 -5 2.30 3.50
22 1 5 -2.30 2.70
22 -1 5 1.20 2.80
22 1 -5 1.00 2.20
-22 -1 -5 1.30 3.40
22 2 0 19.30 3.10
22 -2 0 12.40 2.80
22 2 1 -0.50 2.30
22 -2 -1 2.80 2.10
-22 -2 -1 0.40 3.20
22 2 -1 4.40 2.20
22 -2 1 -3.60 2.00
22 2 2 -0.20 2.40
-22 2 -2 -2.90 3.10
22 -2 -2 1.40 1.90
22 2 -2 2.10 2.10
-22 -2 -2 1.60 3.20
22 -2 2 1.20 2.30
22 -2 -3 0.30 1.90
22 2 3 -5.20 2.30
-22 2 -3 1.90 3.30
22 2 -3 2.20 2.10
-22 -2 -3 0.90 3.10
22 -2 3 1.10 2.60
-22 2 -4 7.00 3.50
22 2 4 9.20 3.30
-22 -2 -4 3.60 3.50
22 -2 4 1.80 2.70
22 2 -4 2.10 2.10
-22 2 -5 4.70 3.70
22 2 5 3.50 3.10
-22 -2 -5 6.40 3.70
22 -2 5 -0.20 2.80
22 -3 0 11.80 2.70
22 3 0 16.40 3.10
22 -3 -1 3.60 2.10
22 3 1 2.20 2.50
-22 -3 -1 -3.10 3.00
22 3 -1 0.90 2.20
22 -3 1 2.60 2.30
-22 3 -2 4.60 3.40
22 3 2 -2.60 2.20
22 -3 -2 -2.10 1.80
22 -3 2 2.70 2.30
22 3 -2 2.40 2.20
-22 -3 -2 -6.50 3.00
22 3 3 12.60 3.40
-22 3 -3 10.80 3.80
22 -3 -3 5.50 2.20
-22 -3 -3 12.40 3.70
22 3 -3 13.10 2.80
22 -3 3 9.00 2.90
-22 3 -4 -1.90 3.20
22 3 4 -2.80 2.70
-22 -3 -4 0.80 3.30
22 -3 4 -0.30 2.60
-22 3 -5 5.30 3.90
22 3 5 1.70 3.00
22 -3 5 3.70 2.90
-22 -3 -5 4.40 3.70
22 4 0 -1.20 2.20
22 -4 0 0.60 2.10
22 -4 -1 9.30 2.40
22 4 1 8.90 2.90
22 4 -1 6.60 2.50
-22 -4 -1 9.90 3.70
22 -4 1 7.50 2.50
-22 4 -2 -3.00 3.10
22 -4 -2 2.80 2.00
22 4 2 -1.00 2.50
22 -4 2 -2.30 2.00
-22 -4 -2 4.80 3.50
22 4 -2 -1.90 2.10
-22 4 -3 1.60 3.30
22 4 3 -2.20 2.60
22 4 -3 2.30 2.20
22 4 -3 0.70 2.00
-22 -4 -3 -5.20 3.20
22 -4 3 0.60 2.40
-22 4 -4 3.20 3.50
22 4 4 3.20 3.10
-22 -4 -4 1.90 3.50
22 -4 4 3.40 2.80
22 -5 0 14.10 2.70
22 5 0 11.00 2.90
22 5 1 0.80 2.60
22 -5 -1 3.50 2.10
22 -5 1 1.60 2.10
-22 -5 -1 10.40 3.90
22 5 -1 0.80 2.30
-22 5 -2 11.00 4.80
22 5 2 4.60 2.70
22 -5 -2 9.90 2.40
-22 -5 -2 3.00 3.40
22 5 -2 10.00 2.70
22 -5 2 7.80 2.70
22 5 3 13.20 3.30
-22 5 -3 8.40 3.80
22 5 -3 11.10 2.60
22 -5 3 8.20 2.80
-22 -5 -3 9.50 3.70
-22 5 -4 3.50 3.60
22 5 4 0.60 2.90
22 5 -4 0.70 2.30
22 -5 4 -0.70 2.40
-22 -5 -4 0.50 3.30
22 -6 0 -0.20 2.00
22 6 0 1.10 2.40
22 -6 -1 0.40 2.00
22 6 1 7.20 2.90
22 6 -1 2.50 2.50
-22 -6 -1 4.70 3.50
22 -6 1 5.80 2.40
22 6 2 2.80 2.70
22 6 -2 4.10 2.50
-22 -6 -2 4.60 3.60
22 -6 2 1.70 2.30
-22 6 -3 -0.30 3.40
22 6 3 1.50 2.80
22 6 -3 4.00 2.40
22 -6 3 0.40 2.30
-22 -6 -3 -4.60 3.00
-22 6 -4 11.80 4.10
22 6 4 13.60 3.60
-22 -6 -4 7.00 3.90
22 6 -4 10.30 2.80
22 -6 4 10.90 3.00
22 -7 0 0.00 2.10
22 7 0 -0.30 2.40
22 7 1 8.20 3.00
22 -7 -1 5.20 2.20
22 7 -1 4.90 2.70
-22 -7 -1 5.70 3.60
22 -7 1 5.30 2.50
22 7 2 13.50 3.40
22 7 -2 12.20 2.80
-22 -7 -2 14.10 4.10
22 -7 2 9.40 2.70
22 7 3 4.70 3.00
-22 -7 -3 7.70 3.70
22 7 -3 7.60 2.60
22 -7 3 2.50 2.50
22 7 4 3.40 3.20
22 -7 4 3.70 2.70
-22 -7 -4 5.10 3.60
22 7 -4 0.00 2.20
22 -8 0 -0.50 2.00
22 8 0 -3.80 2.20
22 8 1 1.00 2.60
-22 -8 -1 -0.50 3.40
22 8 -1 0.80 2.60
22 -8 1 -1.10 2.10
22 8 2 4.80 3.00
22 8 -2 5.40 2.60
22 -8 2 4.30 2.30
-22 -8 -2 2.40 3.60
22 8 3 7.90 3.30
-22 -8 -3 1.60 3.30
22 8 -3 4.90 2.60
22 -8 3 4.40 2.60
22 9 0 -2.20 2.50
22 -9 0 0.80 2.10
22 9 1 -0.80 2.50
22 -9 1 -0.30 2.10
-22 -9 -1 4.10 3.40
22 9 -1 1.30 2.40
22 9 2 5.50 2.90
22 -9 2 2.60 2.30
22 9 -2 5.20 2.70
-22 -9 -2 7.80 3.70
22 9 3 9.50 3.30
22 -9 3 7.30 2.70
-22 -9 -3 6.00 3.60
22 9 -3 6.90 2.70
22 10 0 -0.30 2.70
22 10 1 -2.30 2.60
22 -10 1 -0.20 2.20
22 10 -1 3.00 2.40
-22 -10 -1 -1.60 3.30
22 10 2 9.90 3.20
22 10 -2 9.70 3.00
22 -10 2 7.20 2.70
-22 -10 -2 3.90 3.40
22 11 0 1.20 2.70
22 11 1 3.20 2.80
22 11 -1 3.80 2.60
-22 -11 -1 5.10 3.80
22 -11 1 6.60 2.50
22 -11 2 5.70 2.60
-22 -11 -2 10.90 4.00
22 11 -2 12.10 3.10
23 0 0 0.00 2.10
23 0 -1 0.70 2.00
23 0 1 0.30 2.30
23 0 2 23.80 3.70
23 0 -2 23.40 3.20
-23 0 -2 19.20 4.30
23 0 3 7.30 3.10
23 0 -3 9.00 2.60
-23 0 -3 2.40 3.50
23 0 4 -1.00 2.80
23 0 -4 0.70 2.20
-23 0 -4 1.30 3.50
23 -1 0 4.70 2.40
23 1 0 8.40 2.60
23 1 1 3.90 2.50
23 -1 -1 2.40 2.30
23 1 -1 4.10 2.40
23 -1 1 3.60 2.40
23 -1 -2 4.70 2.20
23 1 2 -2.50 2.30
-23 1 -2 2.60 3.50
23 -1 2 2.50 2.50
23 1 -2 3.70 2.40
-23 -1 -2 3.50 3.50
-23 1 -3 1.80 3.40
23 -1 -3 2.10 2.20
23 1 3 -0.20 2.70
-23 -1 -3 -3.90 3.10
23 1 -3 -0.50 2.10
23 -1 3 3.30 2.80
23 1 4 5.20 3.20
-23 1 -4 3.50 3.60
23 1 -4 1.10 2.10
23 -1 4 3.10 2.90
-23 -1 -4 -0.20 3.50
23 2 0 13.80 2.90
23 -2 0 13.10 2.90
23 -2 -1 2.80 2.20
23 2 1 2.90 2.40
23 -2 1 4.00 2.40
23 2 -1 5.70 2.50
23 -2 -2 -1.30 1.90
23 2 2 1.70 2.80
-23 2 -2 0.90 4.00
23 2 -2 -0.40 2.10
23 -2 2 0.40 2.30
-23 -2 -2 -0.30 3.30
-23 2 -3 14.20 4.10
23 -2 -3 9.70 2.50
23 2 3 6.30 3.00
-23 -2 -3 4.50 3.60
23 -2 3 5.80 2.90
23 2 -3 2.10 2.20
23 2 4 3.80 3.10
-23 2 -4 9.60 4.00
23 -2 4 8.70 3.30
-23 -2 -4 3.70 3.50
23 2 -4 3.20 2.30
23 3 0 22.90 3.60
23 -3 0 27.30 3.40
23 -3 -1 2.70 2.30
23 3 1 0.70 2.40
23 -3 1 3.40 2.40
23 3 -1 1.70 2.30
23 3 2 -0.50 2.50
23 -3 -2 3.20 2.10
23 3 -2 4.00 2.30
23 -3 2 1.00 2.40
-23 -3 -2 0.20 3.40
-23 3 -3 7.00 3.80
23 3 3 9.00 3.20
23 -3 3 3.40 2.70
-23 -3 -3 3.20 3.50
23 3 -3 7.70 2.50
23 4 0 -4.80 1.90
23 -4 0 0.60 2.20
23 4 1 7.90 2.90
23 -4 -1 6.00 2.40
-23 -4 -1 6.60 5.40
23 -4 1 10.20 2.80
23 4 -1 10.00 2.80
23 -4 -2 7.40 2.40
23 4 2 2.00 2.90
23 4 -2 4.20 2.50
23 -4 2 3.40 2.70
-23 -4 -2 5.80 3.70
-23 4 -3 -1.80 3.50
23 4 3 -0.20 2.90
23 -4 3 1.10 2.60
23 4 -3 0.80 2.20
-23 -4 -3 0.50 3.50
23 -5 0 0.30 2.10
23 5 0 2.60 2.50
23 -5 -1 8.70 2.50
23 5 1 5.10 2.80
23 5 -1 7.80 2.70
23 -5 1 4.70 2.60
-23 -5 -1 4.00 4.00
23 5 2 2.90 3.00
23 5 -2 5.60 2.50
23 -5 2 7.10 2.60
-23 -5 -2 4.80 3.60
-23 5 -3 4.40 3.70
23 5 3 -1.40 2.80
23 -5 3 0.50 2.50
-23 -5 -3 2.40 3.60
23 5 -3 1.50 2.30
23 6 0 23.80 3.60
23 -6 0 18.80 3.10
23 -6 -1 0.20 2.10
23 6 1 -1.10 2.50
-23 -6 -1 0.60 3.50
23 -6 1 0.80 2.20
23 6 -1 0.70 2.40
23 6 2 4.00 2.80
-23 -6 -2 -5.00 3.10
23 6 -2 -1.80 2.30
23 -6 2 -2.10 2.30
23 6 3 3.00 3.10
23 6 -3 6.40 2.60
23 -6 3 9.70 2.90
-23 -6 -3 7.50 3.80
23 -7 0 -1.10 2.10
23 7 0 4.00 2.70
23 7 1 -0.20 2.60
23 -7 1 -1.00 2.20
23 7 -1 0.10 2.40
-23 -7 -1 1.90 3.60
23 7 2 1.20 2.80
23 7 -2 4.60 2.60
-23 -7 -2 -3.90 3.30
23 -7 2 0.20 2.30
23 8 0 -0.80 2.50
23 -8 0 1.10 2.20
23 8 1 5.50 3.00
23 -8 1 6.50 2.60
23 8 -1 5.30 2.80
-23 -8 -1 4.30 3.80
23 8 2 2.40 2.90
-23 -8 -2 1.10 3.50
23 -8 2 1.00 2.30
23 8 -2 1.40 2.50
23 9 0 8.60 3.10
23 9 1 3.20 3.00
-23 -9 -1 -1.50 3.50
23 -9 1 5.40 2.50
23 9 -1 3.20 2.80
24 0 0 11.10 2.90
24 0 -1 6.40 2.50
24 0 1 7.10 2.90
24 0 2 1.70 2.60
24 0 -2 1.40 2.20
24 1 0 -1.00 2.20
24 -1 0 0.30 2.40
24 1 1 0.80 2.50
24 -1 -1 -0.30 2.20
24 1 -1 -2.00 2.10
24 -1 1 -0.10 2.40
24 -1 -2 1.10 2.20
24 1 2 -0.60 2.60
24 1 -2 0.10 2.20
24 -1 2 2.60 2.70
24 -2 0 2.50 2.20
24 2 0 -2.90 2.20
24 2 1 -0.50 2.40
24 -2 -1 -0.60 2.20
24 -2 1 1.50 2.40
24 2 -1 5.40 2.50
24 -2 -2 -2.10 2.10
24 2 2 -4.20 2.40
24 -2 2 0.10 2.40
24 2 -2 -1.60 2.10
-24 -2 -2 1.30 4.10
24 -3 0 1.40 2.30
24 3 0 2.50 2.50
24 -3 -1 2.60 2.40
24 3 1 -1.10 2.50
24 3 -1 0.70 2.40
24 -3 1 -2.60 2.30
24 -3 -2 -0.40 2.20
24 3 2 2.60 2.90
24 3 -2 0.40 2.40
24 -3 2 0.60 2.60
-24 -3 -2 4.00 3.60
24 -4 0 3.00 2.30
24 4 0 4.00 2.80
24 -4 -1 -0.80 2.20
24 4 1 3.80 2.80
24 4 -1 2.80 2.50
24 -4 1 3.60 2.50
24 5 0 0.50 2.60
24 -5 0 2.70 2.40
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 41756
_shelx_res_file
;
TITL be05a_a.res in P2(1)2(1)2
be05a.res
created by SHELXL-2019/2 at 12:53:03 on 02-Aug-2023
REM Old TITL BE05a in P21212 #18
REM SHELXT solution in P2(1)2(1)2
REM R1 0.143, Rweak 0.024, Alpha 0.001, Orientation as input
REM Flack x = -0.412 ( 0.756 ) from Parsons' quotients
REM Formula found by SHELXT: C38 O6
CELL 0.71073 18.3964 20.2481 8.9338 90 90 90
ZERR 8 0.0032 0.0036 0.0016 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM 0.5-X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O
UNIT 160 208 16
EQIV $1 1-X,1-Y,+Z
DFIX 0.88 0.015 O1 H1 O2 H2 O1A H1A
SADI 0.005 C18A C19B C19A C18A
SADI 0.005 C20A C19B C20A C19A
RIGU C18A C19A C19B C20A
L.S. 20
PLAN 10 0 0
SIZE 0.06 0.16 0.752
TEMP -173.17
HTAB O1 O1_$1
HTAB O2 O2_$1
HTAB O1A O2A_$1
CONF
BOND $H
LIST 4
MORE -1
fmap 2
acta 50
OMIT 2 0 0
OMIT 0 2 0
REM
REM
REM
WGHT 0.057000 0.271900
FVAR 0.24205 0.66893
O1 3 0.564236 0.466746 0.767445 11.00000 0.03273 0.03546 =
0.03130 -0.00209 0.00143 0.01167
H1 2 0.519000 0.479735 0.773786 10.50000 -1.50000
O2 3 0.554513 0.457012 0.519505 11.00000 0.02781 0.02452 =
0.03280 0.00232 -0.00599 0.00435
H2 2 0.520578 0.485472 0.540060 10.50000 -1.50000
C1 1 0.585543 0.443257 0.643095 11.00000 0.02325 0.02204 =
0.02736 0.00336 0.00297 -0.00092
C2 1 0.654093 0.400616 0.639304 11.00000 0.02240 0.02507 =
0.02696 0.00277 0.00118 0.00376
C3 1 0.717453 0.449812 0.665544 11.00000 0.02440 0.03606 =
0.04151 0.00714 -0.00275 -0.00226
AFIX 137
H3A 2 0.718685 0.482103 0.583872 11.00000 -1.50000
H3B 2 0.763564 0.425609 0.668450 11.00000 -1.50000
H3C 2 0.710142 0.472805 0.760888 11.00000 -1.50000
AFIX 0
C4 1 0.664975 0.368951 0.484384 11.00000 0.02512 0.03394 =
0.02993 0.00639 0.00676 0.00880
AFIX 23
H4A 2 0.658364 0.403283 0.406667 11.00000 -1.20000
H4B 2 0.715551 0.352570 0.476945 11.00000 -1.20000
AFIX 0
C5 1 0.613391 0.312318 0.452443 11.00000 0.03521 0.03355 =
0.02661 -0.00386 0.00437 0.01032
AFIX 23
H5A 2 0.626279 0.292022 0.355183 11.00000 -1.20000
H5B 2 0.563210 0.329632 0.444528 11.00000 -1.20000
AFIX 0
C6 1 0.616143 0.259671 0.574524 11.00000 0.03271 0.02578 =
0.03661 -0.00093 0.00246 0.00514
AFIX 23
H6A 2 0.664588 0.238388 0.573209 11.00000 -1.20000
H6B 2 0.579441 0.225281 0.552315 11.00000 -1.20000
AFIX 0
C7 1 0.601740 0.287820 0.732706 11.00000 0.02349 0.02600 =
0.03030 0.00315 0.00512 0.00567
C8 1 0.656394 0.344974 0.759428 11.00000 0.02108 0.02749 =
0.02594 0.00081 0.00087 0.00899
AFIX 13
H8 2 0.705269 0.324129 0.746452 11.00000 -1.20000
AFIX 0
C9 1 0.521966 0.310552 0.743697 11.00000 0.02524 0.02714 =
0.03791 0.00264 0.00285 0.00209
AFIX 137
H9A 2 0.513496 0.330801 0.841793 11.00000 -1.50000
H9B 2 0.489747 0.272387 0.731479 11.00000 -1.50000
H9C 2 0.511930 0.342923 0.664809 11.00000 -1.50000
AFIX 0
C10 1 0.654832 0.366950 0.923957 11.00000 0.03208 0.03343 =
0.02711 0.00100 0.00010 0.00593
AFIX 23
H10C 2 0.684534 0.407317 0.936953 11.00000 -1.20000
H10D 2 0.604316 0.377093 0.954461 11.00000 -1.20000
AFIX 0
C11 1 0.685034 0.311625 1.020121 11.00000 0.04125 0.04392 =
0.02625 0.00413 0.00434 0.01067
AFIX 23
H11C 2 0.737941 0.307626 1.001996 11.00000 -1.20000
H11D 2 0.677905 0.322860 1.126967 11.00000 -1.20000
AFIX 0
C12 1 0.649194 0.246367 0.987978 11.00000 0.03688 0.03445 =
0.03084 0.00863 0.00902 0.01423
C13 1 0.612153 0.234188 0.853456 11.00000 0.02429 0.03038 =
0.04265 0.00820 0.01329 0.00863
C14 1 0.581014 0.172131 0.834595 11.00000 0.03309 0.03409 =
0.05777 0.00858 0.01215 0.00502
AFIX 43
H14 2 0.555181 0.162760 0.745003 11.00000 -1.20000
AFIX 0
C15 1 0.586888 0.123010 0.944954 11.00000 0.04099 0.02749 =
0.07512 0.01311 0.01976 0.00243
AFIX 43
H15 2 0.565106 0.081078 0.928701 11.00000 -1.20000
AFIX 0
C16 1 0.623870 0.134823 1.076687 11.00000 0.05608 0.04253 =
0.04371 0.01394 0.02301 0.01867
C17 1 0.653898 0.196412 1.096713 11.00000 0.05250 0.04171 =
0.03447 0.00772 0.01376 0.02037
AFIX 43
H17 2 0.678779 0.205523 1.187577 11.00000 -1.20000
AFIX 0
C18 1 0.634236 0.080879 1.195418 11.00000 0.07999 0.04740 =
0.05693 0.01668 0.02439 0.01893
AFIX 23
H18E 2 0.642602 0.038240 1.143999 11.00000 -1.20000
H18F 2 0.678417 0.091157 1.254243 11.00000 -1.20000
AFIX 0
C19 1 0.574086 0.073334 1.296882 11.00000 0.05405 0.06849 =
0.06217 0.02824 0.00875 0.00516
AFIX 43
H19 2 0.527301 0.069147 1.252872 11.00000 -1.20000
AFIX 0
C20 1 0.576755 0.071635 1.440970 11.00000 0.06934 0.08754 =
0.05456 0.02079 0.01155 0.00340
AFIX 93
H20E 2 0.622148 0.075599 1.490870 11.00000 -1.20000
H20F 2 0.533331 0.066420 1.497293 11.00000 -1.20000
AFIX 0
O1A 3 0.403940 0.504555 0.124887 11.00000 0.02761 0.02530 =
0.03559 0.00123 0.00277 -0.00421
H1A 2 0.442397 0.529618 0.119052 11.00000 -1.50000
O2A 3 0.479656 0.420116 0.085590 11.00000 0.02102 0.03250 =
0.03935 -0.00166 0.00382 -0.00031
C1A 1 0.416451 0.442944 0.101427 11.00000 0.02193 0.03039 =
0.01947 0.00040 0.00017 0.00093
C2A 1 0.351194 0.397324 0.083576 11.00000 0.02231 0.02657 =
0.02323 -0.00089 0.00057 -0.00100
C3A 1 0.349031 0.380419 -0.084871 11.00000 0.02749 0.03473 =
0.02457 -0.00089 0.00091 -0.00073
AFIX 137
H3AA 2 0.339858 0.420707 -0.142653 11.00000 -1.50000
H3AB 2 0.310110 0.348443 -0.103780 11.00000 -1.50000
H3AC 2 0.395753 0.361376 -0.115109 11.00000 -1.50000
AFIX 0
C4A 1 0.278588 0.432181 0.120452 11.00000 0.01999 0.02566 =
0.02873 0.00014 -0.00212 0.00094
AFIX 23
H4AA 2 0.278072 0.475876 0.070739 11.00000 -1.20000
H4AB 2 0.238208 0.405831 0.078033 11.00000 -1.20000
AFIX 0
C5A 1 0.264923 0.441982 0.287204 11.00000 0.02075 0.03042 =
0.02909 -0.00141 0.00338 0.00403
AFIX 23
H5AA 2 0.215456 0.460090 0.302038 11.00000 -1.20000
H5AB 2 0.300194 0.474431 0.327153 11.00000 -1.20000
AFIX 0
C6A 1 0.272160 0.377308 0.373365 11.00000 0.02337 0.02656 =
0.02757 -0.00301 0.00303 0.00098
AFIX 23
H6AA 2 0.233167 0.346746 0.341191 11.00000 -1.20000
H6AB 2 0.265497 0.386121 0.481498 11.00000 -1.20000
AFIX 0
C7A 1 0.346531 0.343830 0.348961 11.00000 0.02046 0.02243 =
0.02241 -0.00154 -0.00150 -0.00199
C8A 1 0.356570 0.333168 0.178059 11.00000 0.01908 0.02451 =
0.02322 -0.00178 -0.00029 -0.00237
AFIX 13
H8A 2 0.313473 0.306353 0.147075 11.00000 -1.20000
AFIX 0
C9A 1 0.406329 0.388528 0.416921 11.00000 0.02734 0.02797 =
0.02730 0.00077 -0.00358 -0.00459
AFIX 137
H9AA 2 0.454279 0.371722 0.388055 11.00000 -1.50000
H9AB 2 0.402091 0.388446 0.526269 11.00000 -1.50000
H9AC 2 0.400462 0.433702 0.379449 11.00000 -1.50000
AFIX 0
C10A 1 0.422291 0.288524 0.146278 11.00000 0.02601 0.03033 =
0.02717 -0.00272 0.00283 0.00497
AFIX 23
H10A 2 0.431446 0.286469 0.037178 11.00000 -1.20000
H10B 2 0.466155 0.306707 0.195500 11.00000 -1.20000
AFIX 0
C11A 1 0.406374 0.219389 0.206470 11.00000 0.03670 0.02756 =
0.03512 0.00076 0.00193 0.00733
AFIX 23
H11A 2 0.368715 0.198306 0.143358 11.00000 -1.20000
H11B 2 0.451019 0.192244 0.199876 11.00000 -1.20000
AFIX 0
C12A 1 0.380583 0.220873 0.366544 11.00000 0.02197 0.02725 =
0.03188 0.00039 0.00043 -0.00160
C13A 1 0.350799 0.277478 0.431859 11.00000 0.01832 0.02618 =
0.02712 -0.00113 -0.00418 -0.00310
C14A 1 0.329512 0.273790 0.582023 11.00000 0.02664 0.02558 =
0.03072 -0.00465 0.00068 -0.00423
AFIX 43
H14A 2 0.309260 0.311797 0.628374 11.00000 -1.20000
AFIX 0
C15A 1 0.337066 0.216315 0.665389 11.00000 0.03133 0.03301 =
0.02873 0.00308 0.00313 -0.00897
AFIX 43
H15A 2 0.322021 0.215635 0.767102 11.00000 -1.20000
AFIX 0
C16A 1 0.366404 0.159886 0.601329 11.00000 0.03115 0.02717 =
0.03536 0.00513 0.00064 -0.00473
C17A 1 0.387024 0.163016 0.452429 11.00000 0.02651 0.02416 =
0.04356 0.00142 0.00028 -0.00084
AFIX 43
H17A 2 0.406303 0.124501 0.406476 11.00000 -1.20000
AFIX 0
C18A 1 0.377164 0.095999 0.689334 11.00000 0.06329 0.03200 =
0.04832 0.00798 0.00972 0.00018
PART 1
AFIX 23
H18A 2 0.365848 0.058535 0.622049 21.00000 -1.20000
H18B 2 0.429247 0.092575 0.716117 21.00000 -1.20000
AFIX 23
PART 2
H18C 2 0.332193 0.069420 0.680638 -21.00000 -1.20000
H18D 2 0.416742 0.070588 0.641157 -21.00000 -1.20000
AFIX 0
PART 1
C19A 1 0.334943 0.088000 0.824864 21.00000 0.03909 0.02246 =
0.03952 0.00008 0.00745 -0.00540
AFIX 43
H19A 2 0.283597 0.088146 0.813523 21.00000 -1.20000
AFIX 0
PART 2
C19B 1 0.394189 0.102882 0.844976 -21.00000 0.05475 0.06589 =
0.06265 0.02562 -0.01460 -0.02447
AFIX 43
H19B 2 0.437014 0.127386 0.866117 -21.00000 -1.20000
AFIX 0
PART 0
C20A 1 0.359707 0.080549 0.961992 11.00000 0.07260 0.04072 =
0.04431 0.00333 -0.00492 -0.00713
PART 1
AFIX 93
H20A 2 0.410601 0.080027 0.979977 21.00000 -1.20000
H20B 2 0.326695 0.075693 1.043019 21.00000 -1.20000
AFIX 93
PART 2
H20C 2 0.316391 0.055587 0.949704 -21.00000 -1.20000
H20D 2 0.377897 0.089238 1.059547 -21.00000 -1.20000
AFIX 0
HKLF 4
REM be05a_a.res in P2(1)2(1)2
REM wR2 = 0.1338, GooF = S = 1.017, Restrained GooF = 1.019 for all data
REM R1 = 0.0552 for 5374 Fo > 4sig(Fo) and 0.1048 for all 8260 data
REM 420 parameters refined using 20 restraints
END
WGHT 0.0570 0.2719
REM Highest difference peak 0.354, deepest hole -0.248, 1-sigma level 0.047
Q1 1 0.5821 0.0692 1.1606 11.00000 0.05 0.35
Q2 1 0.6199 0.0991 1.3429 11.00000 0.05 0.26
Q3 1 0.5795 0.1228 1.0489 11.00000 0.05 0.22
Q4 1 0.6165 0.1980 0.8266 11.00000 0.05 0.21
Q5 1 0.3489 0.3456 0.2831 11.00000 0.05 0.20
Q6 1 0.3380 0.1807 0.6268 11.00000 0.05 0.19
Q7 1 0.6140 0.1790 1.0776 11.00000 0.05 0.19
Q8 1 0.6574 0.0385 1.3920 11.00000 0.05 0.19
Q9 1 0.6220 0.3186 0.7382 11.00000 0.05 0.19
Q10 1 0.3589 -0.0015 0.9587 11.00000 0.05 0.18
;
_shelx_res_checksum 61657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.56424(13) 0.46675(12) 0.7674(3) 0.0332(6) Uani d 1 . .
H H1 0.5190(18) 0.480(4) 0.774(9) 0.050 Uiso d 0.5 . .
O O2 0.55451(13) 0.45701(11) 0.5195(3) 0.0284(6) Uani d 1 . .
H H2 0.521(4) 0.485(3) 0.540(8) 0.043 Uiso d 0.5 . .
C C1 0.58554(18) 0.44326(15) 0.6431(4) 0.0242(7) Uani d 1 . .
C C2 0.65409(18) 0.40062(15) 0.6393(4) 0.0248(7) Uani d 1 . .
C C3 0.71745(19) 0.44981(18) 0.6655(4) 0.0340(9) Uani d 1 . .
H H3A 0.718685 0.482103 0.583872 0.051 Uiso calc 1 . .
H H3B 0.763564 0.425609 0.668450 0.051 Uiso calc 1 . .
H H3C 0.710142 0.472805 0.760888 0.051 Uiso calc 1 . .
C C4 0.66498(19) 0.36895(17) 0.4844(4) 0.0297(8) Uani d 1 . .
H H4A 0.658364 0.403283 0.406667 0.036 Uiso calc 1 . .
H H4B 0.715551 0.352570 0.476945 0.036 Uiso calc 1 . .
C C5 0.6134(2) 0.31232(17) 0.4524(4) 0.0318(8) Uani d 1 . .
H H5A 0.626279 0.292022 0.355183 0.038 Uiso calc 1 . .
H H5B 0.563210 0.329632 0.444528 0.038 Uiso calc 1 . .
C C6 0.6161(2) 0.25967(17) 0.5745(4) 0.0317(8) Uani d 1 . .
H H6A 0.664588 0.238388 0.573209 0.038 Uiso calc 1 . .
H H6B 0.579441 0.225281 0.552315 0.038 Uiso calc 1 . .
C C7 0.60174(18) 0.28782(16) 0.7327(4) 0.0266(8) Uani d 1 . .
C C8 0.65639(18) 0.34497(15) 0.7594(4) 0.0248(7) Uani d 1 . .
H H8 0.705269 0.324129 0.746452 0.030 Uiso calc 1 . .
C C9 0.52197(18) 0.31055(17) 0.7437(4) 0.0301(8) Uani d 1 . .
H H9A 0.513496 0.330801 0.841793 0.045 Uiso calc 1 . .
H H9B 0.489747 0.272387 0.731479 0.045 Uiso calc 1 . .
H H9C 0.511930 0.342923 0.664809 0.045 Uiso calc 1 . .
C C10 0.6548(2) 0.36695(17) 0.9240(4) 0.0309(8) Uani d 1 . .
H H10C 0.684534 0.407317 0.936953 0.037 Uiso calc 1 . .
H H10D 0.604316 0.377093 0.954461 0.037 Uiso calc 1 . .
C C11 0.6850(2) 0.31163(19) 1.0201(4) 0.0371(9) Uani d 1 . .
H H11C 0.737941 0.307626 1.001996 0.045 Uiso calc 1 . .
H H11D 0.677905 0.322860 1.126967 0.045 Uiso calc 1 . .
C C12 0.6492(2) 0.24637(18) 0.9880(4) 0.0341(9) Uani d 1 . .
C C13 0.61215(19) 0.23419(17) 0.8535(5) 0.0324(8) Uani d 1 . .
C C14 0.5810(2) 0.17213(18) 0.8346(5) 0.0416(10) Uani d 1 . .
H H14 0.555181 0.162760 0.745003 0.050 Uiso calc 1 . .
C C15 0.5869(2) 0.12301(19) 0.9450(6) 0.0479(11) Uani d 1 . .
H H15 0.565106 0.081078 0.928701 0.057 Uiso calc 1 . .
C C16 0.6239(2) 0.1348(2) 1.0767(5) 0.0474(11) Uani d 1 . .
C C17 0.6539(2) 0.19641(19) 1.0967(4) 0.0429(10) Uani d 1 . .
H H17 0.678779 0.205523 1.187577 0.051 Uiso calc 1 . .
C C18 0.6342(3) 0.0809(2) 1.1954(5) 0.0614(14) Uani d 1 . .
H H18E 0.642602 0.038240 1.143999 0.074 Uiso calc 1 . .
H H18F 0.678417 0.091157 1.254243 0.074 Uiso calc 1 . .
C C19 0.5741(3) 0.0733(2) 1.2969(6) 0.0616(14) Uani d 1 . .
H H19 0.527301 0.069147 1.252872 0.074 Uiso calc 1 . .
C C20 0.5768(3) 0.0716(3) 1.4410(6) 0.0705(15) Uani d 1 . .
H H20E 0.622148 0.075599 1.490870 0.085 Uiso calc 1 . .
H H20F 0.533331 0.066420 1.497293 0.085 Uiso calc 1 . .
O O1A 0.40394(13) 0.50455(12) 0.1249(3) 0.0295(6) Uani d 1 . .
H H1A 0.4424(15) 0.5296(17) 0.119(4) 0.044 Uiso d 1 . .
O O2A 0.47966(12) 0.42012(12) 0.0856(3) 0.0310(6) Uani d 1 . .
C C1A 0.41645(18) 0.44294(16) 0.1014(3) 0.0239(7) Uani d 1 . .
C C2A 0.35119(18) 0.39732(16) 0.0836(4) 0.0240(7) Uani d 1 . .
C C3A 0.34903(19) 0.38042(17) -0.0849(4) 0.0289(8) Uani d 1 . .
H H3AA 0.339858 0.420707 -0.142653 0.043 Uiso calc 1 . .
H H3AB 0.310110 0.348443 -0.103780 0.043 Uiso calc 1 . .
H H3AC 0.395753 0.361376 -0.115109 0.043 Uiso calc 1 . .
C C4A 0.27859(17) 0.43218(17) 0.1205(4) 0.0248(7) Uani d 1 . .
H H4AA 0.278072 0.475876 0.070739 0.030 Uiso calc 1 . .
H H4AB 0.238208 0.405831 0.078033 0.030 Uiso calc 1 . .
C C5A 0.26492(18) 0.44198(17) 0.2872(4) 0.0268(8) Uani d 1 . .
H H5AA 0.215456 0.460090 0.302038 0.032 Uiso calc 1 . .
H H5AB 0.300194 0.474431 0.327153 0.032 Uiso calc 1 . .
C C6A 0.27216(17) 0.37731(16) 0.3734(4) 0.0258(7) Uani d 1 . .
H H6AA 0.233167 0.346746 0.341191 0.031 Uiso calc 1 . .
H H6AB 0.265497 0.386121 0.481498 0.031 Uiso calc 1 . .
C C7A 0.34653(17) 0.34383(15) 0.3490(4) 0.0218(7) Uani d 1 . .
C C8A 0.35657(17) 0.33317(16) 0.1781(3) 0.0223(7) Uani d 1 . .
H H8A 0.313473 0.306353 0.147075 0.027 Uiso calc 1 . .
C C9A 0.40633(18) 0.38853(17) 0.4169(4) 0.0275(8) Uani d 1 . .
H H9AA 0.454279 0.371722 0.388055 0.041 Uiso calc 1 . .
H H9AB 0.402091 0.388446 0.526269 0.041 Uiso calc 1 . .
H H9AC 0.400462 0.433702 0.379449 0.041 Uiso calc 1 . .
C C10A 0.42229(18) 0.28852(16) 0.1463(4) 0.0278(7) Uani d 1 . .
H H10A 0.431446 0.286469 0.037178 0.033 Uiso calc 1 . .
H H10B 0.466155 0.306707 0.195500 0.033 Uiso calc 1 . .
C C11A 0.4064(2) 0.21939(17) 0.2065(4) 0.0331(9) Uani d 1 . .
H H11A 0.368715 0.198306 0.143358 0.040 Uiso calc 1 . .
H H11B 0.451019 0.192244 0.199876 0.040 Uiso calc 1 . .
C C12A 0.38058(18) 0.22087(17) 0.3665(4) 0.0270(8) Uani d 1 . .
C C13A 0.35080(18) 0.27748(15) 0.4319(4) 0.0239(7) Uani d 1 . .
C C14A 0.32951(18) 0.27379(16) 0.5820(4) 0.0276(8) Uani d 1 . .
H H14A 0.309260 0.311797 0.628374 0.033 Uiso calc 1 . .
C C15A 0.33707(19) 0.21632(17) 0.6654(4) 0.0310(8) Uani d 1 . .
H H15A 0.322021 0.215635 0.767102 0.037 Uiso calc 1 . .
C C16A 0.36640(19) 0.15989(17) 0.6013(4) 0.0312(8) Uani d 1 . .
C C17A 0.38702(19) 0.16302(17) 0.4524(4) 0.0314(8) Uani d 1 . .
H H17A 0.406303 0.124501 0.406476 0.038 Uiso calc 1 . .
C C18A 0.3772(3) 0.0960(2) 0.6893(5) 0.0479(11) Uani d 1 . .
H H18A 0.365848 0.058535 0.622049 0.057 Uiso calc 0.669(11) A 1
H H18B 0.429247 0.092575 0.716117 0.057 Uiso calc 0.669(11) A 1
H H18C 0.332193 0.069420 0.680638 0.057 Uiso calc 0.331(11) A 2
H H18D 0.416742 0.070588 0.641157 0.057 Uiso calc 0.331(11) A 2
C C19A 0.3349(3) 0.0880(2) 0.8249(6) 0.0337(17) Uani d 0.669(11) A 1
H H19A 0.283597 0.088146 0.813523 0.040 Uiso calc 0.669(11) A 1
C C19B 0.3942(7) 0.1029(7) 0.8450(8) 0.061(5) Uani d 0.331(11) A 2
H H19B 0.437014 0.127386 0.866117 0.073 Uiso calc 0.331(11) A 2
C C20A 0.3597(3) 0.0805(2) 0.9620(5) 0.0525(12) Uani d 1 . .
H H20A 0.410601 0.080027 0.979977 0.063 Uiso calc 0.669(11) A 1
H H20B 0.326695 0.075693 1.043019 0.063 Uiso calc 0.669(11) A 1
H H20C 0.316391 0.055587 0.949704 0.063 Uiso calc 0.331(11) A 2
H H20D 0.377897 0.089238 1.059547 0.063 Uiso calc 0.331(11) A 2
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
O1 0.0327(14) 0.0355(14) 0.0313(14) 0.0117(11) 0.0014(12) -0.0021(12)
O2 0.0278(14) 0.0245(12) 0.0328(14) 0.0044(10) -0.0060(11) 0.0023(11)
C1 0.0232(17) 0.0220(16) 0.0274(18) -0.0009(13) 0.0030(16) 0.0034(15)
C2 0.0224(16) 0.0251(16) 0.0270(17) 0.0038(14) 0.0012(16) 0.0028(15)
C3 0.0244(18) 0.036(2) 0.042(2) -0.0023(15) -0.0028(17) 0.0071(18)
C4 0.0251(19) 0.0339(19) 0.0299(19) 0.0088(15) 0.0068(16) 0.0064(16)
C5 0.035(2) 0.0336(19) 0.0266(19) 0.0103(16) 0.0044(17) -0.0039(16)
C6 0.033(2) 0.0258(17) 0.037(2) 0.0051(14) 0.0025(17) -0.0009(16)
C7 0.0235(18) 0.0260(17) 0.0303(19) 0.0057(14) 0.0051(15) 0.0031(16)
C8 0.0211(17) 0.0275(17) 0.0259(17) 0.0090(14) 0.0009(15) 0.0008(15)
C9 0.0252(18) 0.0271(17) 0.038(2) 0.0021(14) 0.0028(17) 0.0026(16)
C10 0.032(2) 0.0334(19) 0.0271(18) 0.0059(16) 0.0001(17) 0.0010(16)
C11 0.041(2) 0.044(2) 0.026(2) 0.0107(17) 0.0043(17) 0.0041(18)
C12 0.037(2) 0.0344(19) 0.031(2) 0.0142(17) 0.0090(19) 0.0086(16)
C13 0.0243(18) 0.0304(18) 0.043(2) 0.0086(15) 0.0133(18) 0.0082(17)
C14 0.033(2) 0.034(2) 0.058(3) 0.0050(16) 0.012(2) 0.009(2)
C15 0.041(2) 0.0275(19) 0.075(3) 0.0024(17) 0.020(2) 0.013(2)
C16 0.056(3) 0.043(2) 0.044(2) 0.019(2) 0.023(2) 0.014(2)
C17 0.052(3) 0.042(2) 0.034(2) 0.020(2) 0.014(2) 0.0077(19)
C18 0.080(4) 0.047(3) 0.057(3) 0.019(2) 0.024(3) 0.017(2)
C19 0.054(3) 0.068(3) 0.062(3) 0.005(2) 0.009(3) 0.028(3)
C20 0.069(4) 0.088(4) 0.055(3) 0.003(3) 0.012(3) 0.021(3)
O1A 0.0276(13) 0.0253(12) 0.0356(14) -0.0042(10) 0.0028(12) 0.0012(11)
O2A 0.0210(12) 0.0325(13) 0.0393(14) -0.0003(10) 0.0038(11) -0.0017(12)
C1A 0.0219(17) 0.0304(18) 0.0195(17) 0.0009(13) 0.0002(14) 0.0004(14)
C2A 0.0223(17) 0.0266(16) 0.0232(17) -0.0010(14) 0.0006(15) -0.0009(14)
C3A 0.0275(18) 0.0347(18) 0.0246(17) -0.0007(15) 0.0009(16) -0.0009(16)
C4A 0.0200(16) 0.0257(16) 0.0287(19) 0.0009(13) -0.0021(15) 0.0001(15)
C5A 0.0207(17) 0.0304(19) 0.0291(18) 0.0040(13) 0.0034(15) -0.0014(16)
C6A 0.0234(17) 0.0266(17) 0.0276(18) 0.0010(13) 0.0030(15) -0.0030(16)
C7A 0.0205(16) 0.0224(15) 0.0224(16) -0.0020(13) -0.0015(15) -0.0015(14)
C8A 0.0191(16) 0.0245(16) 0.0232(17) -0.0024(13) -0.0003(14) -0.0018(14)
C9A 0.0273(18) 0.0280(17) 0.0273(18) -0.0046(14) -0.0036(15) 0.0008(15)
C10A 0.0260(18) 0.0303(18) 0.0272(17) 0.0050(14) 0.0028(16) -0.0027(16)
C11A 0.037(2) 0.0276(18) 0.035(2) 0.0073(15) 0.0019(17) 0.0008(16)
C12A 0.0220(17) 0.0272(17) 0.0319(19) -0.0016(13) 0.0004(16) 0.0004(16)
C13A 0.0183(16) 0.0262(16) 0.0271(17) -0.0031(13) -0.0042(15) -0.0011(14)
C14A 0.0266(19) 0.0256(17) 0.0307(19) -0.0042(14) 0.0007(15) -0.0047(15)
C15A 0.031(2) 0.0330(19) 0.0287(19) -0.0090(15) 0.0031(16) 0.0031(16)
C16A 0.031(2) 0.0272(18) 0.035(2) -0.0047(14) 0.0006(16) 0.0051(16)
C17A 0.0265(18) 0.0242(17) 0.044(2) -0.0008(14) 0.0003(17) 0.0014(17)
C18A 0.063(3) 0.032(2) 0.048(2) 0.0002(19) 0.010(2) 0.0080(19)
C19A 0.039(4) 0.022(3) 0.040(3) -0.005(2) 0.007(3) 0.000(2)
C19B 0.055(9) 0.066(9) 0.063(6) -0.024(7) -0.015(6) 0.026(6)
C20A 0.073(3) 0.041(2) 0.044(2) -0.007(2) -0.005(2) 0.003(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.3320
-1.00 2.00 1.00 0.2520
-1.00 1.00 0.00 0.0410
1.00 -1.00 0.00 0.0300
1.00 2.00 0.00 0.0790
-1.00 -2.00 0.00 0.0570
1.00 2.00 -1.00 0.1230
-1.00 -2.00 1.00 0.2670
2.00 2.00 1.00 0.2560
-2.00 -2.00 -1.00 0.1180
-1.00 -1.00 2.00 0.3550
-1.00 0.00 1.00 0.3390
1.00 -2.00 -2.00 0.1180
2.00 -1.00 0.00 0.0300
2.00 1.00 0.00 0.0730
-2.00 1.00 0.00 0.0230
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 118(5) ?
C1 O2 H2 . . 106(5) ?
O1 C1 O2 . . 122.5(3) ?
O1 C1 C2 . . 119.0(3) ?
O2 C1 C2 . . 118.3(3) ?
C1 C2 C3 . . 104.7(3) ?
C1 C2 C4 . . 111.3(3) ?
C1 C2 C8 . . 114.6(3) ?
C3 C2 C8 . . 109.9(3) ?
C4 C2 C3 . . 107.8(3) ?
C4 C2 C8 . . 108.4(3) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 108.8 ?
C2 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
C5 C4 C2 . . 113.8(3) ?
C5 C4 H4A . . 108.8 ?
C5 C4 H4B . . 108.8 ?
C4 C5 H5A . . 109.2 ?
C4 C5 H5B . . 109.2 ?
C4 C5 C6 . . 111.9(3) ?
H5A C5 H5B . . 107.9 ?
C6 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
C5 C6 H6A . . 109.0 ?
C5 C6 H6B . . 109.0 ?
C5 C6 C7 . . 112.9(3) ?
H6A C6 H6B . . 107.8 ?
C7 C6 H6A . . 109.0 ?
C7 C6 H6B . . 109.0 ?
C6 C7 C8 . . 107.7(3) ?
C9 C7 C6 . . 109.4(3) ?
C9 C7 C8 . . 112.6(3) ?
C9 C7 C13 . . 106.5(3) ?
C13 C7 C6 . . 111.0(3) ?
C13 C7 C8 . . 109.7(3) ?
C2 C8 H8 . . 104.5 ?
C7 C8 C2 . . 114.6(3) ?
C7 C8 H8 . . 104.5 ?
C10 C8 C2 . . 116.7(3) ?
C10 C8 C7 . . 110.6(3) ?
C10 C8 H8 . . 104.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10C . . 109.9 ?
C8 C10 H10D . . 109.9 ?
H10C C10 H10D . . 108.3 ?
C11 C10 C8 . . 108.7(3) ?
C11 C10 H10C . . 109.9 ?
C11 C10 H10D . . 109.9 ?
C10 C11 H11C . . 109.1 ?
C10 C11 H11D . . 109.1 ?
H11C C11 H11D . . 107.9 ?
C12 C11 C10 . . 112.3(3) ?
C12 C11 H11C . . 109.1 ?
C12 C11 H11D . . 109.1 ?
C13 C12 C11 . . 122.0(3) ?
C13 C12 C17 . . 119.7(4) ?
C17 C12 C11 . . 118.3(4) ?
C12 C13 C7 . . 122.4(3) ?
C14 C13 C7 . . 120.0(4) ?
C14 C13 C12 . . 117.5(3) ?
C13 C14 H14 . . 119.2 ?
C13 C14 C15 . . 121.5(4) ?
C15 C14 H14 . . 119.2 ?
C14 C15 H15 . . 119.5 ?
C16 C15 C14 . . 120.9(4) ?
C16 C15 H15 . . 119.5 ?
C15 C16 C18 . . 121.8(4) ?
C17 C16 C15 . . 117.8(4) ?
C17 C16 C18 . . 120.4(4) ?
C12 C17 H17 . . 118.7 ?
C16 C17 C12 . . 122.5(4) ?
C16 C17 H17 . . 118.7 ?
C16 C18 H18E . . 108.6 ?
C16 C18 H18F . . 108.6 ?
H18E C18 H18F . . 107.6 ?
C19 C18 C16 . . 114.6(4) ?
C19 C18 H18E . . 108.6 ?
C19 C18 H18F . . 108.6 ?
C18 C19 H19 . . 116.5 ?
C20 C19 C18 . . 127.1(6) ?
C20 C19 H19 . . 116.5 ?
C19 C20 H20E . . 120.0 ?
C19 C20 H20F . . 120.0 ?
H20E C20 H20F . . 120.0 ?
C1A O1A H1A . . 114(3) ?
O1A C1A C2A . . 117.7(3) ?
O2A C1A O1A . . 122.7(3) ?
O2A C1A C2A . . 119.6(3) ?
C1A C2A C3A . . 104.9(3) ?
C1A C2A C4A . . 112.4(3) ?
C1A C2A C8A . . 113.6(3) ?
C3A C2A C4A . . 106.7(3) ?
C3A C2A C8A . . 110.3(3) ?
C4A C2A C8A . . 108.7(3) ?
C2A C3A H3AA . . 109.5 ?
C2A C3A H3AB . . 109.5 ?
C2A C3A H3AC . . 109.5 ?
H3AA C3A H3AB . . 109.5 ?
H3AA C3A H3AC . . 109.5 ?
H3AB C3A H3AC . . 109.5 ?
C2A C4A H4AA . . 108.7 ?
C2A C4A H4AB . . 108.7 ?
H4AA C4A H4AB . . 107.6 ?
C5A C4A C2A . . 114.2(3) ?
C5A C4A H4AA . . 108.7 ?
C5A C4A H4AB . . 108.7 ?
C4A C5A H5AA . . 109.3 ?
C4A C5A H5AB . . 109.3 ?
C4A C5A C6A . . 111.5(3) ?
H5AA C5A H5AB . . 108.0 ?
C6A C5A H5AA . . 109.3 ?
C6A C5A H5AB . . 109.3 ?
C5A C6A H6AA . . 109.1 ?
C5A C6A H6AB . . 109.1 ?
C5A C6A C7A . . 112.6(3) ?
H6AA C6A H6AB . . 107.8 ?
C7A C6A H6AA . . 109.1 ?
C7A C6A H6AB . . 109.1 ?
C6A C7A C8A . . 107.8(3) ?
C6A C7A C9A . . 108.5(3) ?
C9A C7A C8A . . 112.5(3) ?
C13A C7A C6A . . 111.2(3) ?
C13A C7A C8A . . 110.3(3) ?
C13A C7A C9A . . 106.6(3) ?
C2A C8A C7A . . 114.2(3) ?
C2A C8A H8A . . 104.7 ?
C7A C8A H8A . . 104.7 ?
C10A C8A C2A . . 116.2(3) ?
C10A C8A C7A . . 110.9(3) ?
C10A C8A H8A . . 104.7 ?
C7A C9A H9AA . . 109.5 ?
C7A C9A H9AB . . 109.5 ?
C7A C9A H9AC . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
C8A C10A H10A . . 109.9 ?
C8A C10A H10B . . 109.9 ?
H10A C10A H10B . . 108.3 ?
C11A C10A C8A . . 108.9(3) ?
C11A C10A H10A . . 109.9 ?
C11A C10A H10B . . 109.9 ?
C10A C11A H11A . . 109.2 ?
C10A C11A H11B . . 109.2 ?
H11A C11A H11B . . 107.9 ?
C12A C11A C10A . . 112.1(3) ?
C12A C11A H11A . . 109.2 ?
C12A C11A H11B . . 109.2 ?
C13A C12A C11A . . 122.4(3) ?
C13A C12A C17A . . 119.2(3) ?
C17A C12A C11A . . 118.4(3) ?
C12A C13A C7A . . 122.4(3) ?
C12A C13A C14A . . 117.8(3) ?
C14A C13A C7A . . 119.6(3) ?
C13A C14A H14A . . 119.0 ?
C15A C14A C13A . . 122.1(3) ?
C15A C14A H14A . . 119.0 ?
C14A C15A H15A . . 119.7 ?
C16A C15A C14A . . 120.5(3) ?
C16A C15A H15A . . 119.7 ?
C15A C16A C18A . . 122.4(3) ?
C17A C16A C15A . . 117.7(3) ?
C17A C16A C18A . . 119.9(3) ?
C12A C17A H17A . . 118.7 ?
C16A C17A C12A . . 122.7(3) ?
C16A C17A H17A . . 118.7 ?
C16A C18A H18A . . 108.0 ?
C16A C18A H18B . . 108.0 ?
C16A C18A H18C . . 108.2 ?
C16A C18A H18D . . 108.2 ?
H18A C18A H18B . . 107.3 ?
H18C C18A H18D . . 107.3 ?
C19A C18A C16A . . 117.1(4) ?
C19A C18A H18A . . 108.0 ?
C19A C18A H18B . . 108.0 ?
C19B C18A C16A . . 116.5(7) ?
C19B C18A H18C . . 108.2 ?
C19B C18A H18D . . 108.2 ?
C18A C19A H19A . . 116.4 ?
C20A C19A C18A . . 127.3(5) ?
C20A C19A H19A . . 116.4 ?
C18A C19B H19B . . 115.2 ?
C20A C19B C18A . . 129.7(7) ?
C20A C19B H19B . . 115.2 ?
C19A C20A H20A . . 120.0 ?
C19A C20A H20B . . 120.0 ?
C19B C20A H20C . . 120.0 ?
C19B C20A H20D . . 120.0 ?
H20A C20A H20B . . 120.0 ?
H20C C20A H20D . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 H1 . 0.87(2) ?
O1 C1 . 1.270(4) ?
O2 H2 . 0.87(2) ?
O2 C1 . 1.274(4) ?
C1 C2 . 1.529(4) ?
C2 C3 . 1.551(5) ?
C2 C4 . 1.538(5) ?
C2 C8 . 1.557(5) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.516(5) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.526(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.547(5) ?
C7 C8 . 1.551(5) ?
C7 C9 . 1.541(5) ?
C7 C13 . 1.543(5) ?
C8 H8 . 1.0000 ?
C8 C10 . 1.536(5) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
C10 C11 . 1.517(5) ?
C11 H11C . 0.9900 ?
C11 H11D . 0.9900 ?
C11 C12 . 1.504(6) ?
C12 C13 . 1.403(6) ?
C12 C17 . 1.405(5) ?
C13 C14 . 1.391(5) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.405(6) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.380(6) ?
C16 C17 . 1.376(6) ?
C16 C18 . 1.534(6) ?
C17 H17 . 0.9500 ?
C18 H18E . 0.9900 ?
C18 H18F . 0.9900 ?
C18 C19 . 1.439(7) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.289(7) ?
C20 H20E . 0.9500 ?
C20 H20F . 0.9500 ?
O1A H1A . 0.872(19) ?
O1A C1A . 1.286(4) ?
O2A C1A . 1.259(4) ?
C1A C2A . 1.523(5) ?
C2A C3A . 1.544(5) ?
C2A C4A . 1.546(4) ?
C2A C8A . 1.552(4) ?
C3A H3AA . 0.9800 ?
C3A H3AB . 0.9800 ?
C3A H3AC . 0.9800 ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C4A C5A . 1.524(5) ?
C5A H5AA . 0.9900 ?
C5A H5AB . 0.9900 ?
C5A C6A . 1.525(5) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C6A C7A . 1.542(4) ?
C7A C8A . 1.553(4) ?
C7A C9A . 1.548(4) ?
C7A C13A . 1.536(4) ?
C8A H8A . 1.0000 ?
C8A C10A . 1.536(4) ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
C10A C11A . 1.528(5) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11A C12A . 1.507(5) ?
C12A C13A . 1.398(5) ?
C12A C17A . 1.405(5) ?
C13A C14A . 1.400(5) ?
C14A H14A . 0.9500 ?
C14A C15A . 1.389(5) ?
C15A H15A . 0.9500 ?
C15A C16A . 1.387(5) ?
C16A C17A . 1.385(5) ?
C16A C18A . 1.527(5) ?
C17A H17A . 0.9500 ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C18A H18C . 0.9900 ?
C18A H18D . 0.9900 ?
C18A C19A . 1.448(6) ?
C18A C19B . 1.432(8) ?
C19A H19A . 0.9500 ?
C19A C20A . 1.316(6) ?
C19B H19B . 0.9500 ?
C19B C20A . 1.304(8) ?
C20A H20A . 0.9500 ?
C20A H20B . 0.9500 ?
C20A H20C . 0.9500 ?
C20A H20D . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O1 2_665 0.87(2) 1.88(3) 2.720(5) 161(8) yes
O2 H2 O2 2_665 0.87(2) 1.82(3) 2.656(5) 162(7) yes
O1A H1A O2A 2_665 0.872(19) 1.78(2) 2.652(3) 174(4) yes
C10A H10B O2A . 0.99 2.51 2.917(4) 104 yes
C10 H10D O1 . 0.99 2.58 2.969(4) 104 yes
C4 H4B Cg3 4_556 0.99 3.00 3.978(4) 170 yes
C4A H4AB Cg6 4_456 0.99 2.90 3.863(4) 165 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -71.8(4) ?
O1 C1 C2 C4 . . . . 172.0(3) ?
O1 C1 C2 C8 . . . . 48.6(4) ?
O2 C1 C2 C3 . . . . 104.1(3) ?
O2 C1 C2 C4 . . . . -12.1(4) ?
O2 C1 C2 C8 . . . . -135.5(3) ?
C1 C2 C4 C5 . . . . -74.3(3) ?
C1 C2 C8 C7 . . . . 70.0(4) ?
C1 C2 C8 C10 . . . . -61.5(4) ?
C2 C4 C5 C6 . . . . -54.1(4) ?
C2 C8 C10 C11 . . . . -159.1(3) ?
C3 C2 C4 C5 . . . . 171.5(3) ?
C3 C2 C8 C7 . . . . -172.5(3) ?
C3 C2 C8 C10 . . . . 56.0(4) ?
C4 C2 C8 C7 . . . . -54.9(3) ?
C4 C2 C8 C10 . . . . 173.6(3) ?
C4 C5 C6 C7 . . . . 55.1(4) ?
C5 C6 C7 C8 . . . . -54.6(4) ?
C5 C6 C7 C9 . . . . 68.1(4) ?
C5 C6 C7 C13 . . . . -174.7(3) ?
C6 C7 C8 C2 . . . . 55.9(3) ?
C6 C7 C8 C10 . . . . -169.7(3) ?
C6 C7 C13 C12 . . . . 136.5(4) ?
C6 C7 C13 C14 . . . . -46.9(4) ?
C7 C8 C10 C11 . . . . 67.5(4) ?
C7 C13 C14 C15 . . . . -177.4(3) ?
C8 C2 C4 C5 . . . . 52.6(4) ?
C8 C7 C13 C12 . . . . 17.6(4) ?
C8 C7 C13 C14 . . . . -165.9(3) ?
C8 C10 C11 C12 . . . . -51.0(4) ?
C9 C7 C8 C2 . . . . -64.7(4) ?
C9 C7 C8 C10 . . . . 69.7(4) ?
C9 C7 C13 C12 . . . . -104.5(4) ?
C9 C7 C13 C14 . . . . 72.0(4) ?
C10 C11 C12 C13 . . . . 20.5(5) ?
C10 C11 C12 C17 . . . . -160.0(3) ?
C11 C12 C13 C7 . . . . -3.5(5) ?
C11 C12 C13 C14 . . . . 179.9(3) ?
C11 C12 C17 C16 . . . . -179.0(4) ?
C12 C13 C14 C15 . . . . -0.7(5) ?
C13 C7 C8 C2 . . . . 176.8(3) ?
C13 C7 C8 C10 . . . . -48.7(3) ?
C13 C12 C17 C16 . . . . 0.6(6) ?
C13 C14 C15 C16 . . . . 0.1(6) ?
C14 C15 C16 C17 . . . . 0.8(6) ?
C14 C15 C16 C18 . . . . -176.9(4) ?
C15 C16 C17 C12 . . . . -1.1(6) ?
C15 C16 C18 C19 . . . . -84.1(6) ?
C16 C18 C19 C20 . . . . -129.7(6) ?
C17 C12 C13 C7 . . . . 177.0(3) ?
C17 C12 C13 C14 . . . . 0.3(5) ?
C17 C16 C18 C19 . . . . 98.3(6) ?
C18 C16 C17 C12 . . . . 176.6(4) ?
O1A C1A C2A C3A . . . . 107.0(3) ?
O1A C1A C2A C4A . . . . -8.5(4) ?
O1A C1A C2A C8A . . . . -132.5(3) ?
O2A C1A C2A C3A . . . . -69.5(4) ?
O2A C1A C2A C4A . . . . 175.0(3) ?
O2A C1A C2A C8A . . . . 50.9(4) ?
C1A C2A C4A C5A . . . . -75.7(4) ?
C1A C2A C8A C7A . . . . 72.0(4) ?
C1A C2A C8A C10A . . . . -59.2(4) ?
C2A C4A C5A C6A . . . . -53.0(4) ?
C2A C8A C10A C11A . . . . -161.1(3) ?
C3A C2A C4A C5A . . . . 169.8(3) ?
C3A C2A C8A C7A . . . . -170.6(3) ?
C3A C2A C8A C10A . . . . 58.2(4) ?
C4A C2A C8A C7A . . . . -54.0(4) ?
C4A C2A C8A C10A . . . . 174.8(3) ?
C4A C5A C6A C7A . . . . 55.8(4) ?
C5A C6A C7A C8A . . . . -56.6(3) ?
C5A C6A C7A C9A . . . . 65.4(3) ?
C5A C6A C7A C13A . . . . -177.6(3) ?
C6A C7A C8A C2A . . . . 57.0(3) ?
C6A C7A C8A C10A . . . . -169.3(2) ?
C6A C7A C13A C12A . . . . 136.7(3) ?
C6A C7A C13A C14A . . . . -48.3(4) ?
C7A C8A C10A C11A . . . . 66.2(4) ?
C7A C13A C14A C15A . . . . -175.3(3) ?
C8A C2A C4A C5A . . . . 51.0(4) ?
C8A C7A C13A C12A . . . . 17.2(4) ?
C8A C7A C13A C14A . . . . -167.8(3) ?
C8A C10A C11A C12A . . . . -50.6(4) ?
C9A C7A C8A C2A . . . . -62.6(4) ?
C9A C7A C8A C10A . . . . 71.1(3) ?
C9A C7A C13A C12A . . . . -105.1(3) ?
C9A C7A C13A C14A . . . . 69.8(4) ?
C10A C11A C12A C13A . . . . 21.0(5) ?
C10A C11A C12A C17A . . . . -159.0(3) ?
C11A C12A C13A C7A . . . . -4.0(5) ?
C11A C12A C13A C14A . . . . -179.1(3) ?
C11A C12A C17A C16A . . . . 178.5(3) ?
C12A C13A C14A C15A . . . . -0.1(5) ?
C13A C7A C8A C2A . . . . 178.5(3) ?
C13A C7A C8A C10A . . . . -47.7(3) ?
C13A C12A C17A C16A . . . . -1.4(5) ?
C13A C14A C15A C16A . . . . 0.0(5) ?
C14A C15A C16A C17A . . . . -0.5(5) ?
C14A C15A C16A C18A . . . . 178.8(4) ?
C15A C16A C17A C12A . . . . 1.2(5) ?
C15A C16A C18A C19A . . . . 20.0(6) ?
C15A C16A C18A C19B . . . . -32.9(7) ?
C16A C18A C19A C20A . . . . -119.2(5) ?
C16A C18A C19B C20A . . . . 121.4(13) ?
C17A C12A C13A C7A . . . . 175.9(3) ?
C17A C12A C13A C14A . . . . 0.8(5) ?
C17A C16A C18A C19A . . . . -160.7(4) ?
C17A C16A C18A C19B . . . . 146.4(6) ?
C18A C16A C17A C12A . . . . -178.1(3) ?