#------------------------------------------------------------------------------
#$Date: 2021-09-04 03:19:31 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564535.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_1564535
loop_
_publ_author_name
'Sun, Yunpeng'
'Li, Qiurong'
'Sun, Yujin'
'Cui, Letian'
'Wang, Yingying'
'Li, Yongyi'
'Luo, Jun'
'Kong, Lingyi'
_publ_section_title
;
Limonoids with Diverse Oxidation Patterns of C-12 Indicating a Complete
Ring C-seco Biogenetic Pathway from Munronia unifoliolata.
;
_journal_issue 8
_journal_name_full 'Journal of natural products'
_journal_page_first 2352
_journal_page_last 2365
_journal_paper_doi 10.1021/acs.jnatprod.1c00519
_journal_volume 84
_journal_year 2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety 'C35 H48 O15'
_chemical_formula_sum 'C35 H48 O15'
_chemical_formula_weight 708.73
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_date 2020-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.05390(10)
_cell_length_b 15.7616(3)
_cell_length_c 26.6941(5)
_cell_measurement_reflns_used 9844
_cell_measurement_temperature 170
_cell_measurement_theta_max 74.63
_cell_measurement_theta_min 3.26
_cell_volume 3388.61(10)
_computing_cell_refinement 'SAINT V8.40A (?, 2016)'
_computing_data_reduction 'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0378
_diffrn_reflns_av_unetI/netI 0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 25791
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 74.624
_diffrn_reflns_theta_min 3.256
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.913
_exptl_absorpt_correction_T_max 0.7538
_exptl_absorpt_correction_T_min 0.6328
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1549 before and 0.0754 after correction. The Ratio of minimum to maximum transmission is 0.8395. The \l/2 correction factor is Not present.'
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.389
_exptl_crystal_description block
_exptl_crystal_F_000 1512
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.05
_platon_squeeze_details
;
TITL cu_22020763_0m_a.res in P2(1)2(1)2(1)
CELL 8.0539 15.7616 26.6941 90.00 90.00 90.00
SPGR P212121
# Solvent Accessible Volume = 103
# Electrons Found in S.A.V. = 17
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.793 0.395 0.045 ! 1.79 eA-3
C102 0.932 0.388 0.018 ! 0.81 eA-3
;
_refine_diff_density_max 0.249
_refine_diff_density_min -0.229
_refine_diff_density_rms 0.036
_refine_ls_abs_structure_details
;
Flack x determined using 2642 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.06(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 464
_refine_ls_number_reflns 6812
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.031
_refine_ls_R_factor_all 0.0349
_refine_ls_R_factor_gt 0.0321
_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^)+(0.0378P)^2^+0.7810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0787
_refine_ls_wR_factor_ref 0.0809
_reflns_Friedel_coverage 0.760
_reflns_Friedel_fraction_full 0.996
_reflns_Friedel_fraction_max 0.975
_reflns_number_gt 6431
_reflns_number_total 6812
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL cu_22020763_0m_a.res in P2(1)2(1)2(1)
cu_22020763_0m_sq.res
created by SHELXL-2018/3 at 20:09:47 on 29-Sep-2020
REM Old TITL cu_22020763_0m in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.103, Rweak 0.024, Alpha 0.005, Orientation as input
REM Flack x = 0.059 ( 0.054 ) from Parsons' quotients
REM Formula found by SHELXT: C35 N O14
CELL 1.54178 8.0539 15.7616 26.6941 90 90 90
ZERR 4 0.0001 0.0003 0.0005 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O
UNIT 140 192 60
L.S. 30 0 5
PLAN 20
SIZE 0.15 0.08 0.05
TEMP -103.15
BOND $H
ABIN
fmap 2
acta
REM
REM
REM
WGHT 0.037800 0.781000
FVAR 0.60306
O6 3 0.469862 0.701556 0.753151 11.00000 0.01693 0.02703 =
0.03056 -0.00512 0.00142 -0.00040
AFIX 147
H6 2 0.559039 0.683043 0.741034 11.00000 -1.50000
AFIX 0
O3 3 0.456953 0.635227 0.879711 11.00000 0.02398 0.02460 =
0.03090 0.00335 -0.00406 0.00067
O13 3 0.190243 0.820729 0.663307 11.00000 0.02266 0.01750 =
0.03247 0.00352 -0.00260 -0.00148
O5 3 0.113056 0.778288 0.850488 11.00000 0.01660 0.02837 =
0.03183 -0.00556 0.00198 0.00211
O12 3 -0.187306 0.695290 0.729780 11.00000 0.01467 0.02938 =
0.03520 -0.00853 -0.00020 -0.00092
O2 3 0.733560 0.667337 0.886428 11.00000 0.02307 0.03697 =
0.02653 -0.00433 -0.00286 0.00528
O7 3 0.468287 0.558564 0.689596 11.00000 0.02683 0.03422 =
0.03059 -0.00568 -0.00259 0.01162
O15 3 -0.301739 0.848957 0.769346 11.00000 0.02053 0.03074 =
0.04261 -0.00582 0.00086 0.00444
O11 3 0.379304 0.721520 0.592497 11.00000 0.02470 0.02468 =
0.03167 0.00471 0.00195 -0.00493
O8 3 0.058659 0.492095 0.656037 11.00000 0.04031 0.02433 =
0.03122 -0.00250 0.00654 -0.00907
O9 3 0.114042 0.505770 0.574626 11.00000 0.03993 0.03017 =
0.02735 -0.00110 -0.00243 -0.01256
O4 3 0.648231 0.848101 0.871328 11.00000 0.02772 0.03187 =
0.03307 -0.00138 -0.00050 -0.00812
AFIX 147
H4 2 0.651688 0.838257 0.840419 11.00000 -1.50000
AFIX 0
O14 3 0.032894 0.922743 0.628719 11.00000 0.03804 0.02645 =
0.06176 0.01075 -0.01308 0.00322
O1 3 0.747663 0.636521 0.972043 11.00000 0.05887 0.04342 =
0.03189 0.00355 0.00071 0.01270
O10 3 0.322864 0.778626 0.517109 11.00000 0.06189 0.06247 =
0.03568 0.01378 -0.00687 -0.03417
C5 1 0.239013 0.642184 0.680861 11.00000 0.01794 0.01687 =
0.02309 -0.00038 0.00060 -0.00049
AFIX 13
H5 2 0.320936 0.689688 0.678473 11.00000 -1.20000
AFIX 0
C29 1 0.130793 0.527587 0.622685 11.00000 0.02335 0.02007 =
0.02605 -0.00109 0.00016 0.00060
C10 1 0.080451 0.687658 0.695161 11.00000 0.01688 0.01700 =
0.02261 0.00026 -0.00139 -0.00135
C8 1 0.198160 0.666090 0.787472 11.00000 0.01915 0.01775 =
0.02391 0.00027 -0.00102 -0.00022
C3 1 0.233262 0.668818 0.589602 11.00000 0.02294 0.02346 =
0.02633 0.00011 0.00117 -0.00575
AFIX 13
H3 2 0.224545 0.642352 0.555658 11.00000 -1.20000
AFIX 0
C6 1 0.321131 0.582712 0.716920 11.00000 0.02347 0.01782 =
0.02675 -0.00073 -0.00076 0.00375
AFIX 13
H6A 2 0.249266 0.532511 0.724311 11.00000 -1.20000
AFIX 0
C27 1 0.158777 0.901334 0.649558 11.00000 0.03139 0.01927 =
0.03405 0.00445 0.00199 0.00185
C4 1 0.254682 0.599678 0.629962 11.00000 0.02394 0.01930 =
0.02491 -0.00162 0.00320 -0.00008
C7 1 0.362400 0.632141 0.764408 11.00000 0.01910 0.01943 =
0.02713 0.00080 -0.00225 0.00224
AFIX 13
H7 2 0.418124 0.593573 0.788945 11.00000 -1.20000
AFIX 0
C14 1 0.236078 0.715333 0.836309 11.00000 0.01790 0.02107 =
0.02339 -0.00038 0.00167 0.00026
C12 1 -0.128376 0.835148 0.760659 11.00000 0.01853 0.02586 =
0.03294 -0.00163 0.00317 0.00380
AFIX 23
H12A 2 -0.063193 0.867974 0.785418 11.00000 -1.20000
H12B 2 -0.099055 0.856130 0.726840 11.00000 -1.20000
AFIX 0
C11 1 -0.082499 0.741922 0.764673 11.00000 0.01714 0.02317 =
0.02583 -0.00217 0.00012 -0.00092
AFIX 13
H11 2 -0.102604 0.721404 0.799599 11.00000 -1.20000
AFIX 0
C19 1 -0.088144 0.642272 0.698161 11.00000 0.01899 0.02029 =
0.02825 -0.00271 -0.00031 -0.00231
AFIX 23
H19A 2 -0.138677 0.636915 0.664501 11.00000 -1.20000
H19B 2 -0.075660 0.584961 0.712862 11.00000 -1.20000
AFIX 0
C9 1 0.099348 0.724252 0.749526 11.00000 0.01705 0.01660 =
0.02467 -0.00086 -0.00055 -0.00001
AFIX 13
H9 2 0.158445 0.779904 0.747143 11.00000 -1.20000
AFIX 0
C28 1 0.431338 0.559774 0.636442 11.00000 0.02407 0.02409 =
0.02808 -0.00180 0.00149 0.00142
AFIX 23
H28A 2 0.433079 0.501393 0.622771 11.00000 -1.20000
H28B 2 0.515027 0.594043 0.618320 11.00000 -1.20000
AFIX 0
C18 1 0.317666 0.876699 0.811112 11.00000 0.02510 0.02114 =
0.03548 0.00042 -0.00447 -0.00105
AFIX 137
H18A 2 0.334323 0.854239 0.777249 11.00000 -1.50000
H18B 2 0.417216 0.907651 0.821680 11.00000 -1.50000
H18C 2 0.222134 0.915208 0.811197 11.00000 -1.50000
AFIX 0
C2 1 0.077418 0.721338 0.600913 11.00000 0.02368 0.02336 =
0.02484 0.00291 -0.00209 -0.00249
AFIX 23
H2A 2 -0.020973 0.685372 0.594339 11.00000 -1.20000
H2B 2 0.073525 0.769302 0.576997 11.00000 -1.20000
AFIX 0
C17 1 0.368015 0.805847 0.899153 11.00000 0.02229 0.02748 =
0.02586 -0.00670 -0.00118 0.00115
AFIX 13
H17 2 0.348731 0.860760 0.916992 11.00000 -1.20000
AFIX 0
C1 1 0.061819 0.757683 0.654498 11.00000 0.01733 0.01904 =
0.02821 0.00264 -0.00200 -0.00054
AFIX 13
H1 2 -0.049394 0.785187 0.658205 11.00000 -1.20000
AFIX 0
C13 1 0.286016 0.804744 0.846644 11.00000 0.01848 0.02237 =
0.02753 -0.00381 0.00040 0.00194
C15 1 0.288867 0.665646 0.883651 11.00000 0.02171 0.02865 =
0.02540 0.00328 -0.00083 -0.00379
AFIX 13
H15A 2 0.210384 0.617867 0.890491 11.00000 -1.20000
AFIX 0
C21 1 0.580374 0.698130 0.869008 11.00000 0.02156 0.02661 =
0.02311 -0.00105 -0.00115 0.00166
AFIX 13
H21 2 0.586665 0.707348 0.831993 11.00000 -1.20000
AFIX 0
C23 1 0.766858 0.699238 0.935835 11.00000 0.02312 0.03822 =
0.02555 -0.00398 -0.00467 -0.00151
AFIX 13
H23 2 0.882254 0.722528 0.937279 11.00000 -1.20000
AFIX 0
C26 1 0.093598 0.588172 0.803747 11.00000 0.02714 0.02087 =
0.03157 0.00365 -0.00154 -0.00430
AFIX 137
H26A 2 0.046795 0.560589 0.774030 11.00000 -1.50000
H26B 2 0.003343 0.606814 0.825772 11.00000 -1.50000
H26C 2 0.164598 0.547886 0.821722 11.00000 -1.50000
AFIX 0
C20 1 0.554142 0.784026 0.895514 11.00000 0.02187 0.02672 =
0.02495 -0.00276 -0.00069 -0.00142
C2' 1 0.546759 0.834567 0.567491 11.00000 0.02588 0.02812 =
0.03989 0.00030 0.00496 -0.00085
C1' 1 0.406149 0.777135 0.554729 11.00000 0.03494 0.03148 =
0.03200 0.00317 0.00537 -0.00579
C3' 1 0.567952 0.902001 0.538483 11.00000 0.04580 0.03396 =
0.03115 -0.00055 0.00253 -0.01212
AFIX 43
H3' 2 0.494482 0.907659 0.510842 11.00000 -1.20000
AFIX 0
C22 1 0.642246 0.769891 0.945835 11.00000 0.02499 0.03675 =
0.02740 -0.00707 -0.00310 -0.00032
AFIX 23
H22A 2 0.699514 0.822236 0.956864 11.00000 -1.20000
H22B 2 0.561861 0.752703 0.971993 11.00000 -1.20000
AFIX 0
C31 1 0.297712 0.959815 0.663900 11.00000 0.03741 0.02210 =
0.05471 0.00486 -0.00338 -0.00432
AFIX 137
H31A 2 0.313962 0.957870 0.700265 11.00000 -1.50000
H31B 2 0.269981 1.017866 0.653756 11.00000 -1.50000
H31C 2 0.399999 0.941930 0.647051 11.00000 -1.50000
AFIX 0
C16 1 0.280804 0.731824 0.925046 11.00000 0.02487 0.03990 =
0.02278 -0.00069 0.00288 -0.00221
AFIX 23
H16A 2 0.341278 0.713215 0.955407 11.00000 -1.20000
H16B 2 0.164794 0.746021 0.933993 11.00000 -1.20000
AFIX 0
C30 1 0.000378 0.435966 0.566127 11.00000 0.04705 0.03604 =
0.04034 -0.00483 -0.00594 -0.01847
AFIX 137
H30A 2 0.002135 0.420328 0.530599 11.00000 -1.50000
H30B 2 -0.112210 0.453221 0.575618 11.00000 -1.50000
H30C 2 0.034343 0.387141 0.586417 11.00000 -1.50000
AFIX 0
C4' 1 0.695140 0.969805 0.544784 11.00000 0.07400 0.04349 =
0.04503 0.00414 -0.00837 -0.02929
AFIX 137
H4'A 2 0.759873 0.975235 0.513864 11.00000 -1.50000
H4'B 2 0.769306 0.954975 0.572540 11.00000 -1.50000
H4'C 2 0.639902 1.023805 0.552093 11.00000 -1.50000
AFIX 0
C24 1 0.869755 0.571219 0.968188 11.00000 0.09402 0.05285 =
0.04207 -0.00347 -0.00819 0.03522
AFIX 137
H24A 2 0.862891 0.544743 0.935035 11.00000 -1.50000
H24B 2 0.849711 0.528315 0.994063 11.00000 -1.50000
H24C 2 0.980499 0.595758 0.972820 11.00000 -1.50000
AFIX 0
C5' 1 0.647353 0.813837 0.613097 11.00000 0.03802 0.05093 =
0.09733 0.03512 -0.02980 -0.01720
AFIX 137
H5'A 2 0.573802 0.809420 0.642227 11.00000 -1.50000
H5'B 2 0.729174 0.858811 0.618858 11.00000 -1.50000
H5'C 2 0.704873 0.759721 0.608034 11.00000 -1.50000
AFIX 0
H15 2 -0.354395 0.809892 0.748933 11.00000 0.05629
HKLF 4
REM cu_22020763_0m_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0809, GooF = S = 1.031, Restrained GooF = 1.031 for all data
REM R1 = 0.0321 for 6431 Fo > 4sig(Fo) and 0.0349 for all 6812 data
REM 464 parameters refined using 0 restraints
END
WGHT 0.0378 0.7810
REM Highest difference peak 0.249, deepest hole -0.229, 1-sigma level 0.036
Q1 1 0.2297 0.8789 0.7864 11.00000 0.05 0.25
Q2 1 0.4191 0.8675 0.7977 11.00000 0.05 0.22
Q3 1 0.5487 0.7391 0.8820 11.00000 0.05 0.20
Q4 1 0.2394 0.6217 0.6546 11.00000 0.05 0.19
Q5 1 0.3915 0.9365 0.6826 11.00000 0.05 0.19
Q6 1 0.1560 0.6587 0.6882 11.00000 0.05 0.19
Q7 1 0.4211 0.7412 0.5201 11.00000 0.05 0.18
Q8 1 0.3385 0.5767 0.6297 11.00000 0.05 0.17
Q9 1 0.4559 0.7852 0.8987 11.00000 0.05 0.17
Q10 1 0.0075 0.6596 0.6923 11.00000 0.05 0.16
Q11 1 0.2062 0.5640 0.6268 11.00000 0.05 0.15
Q12 1 0.3072 0.9306 0.8319 11.00000 0.05 0.15
Q13 1 0.2459 0.6277 0.6068 11.00000 0.05 0.15
Q14 1 0.2448 0.6801 0.8596 11.00000 0.05 0.14
Q15 1 0.2411 1.0101 0.6858 11.00000 0.05 0.14
Q16 1 0.2823 0.7565 0.8356 11.00000 0.05 0.14
Q17 1 0.0712 0.7173 0.6739 11.00000 0.05 0.14
Q18 1 -0.0968 0.7879 0.7621 11.00000 0.05 0.14
Q19 1 0.3305 0.7772 0.9158 11.00000 0.05 0.14
Q20 1 0.0822 0.7039 0.7230 11.00000 0.05 0.14
REM The information below was added by Olex2.
REM
REM R1 = 0.0321 for 6431 Fo > 4sig(Fo) and 0.0349 for all 25863 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.25, deepest hole -0.23
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0349
REM R1_gt = 0.0321
REM wR_ref = 0.0809
REM GOOF = 1.031
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 25863
REM Reflections_gt = 6431
REM Parameters = n/a
REM Hole = -0.23
REM Peak = 0.25
REM Flack = 0.06(6)
;
_cod_data_source_file np1c00519_si_001.cif
_cod_data_source_block cu_22020763_0m_sq
_cod_database_code 1564535
_shelx_shelxl_version_number 2018/3
_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_max 0.956
_shelx_estimated_absorpt_t_min 0.875
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
C5(H5), C3(H3), C6(H6A), C7(H7), C11(H11), C9(H9), C17(H17), C1(H1),
C15(H15A), C21(H21), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
C12(H12A,H12B), C19(H19A,H19B), C28(H28A,H28B), C2(H2A,H2B), C22(H22A,H22B),
C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
C3'(H3')
2.d Idealised Me refined as rotating group:
C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C30(H30A,H30B,
H30C), C4'(H4'A,H4'B,H4'C), C24(H24A,H24B,H24C), C5'(H5'A,H5'B,H5'C)
2.e Idealised tetrahedral OH refined as rotating group:
O6(H6), O4(H4)
;
_shelx_fab_file
;
2 0 0 -2.72 -0.05
4 0 0 1.79 0.01
6 0 0 -0.63 0.00
8 0 0 -0.43 0.08
1 1 0 0.07 7.82
2 1 0 3.50 0.00
3 1 0 -0.07 -1.69
4 1 0 -1.21 0.02
5 1 0 -0.08 0.65
6 1 0 0.88 -0.03
7 1 0 0.16 0.25
8 1 0 -0.33 -0.07
9 1 0 0.10 -0.12
1 2 0 -0.09 -7.46
2 2 0 -0.45 -0.02
3 2 0 -0.08 1.77
4 2 0 0.21 0.01
5 2 0 0.07 -1.37
6 2 0 -0.04 0.01
7 2 0 0.08 1.08
8 2 0 -0.11 0.01
9 2 0 -0.05 0.08
1 3 0 -0.03 -4.59
2 3 0 3.78 0.01
3 3 0 0.05 0.84
4 3 0 -1.38 0.04
5 3 0 0.03 -0.39
6 3 0 1.10 -0.03
7 3 0 -0.07 0.15
8 3 0 -0.05 -0.11
9 3 0 -0.05 0.24
0 4 0 -11.40 0.03
1 4 0 -0.02 -1.82
2 4 0 2.03 -0.01
3 4 0 -0.03 0.35
4 4 0 -1.29 0.00
5 4 0 0.01 -0.19
6 4 0 0.19 0.03
7 4 0 0.02 0.04
8 4 0 0.18 -0.03
9 4 0 -0.01 0.14
1 5 0 -0.07 -5.70
2 5 0 -1.56 0.00
3 5 0 0.05 1.13
4 5 0 0.73 0.02
5 5 0 0.06 -0.42
6 5 0 -0.50 0.00
7 5 0 -0.10 -0.44
8 5 0 0.58 -0.02
9 5 0 -0.07 0.05
0 6 0 -3.42 0.03
1 6 0 0.01 3.18
2 6 0 0.31 0.02
3 6 0 0.00 -1.27
4 6 0 -0.20 -0.01
5 6 0 0.00 1.37
6 6 0 -0.24 -0.02
7 6 0 0.01 -0.65
8 6 0 0.12 0.00
9 6 0 0.00 0.15
1 7 0 0.00 1.39
2 7 0 -2.14 -0.01
3 7 0 -0.02 -0.47
4 7 0 1.05 -0.01
5 7 0 -0.01 0.14
6 7 0 -1.03 0.00
7 7 0 0.02 -0.40
8 7 0 0.13 0.03
0 8 0 3.47 -0.02
1 8 0 0.01 1.46
2 8 0 -1.18 0.07
3 8 0 0.02 -0.33
4 8 0 0.58 0.00
5 8 0 0.00 0.55
6 8 0 0.07 -0.08
7 8 0 0.01 -0.03
8 8 0 0.08 -0.01
1 9 0 0.01 1.99
2 9 0 0.09 -0.01
3 9 0 0.00 -0.27
4 9 0 -0.32 -0.01
5 9 0 0.00 0.07
6 9 0 0.00 0.00
7 9 0 -0.01 0.19
8 9 0 -0.35 0.03
0 10 0 1.70 -0.03
1 10 0 0.02 -0.33
2 10 0 0.37 -0.02
3 10 0 0.03 0.54
4 10 0 -0.03 0.01
5 10 0 -0.03 -0.65
6 10 0 0.28 0.02
7 10 0 -0.04 0.38
8 10 0 -0.06 -0.02
1 11 0 -0.01 -0.16
2 11 0 0.72 0.01
3 11 0 0.02 0.50
4 11 0 -0.53 -0.03
5 11 0 0.01 -0.07
6 11 0 0.46 0.00
7 11 0 -0.03 0.33
8 11 0 -0.20 0.03
0 12 0 -0.18 0.01
1 12 0 0.00 -1.27
2 12 0 0.55 -0.04
3 12 0 -0.01 0.11
4 12 0 -0.22 0.00
5 12 0 0.00 -0.29
6 12 0 0.11 0.05
1 13 0 0.01 -0.49
2 13 0 0.50 0.01
3 13 0 -0.02 0.03
4 13 0 -0.05 0.01
5 13 0 -0.02 0.07
6 13 0 0.13 0.00
7 13 0 0.02 0.10
0 14 0 -1.72 0.03
1 14 0 0.00 -0.55
2 14 0 -0.53 0.03
3 14 0 -0.01 0.03
4 14 0 0.06 -0.01
5 14 0 0.00 0.10
6 14 0 0.09 -0.03
2 15 0 -0.11 0.00
3 15 0 0.00 -0.09
4 15 0 0.08 0.01
5 15 0 0.01 0.12
6 15 0 0.01 0.01
0 16 0 -1.09 0.00
1 16 0 0.01 1.09
2 16 0 -0.07 -0.01
3 16 0 0.01 0.12
4 16 0 0.09 0.00
5 16 0 0.00 -0.04
1 17 0 0.01 -0.11
2 17 0 -0.36 -0.01
3 17 0 0.01 0.08
4 17 0 0.14 -0.03
0 18 0 0.86 -0.03
1 18 0 0.00 0.60
2 18 0 0.34 -0.01
3 18 0 -0.01 -0.05
1 19 0 0.03 0.30
2 19 0 -0.03 0.00
1 0 1 0.01 0.86
2 0 1 0.01 -5.22
3 0 1 0.00 -0.90
4 0 1 0.04 1.72
5 0 1 0.00 0.52
6 0 1 -0.04 -1.27
7 0 1 0.00 -0.25
8 0 1 -0.13 0.30
9 0 1 0.00 0.10
0 1 1 0.00 10.42
1 1 1 -6.00 1.86
2 1 1 -0.76 -1.51
3 1 1 1.27 -0.61
4 1 1 0.50 1.08
5 1 1 -0.90 0.13
6 1 1 -0.29 -0.38
7 1 1 0.82 -0.08
8 1 1 0.03 -0.25
9 1 1 0.14 0.09
0 2 1 3.00 0.00
1 2 1 -9.10 0.26
2 2 1 -1.67 -0.57
3 2 1 1.79 -0.16
4 2 1 0.55 0.20
5 2 1 -0.74 -0.07
6 2 1 -0.09 -0.22
7 2 1 -0.21 0.17
8 2 1 -0.01 -0.22
9 2 1 0.23 0.09
0 3 1 0.03 11.60
1 3 1 3.46 1.96
2 3 1 0.55 -1.80
3 3 1 -0.93 -0.77
4 3 1 -0.38 1.14
5 3 1 0.85 0.20
6 3 1 0.28 -0.24
7 3 1 -0.59 0.07
8 3 1 -0.15 -0.29
9 3 1 0.07 0.02
0 4 1 0.83 0.00
1 4 1 -2.10 -0.53
2 4 1 -0.32 3.80
3 4 1 0.49 0.68
4 4 1 0.06 -1.44
5 4 1 -0.14 -0.53
6 4 1 0.04 1.16
7 4 1 -0.46 0.30
8 4 1 0.02 -0.38
9 4 1 -0.13 -0.05
0 5 1 0.00 -3.63
1 5 1 4.26 -0.74
2 5 1 0.68 0.85
3 5 1 -1.19 0.24
4 5 1 -0.43 -0.56
5 5 1 1.16 -0.10
6 5 1 0.27 0.12
7 5 1 -0.53 0.06
8 5 1 -0.06 -0.03
9 5 1 -0.03 -0.07
0 6 1 -1.35 0.00
1 6 1 4.44 -0.28
2 6 1 0.83 1.01
3 6 1 -0.86 0.18
4 6 1 -0.27 -0.37
5 6 1 0.32 -0.06
6 6 1 0.03 0.53
7 6 1 0.04 -0.03
8 6 1 0.01 0.32
9 6 1 -0.13 0.01
0 7 1 -0.04 -5.39
1 7 1 -0.40 -0.94
2 7 1 -0.14 0.96
3 7 1 0.48 0.24
4 7 1 0.20 -0.58
5 7 1 -0.49 -0.06
6 7 1 -0.19 -0.28
7 7 1 0.35 -0.04
8 7 1 0.09 0.02
0 8 1 -0.34 0.00
1 8 1 1.18 0.19
2 8 1 0.09 -1.39
3 8 1 0.06 -0.36
4 8 1 0.00 0.89
5 8 1 0.03 0.31
6 8 1 -0.08 -0.69
7 8 1 0.47 -0.19
8 8 1 0.08 0.41
0 9 1 -0.01 0.19
1 9 1 -1.44 0.25
2 9 1 -0.38 -0.86
3 9 1 0.66 -0.20
4 9 1 0.24 0.30
5 9 1 -0.97 0.08
6 9 1 -0.18 -0.21
7 9 1 0.35 -0.05
8 9 1 0.06 0.08
0 10 1 0.48 0.00
1 10 1 -1.25 0.12
2 10 1 -0.26 -0.75
3 10 1 0.48 -0.13
4 10 1 0.07 0.30
5 10 1 -0.05 0.13
6 10 1 -0.05 -0.49
7 10 1 0.18 -0.05
8 10 1 0.04 -0.03
0 11 1 0.03 1.59
1 11 1 -0.86 0.29
2 11 1 -0.06 -0.17
3 11 1 -0.12 -0.01
4 11 1 -0.06 0.17
5 11 1 0.02 0.00
6 11 1 0.02 0.07
7 11 1 -0.09 -0.01
8 11 1 -0.03 -0.02
0 12 1 0.15 0.00
1 12 1 -0.57 -0.09
2 12 1 0.00 0.04
3 12 1 -0.23 0.10
4 12 1 0.00 -0.28
5 12 1 0.09 -0.05
6 12 1 0.04 0.10
7 12 1 -0.15 0.05
1 13 1 0.60 0.03
2 13 1 0.14 0.63
3 13 1 -0.04 0.06
4 13 1 -0.10 -0.16
5 13 1 0.23 -0.02
6 13 1 0.03 0.06
7 13 1 -0.30 0.05
0 14 1 -0.04 0.00
1 14 1 -0.15 -0.12
2 14 1 -0.03 0.51
3 14 1 -0.13 0.06
4 14 1 0.00 -0.18
5 14 1 0.03 -0.07
6 14 1 0.05 0.10
0 15 1 -0.02 -0.49
1 15 1 1.29 -0.05
2 15 1 0.09 -0.26
3 15 1 0.01 -0.01
4 15 1 -0.03 -0.05
5 15 1 -0.06 0.02
6 15 1 0.04 0.14
0 16 1 -0.18 0.01
1 16 1 0.41 -0.06
2 16 1 0.03 0.29
3 16 1 0.07 0.04
4 16 1 -0.03 -0.09
5 16 1 -0.11 0.00
0 17 1 -0.02 -1.57
1 17 1 -0.16 -0.15
2 17 1 0.01 -0.34
3 17 1 -0.16 0.06
4 17 1 0.02 0.04
0 18 1 -0.20 0.00
1 18 1 0.39 0.03
2 18 1 0.08 -0.16
3 18 1 -0.07 0.01
0 19 1 0.01 -0.14
1 19 1 -0.65 -0.06
2 19 1 -0.01 0.11
1 0 2 5.30 -0.04
2 0 2 -1.57 -0.07
3 0 2 -2.00 0.03
4 0 2 1.29 0.01
5 0 2 0.51 0.04
6 0 2 -0.52 0.03
7 0 2 0.01 -0.07
8 0 2 -0.44 0.06
9 0 2 0.13 -0.01
0 1 2 0.00 -4.77
1 1 2 -0.96 6.43
2 1 2 3.13 2.55
3 1 2 1.07 -1.09
4 1 2 -0.90 -0.76
5 1 2 -0.74 0.48
6 1 2 0.63 0.11
7 1 2 0.47 0.27
8 1 2 -0.20 -0.09
9 1 2 -0.05 -0.13
10 1 2 -0.29 -0.01
0 2 2 2.20 -0.01
1 2 2 0.71 -6.87
2 2 2 -0.28 -1.92
3 2 2 -0.37 1.34
4 2 2 0.12 1.23
5 2 2 0.09 -1.01
6 2 2 -0.05 -0.76
7 2 2 0.12 0.84
8 2 2 -0.09 0.22
9 2 2 -0.05 0.15
0 3 2 0.00 2.50
1 3 2 -1.27 -3.80
2 3 2 3.32 -1.58
3 3 2 1.22 0.52
4 3 2 -1.06 0.54
5 3 2 -0.69 -0.27
6 3 2 0.95 -0.11
7 3 2 0.28 0.10
8 3 2 0.03 -0.01
9 3 2 -0.11 0.27
0 4 2 -9.84 0.03
1 4 2 -3.64 -1.63
2 4 2 1.28 -0.39
3 4 2 1.28 0.28
4 4 2 -0.96 0.19
5 4 2 -0.36 -0.18
6 4 2 0.11 -0.05
7 4 2 -0.02 0.09
8 4 2 0.18 -0.08
9 4 2 -0.12 0.14
0 5 2 0.01 3.38
1 5 2 0.20 -4.72
2 5 2 -1.38 -1.77
3 5 2 -0.59 0.76
4 5 2 0.54 0.51
5 5 2 0.57 -0.33
6 5 2 -0.29 0.01
7 5 2 -0.36 -0.43
8 5 2 0.47 -0.04
9 5 2 0.10 0.05
0 6 2 -2.98 0.03
1 6 2 -0.89 2.90
2 6 2 0.18 1.10
3 6 2 0.19 -0.97
4 6 2 -0.14 -0.80
5 6 2 0.01 1.08
6 6 2 -0.19 0.67
7 6 2 -0.15 -0.46
8 6 2 0.07 -0.22
9 6 2 0.05 0.09
0 7 2 0.00 -0.72
1 7 2 0.63 1.12
2 7 2 -1.83 0.65
3 7 2 -0.78 -0.34
4 7 2 0.82 -0.25
5 7 2 0.64 0.06
6 7 2 -0.87 0.13
7 7 2 -0.31 -0.34
8 7 2 0.08 -0.11
9 7 2 0.03 -0.12
0 8 2 2.92 -0.02
1 8 2 1.37 1.31
2 8 2 -0.90 0.45
3 8 2 -0.47 -0.27
4 8 2 0.48 -0.17
5 8 2 0.17 0.49
6 8 2 0.11 0.17
7 8 2 -0.03 -0.04
8 8 2 0.04 0.01
0 9 2 -0.01 -1.12
1 9 2 -0.02 1.69
2 9 2 0.04 0.54
3 9 2 0.19 -0.21
4 9 2 -0.23 -0.12
5 9 2 -0.14 0.05
6 9 2 -0.07 -0.04
7 9 2 0.14 0.18
8 9 2 -0.29 0.05
0 10 2 1.58 -0.03
1 10 2 0.27 -0.24
2 10 2 0.32 -0.35
3 10 2 0.18 0.38
4 10 2 0.00 0.37
5 10 2 -0.04 -0.53
6 10 2 0.23 -0.29
7 10 2 0.11 0.30
8 10 2 -0.02 0.13
0 11 2 -0.01 0.29
1 11 2 -0.30 -0.05
2 11 2 0.57 -0.23
3 11 2 0.33 0.40
4 11 2 -0.40 0.10
5 11 2 -0.30 -0.04
6 11 2 0.38 -0.15
7 11 2 0.21 0.27
8 11 2 -0.19 0.13
0 12 2 -0.03 0.01
1 12 2 -0.34 -1.15
2 12 2 0.46 -0.33
3 12 2 0.17 0.04
4 12 2 -0.20 0.14
5 12 2 -0.02 -0.24
6 12 2 0.08 -0.14
7 12 2 0.10 0.21
1 13 2 -0.10 -0.40
2 13 2 0.46 -0.06
3 13 2 0.07 0.01
4 13 2 -0.04 0.01
5 13 2 -0.09 0.06
6 13 2 0.11 -0.04
7 13 2 0.00 0.09
0 14 2 -1.56 0.03
1 14 2 -0.27 -0.53
2 14 2 -0.53 -0.03
3 14 2 -0.01 0.05
4 14 2 0.05 -0.06
5 14 2 0.03 0.09
6 14 2 0.09 -0.02
0 15 2 0.01 0.37
1 15 2 0.12 -0.52
2 15 2 -0.09 -0.12
3 15 2 -0.02 -0.12
4 15 2 0.04 0.02
5 15 2 0.05 0.12
6 15 2 0.01 0.06
0 16 2 -0.96 0.00
1 16 2 -0.22 1.00
2 16 2 -0.12 0.12
3 16 2 0.07 0.14
4 16 2 0.10 -0.09
5 16 2 -0.01 -0.06
0 17 2 -0.01 0.05
1 17 2 0.18 -0.08
2 17 2 -0.33 -0.08
3 17 2 -0.07 0.07
4 17 2 0.12 -0.03
0 18 2 0.78 -0.02
1 18 2 0.10 0.54
2 18 2 0.34 0.09
3 18 2 -0.06 -0.04
0 19 2 -0.01 -0.27
1 19 2 0.08 0.23
2 19 2 -0.02 0.08
1 0 3 0.01 2.32
2 0 3 0.01 -4.07
3 0 3 0.01 -2.33
4 0 3 0.04 0.89
5 0 3 -0.01 1.29
6 0 3 -0.04 -0.75
7 0 3 -0.01 -0.62
8 0 3 -0.11 0.03
9 0 3 0.01 0.21
10 0 3 -0.05 0.46
0 1 3 0.01 7.67
1 1 3 -5.06 4.59
2 1 3 -2.05 -0.18
3 1 3 0.66 -1.59
4 1 3 1.28 0.51
5 1 3 -0.44 0.39
6 1 3 -0.76 -0.22
7 1 3 0.55 -0.05
8 1 3 0.13 -0.28
9 1 3 0.23 0.16
10 1 3 -0.07 0.00
0 2 3 7.66 -0.01
1 2 3 -5.97 0.53
2 2 3 -4.18 -0.42
3 2 3 0.48 -0.26
4 2 3 1.26 0.14
5 2 3 -0.36 -0.01
6 2 3 -0.19 -0.27
7 2 3 -0.30 0.10
8 2 3 0.03 -0.19
9 2 3 0.26 0.03
0 3 3 0.03 8.49
1 3 3 2.95 5.01
2 3 3 1.41 -0.36
3 3 3 -0.46 -1.82
4 3 3 -0.92 0.51
5 3 3 0.41 0.43
6 3 3 0.66 -0.14
7 3 3 -0.26 0.14
8 3 3 -0.26 -0.26
9 3 3 -0.02 0.08
0 4 3 2.08 -0.01
1 4 3 -1.37 -1.48
2 4 3 -0.75 2.91
3 4 3 0.20 1.80
4 4 3 0.16 -0.76
5 4 3 -0.14 -1.25
6 4 3 0.05 0.65
7 4 3 -0.40 0.62
8 4 3 -0.06 -0.14
9 4 3 -0.18 -0.16
0 5 3 -0.01 -2.65
1 5 3 3.52 -1.86
2 5 3 1.71 0.28
3 5 3 -0.69 0.68
4 5 3 -1.08 -0.33
5 5 3 0.69 -0.28
6 5 3 0.78 -0.01
7 5 3 -0.28 0.09
8 5 3 -0.14 0.04
9 5 3 -0.08 -0.14
0 6 3 -3.50 0.01
1 6 3 2.97 -0.66
2 6 3 2.13 0.78
3 6 3 -0.31 0.41
4 6 3 -0.64 -0.24
5 6 3 0.13 -0.23
6 6 3 0.04 0.50
7 6 3 0.10 0.05
8 6 3 -0.04 0.29
9 6 3 -0.19 0.08
0 7 3 -0.04 -3.98
1 7 3 -0.31 -2.42
2 7 3 -0.40 0.39
3 7 3 0.21 0.63
4 7 3 0.46 -0.35
5 7 3 -0.25 -0.19
6 7 3 -0.40 -0.26
7 7 3 0.14 -0.16
8 7 3 0.21 0.00
9 7 3 -0.06 -0.05
0 8 3 -0.92 0.01
1 8 3 0.92 0.50
2 8 3 0.24 -0.97
3 8 3 0.05 -0.88
4 8 3 0.02 0.49
5 8 3 0.09 0.77
6 8 3 -0.18 -0.35
7 8 3 0.36 -0.46
8 8 3 0.17 0.25
0 9 3 -0.01 -0.14
1 9 3 -1.10 0.62
2 9 3 -0.87 -0.52
3 9 3 0.35 -0.49
4 9 3 0.59 0.18
5 9 3 -0.64 0.15
6 9 3 -0.59 -0.08
7 9 3 0.18 -0.17
8 9 3 0.16 -0.03
0 10 3 1.21 0.00
1 10 3 -0.75 0.31
2 10 3 -0.68 -0.57
3 10 3 0.28 -0.32
4 10 3 0.20 0.18
5 10 3 0.02 0.35
6 10 3 -0.14 -0.37
7 10 3 0.10 -0.17
8 10 3 0.09 -0.01
0 11 3 0.03 1.13
1 11 3 -0.79 0.76
2 11 3 -0.14 -0.05
3 11 3 -0.06 -0.08
4 11 3 -0.12 0.15
5 11 3 0.00 0.03
6 11 3 -0.02 0.08
7 11 3 -0.04 0.00
8 11 3 -0.07 -0.05
0 12 3 0.47 -0.01
1 12 3 -0.47 -0.20
2 12 3 -0.03 -0.06
3 12 3 -0.19 0.17
4 12 3 -0.04 -0.13
5 12 3 0.06 -0.13
6 12 3 0.08 0.03
7 12 3 -0.09 0.19
0 13 3 0.01 1.27
1 13 3 0.44 0.13
2 13 3 0.28 0.55
3 13 3 0.08 0.16
4 13 3 -0.23 -0.13
5 13 3 0.13 -0.03
6 13 3 0.14 0.02
7 13 3 -0.25 0.14
0 14 3 -0.08 0.00
1 14 3 -0.16 -0.32
2 14 3 -0.06 0.38
3 14 3 -0.11 0.16
4 14 3 -0.01 -0.08
5 14 3 0.04 -0.15
6 14 3 0.12 0.05
0 15 3 -0.02 -0.36
1 15 3 1.11 -0.11
2 15 3 0.25 -0.25
3 15 3 0.05 0.00
4 15 3 -0.09 -0.05
5 15 3 -0.08 0.05
6 15 3 0.07 0.13
0 16 3 -0.49 0.02
1 16 3 0.27 -0.12
2 16 3 0.06 0.23
3 16 3 0.13 0.11
4 16 3 -0.04 -0.08
5 16 3 -0.09 -0.02
0 17 3 -0.02 -1.21
1 17 3 -0.15 -0.39
2 17 3 0.03 -0.42
3 17 3 -0.14 0.12
4 17 3 0.04 0.08
0 18 3 -0.45 0.01
1 18 3 0.21 0.10
2 18 3 0.16 -0.14
3 18 3 0.00 -0.01
0 19 3 0.01 -0.05
1 19 3 -0.55 -0.12
2 19 3 -0.06 0.06
1 0 4 8.14 -0.05
2 0 4 1.16 -0.10
3 0 4 -2.86 0.03
4 0 4 0.12 0.01
5 0 4 0.69 0.05
6 0 4 -0.23 0.09
7 0 4 0.08 -0.09
8 0 4 -0.46 0.02
9 0 4 0.19 -0.01
0 1 4 -0.01 -7.40
1 1 4 -1.67 3.02
2 1 4 2.11 3.77
3 1 4 1.78 0.34
4 1 4 -0.17 -1.04
5 1 4 -1.03 0.11
6 1 4 0.14 0.15
7 1 4 0.53 0.34
8 1 4 0.05 -0.07
9 1 4 -0.10 -0.13
0 2 4 1.27 -0.01
1 2 4 1.11 -5.31
2 2 4 0.09 -3.16
3 2 4 -0.46 0.29
4 2 4 -0.05 1.89
5 2 4 0.07 -0.14
6 2 4 -0.07 -1.13
7 2 4 0.12 0.29
8 2 4 -0.05 0.23
9 2 4 -0.03 0.28
0 3 4 0.00 3.92
1 3 4 -2.10 -1.84
2 3 4 2.20 -2.45
3 3 4 1.95 -0.26
4 3 4 -0.28 0.75
5 3 4 -1.06 0.02
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9 7 10 -0.05 -0.13
9 8 10 -0.08 -0.01
8 11 10 0.14 -0.07
8 12 10 0.14 0.13
7 13 10 0.07 -0.04
7 14 10 0.00 -0.06
6 15 10 0.03 0.04
5 16 10 0.11 -0.08
5 17 10 0.00 0.00
3 18 10 0.10 0.02
4 18 10 -0.10 -0.06
0 19 10 0.00 0.06
1 19 10 0.02 -0.11
2 19 10 0.00 -0.12
9 6 11 0.01 0.00
9 7 11 -0.07 -0.01
9 8 11 0.10 -0.08
8 11 11 0.14 0.00
7 13 11 0.09 -0.08
6 15 11 -0.02 -0.01
5 16 11 0.04 -0.09
4 17 11 -0.13 0.02
3 18 11 0.06 0.05
0 19 11 0.00 0.02
1 19 11 0.02 -0.01
2 19 11 0.00 0.03
9 6 12 -0.12 0.11
9 7 12 -0.04 -0.02
9 8 12 -0.06 -0.08
8 10 12 0.04 -0.12
8 11 12 0.12 -0.08
7 13 12 0.05 -0.03
6 15 12 -0.02 0.01
5 16 12 0.10 0.00
4 17 12 -0.08 0.05
2 18 12 -0.01 0.03
3 18 12 0.15 0.03
0 19 12 0.00 0.18
1 19 12 0.00 0.01
9 5 13 0.02 0.09
9 6 13 0.06 0.02
9 7 13 -0.16 -0.03
8 10 13 -0.07 -0.18
7 12 13 -0.01 -0.03
7 13 13 0.05 -0.10
6 14 13 0.04 -0.01
6 15 13 -0.03 -0.01
5 16 13 0.09 -0.10
4 17 13 -0.15 -0.05
2 18 13 -0.04 -0.05
3 18 13 0.05 0.04
0 19 13 0.00 0.01
1 19 13 0.04 -0.06
9 4 14 -0.01 0.12
9 5 14 0.01 -0.04
9 6 14 -0.07 0.15
8 9 14 -0.17 -0.03
8 10 14 -0.02 -0.08
7 12 14 -0.12 -0.12
6 14 14 -0.03 0.02
5 15 14 -0.16 -0.11
5 16 14 0.07 0.07
3 17 14 -0.01 -0.06
4 17 14 -0.09 0.06
0 18 14 0.02 0.00
1 18 14 -0.15 -0.05
2 18 14 -0.13 0.02
9 0 15 0.00 -0.15
9 1 15 -0.08 0.02
9 2 15 -0.05 -0.08
9 3 15 0.18 0.07
9 4 15 0.00 0.03
9 5 15 0.02 0.03
8 9 15 -0.07 0.11
8 10 15 0.00 -0.11
7 12 15 -0.03 -0.03
6 14 15 0.01 0.06
5 15 15 0.03 -0.06
4 16 15 0.07 0.17
3 17 15 0.14 -0.08
0 18 15 0.08 0.00
1 18 15 0.07 -0.02
2 18 15 0.03 -0.07
9 0 16 0.08 0.00
9 1 16 0.03 0.02
9 2 16 0.05 -0.12
9 3 16 0.09 0.00
9 4 16 -0.03 0.10
9 5 16 0.09 0.01
8 8 16 0.06 0.11
8 9 16 -0.11 -0.04
7 11 16 -0.05 0.07
7 12 16 -0.07 -0.05
6 13 16 -0.03 -0.05
6 14 16 -0.02 0.05
5 15 16 -0.06 -0.13
4 16 16 -0.04 0.05
2 17 16 -0.06 -0.06
3 17 16 -0.02 -0.12
0 18 16 0.12 0.00
1 18 16 -0.08 -0.05
9 0 17 0.00 -0.09
9 1 17 -0.04 0.02
9 2 17 0.03 -0.09
9 3 17 0.11 0.06
8 7 17 0.17 0.05
8 8 17 0.04 0.08
7 10 17 0.03 0.04
7 11 17 -0.07 -0.02
6 13 17 0.04 0.05
5 14 17 0.02 0.03
5 15 17 0.01 -0.09
3 16 17 -0.10 -0.01
4 16 17 -0.02 0.20
0 17 17 0.00 -0.06
1 17 17 -0.03 0.03
2 17 17 -0.01 0.14
3 17 17 0.15 -0.02
9 0 18 0.06 0.00
9 1 18 0.00 -0.04
8 6 18 0.06 -0.13
8 7 18 0.04 -0.11
8 8 18 -0.01 0.10
7 10 18 -0.02 0.13
7 11 18 0.02 0.06
6 12 18 0.09 0.01
6 13 18 -0.01 -0.07
5 14 18 -0.10 0.10
4 15 18 0.11 0.03
3 16 18 -0.03 -0.05
0 17 18 0.00 -0.02
1 17 18 -0.06 0.13
2 17 18 -0.04 0.01
8 5 19 0.03 0.02
8 6 19 -0.07 -0.06
8 7 19 0.18 0.08
7 9 19 0.18 -0.10
7 10 19 -0.01 -0.03
6 12 19 -0.11 0.12
5 13 19 0.14 0.04
5 14 19 0.00 -0.02
4 15 19 0.06 -0.08
2 16 19 0.07 -0.03
3 16 19 -0.07 -0.08
0 17 19 -0.01 -0.06
1 17 19 -0.04 -0.04
8 2 20 0.02 0.03
8 3 20 -0.10 0.02
8 4 20 0.06 -0.14
8 5 20 -0.07 -0.02
8 6 20 0.04 -0.15
7 8 20 -0.15 -0.15
7 9 20 0.01 0.11
6 11 20 0.21 0.06
6 12 20 0.07 -0.05
5 13 20 0.09 -0.14
4 14 20 -0.13 -0.11
3 15 20 -0.07 0.00
0 16 20 0.12 0.00
1 16 20 0.01 -0.01
2 16 20 0.00 0.01
8 0 21 0.01 0.09
8 1 21 -0.01 -0.03
8 2 21 -0.07 0.08
8 3 21 -0.11 -0.03
8 4 21 -0.02 0.01
8 5 21 -0.02 0.04
7 7 21 -0.04 0.05
7 8 21 0.10 -0.10
7 9 21 0.12 -0.11
6 10 21 -0.10 -0.21
6 11 21 0.01 -0.04
5 12 21 -0.15 -0.15
5 13 21 0.03 0.06
4 14 21 -0.07 0.05
2 15 21 -0.05 0.08
3 15 21 0.02 0.12
0 16 21 -0.07 0.00
1 16 21 0.13 0.08
8 0 22 -0.03 -0.01
8 1 22 -0.01 0.07
8 2 22 0.00 0.03
8 3 22 -0.07 -0.05
7 6 22 -0.08 -0.06
7 7 22 -0.17 0.05
7 8 22 -0.12 -0.11
6 10 22 0.02 -0.07
5 12 22 -0.11 -0.05
4 13 22 0.04 0.19
3 14 22 0.12 -0.02
0 15 22 0.01 0.01
1 15 22 0.03 -0.06
2 15 22 -0.03 -0.09
7 5 23 -0.09 0.07
7 6 23 0.18 0.13
7 7 23 -0.06 0.01
6 9 23 -0.16 -0.04
6 10 23 -0.10 -0.13
5 11 23 -0.10 0.24
4 12 23 0.14 -0.01
5 12 23 -0.04 -0.12
4 13 23 -0.02 0.05
2 14 23 0.04 0.06
3 14 23 0.01 -0.01
0 15 23 0.00 -0.12
1 15 23 -0.04 -0.14
7 0 24 0.05 0.01
7 1 24 0.14 0.07
7 2 24 0.01 -0.01
7 3 24 0.21 -0.09
7 4 24 -0.02 0.06
7 5 24 -0.02 -0.16
6 8 24 0.05 0.20
6 9 24 -0.07 0.16
5 10 24 0.19 0.09
5 11 24 -0.04 0.06
4 12 24 0.13 -0.05
3 13 24 -0.03 -0.04
0 14 24 -0.02 0.00
1 14 24 -0.18 0.08
2 14 24 0.02 0.09
7 0 25 0.00 -0.21
7 1 25 -0.02 0.05
7 2 25 -0.10 -0.06
7 3 25 0.06 0.06
7 4 25 -0.04 0.15
6 6 25 0.12 0.14
6 7 25 0.10 -0.12
6 8 25 0.10 -0.02
5 9 25 0.00 -0.04
5 10 25 0.12 -0.04
4 11 25 -0.05 -0.17
3 12 25 -0.03 0.06
4 12 25 0.06 0.00
1 13 25 0.07 0.04
2 13 25 0.11 -0.03
3 13 25 -0.05 -0.05
0 14 25 -0.12 0.00
1 14 25 -0.01 0.03
7 0 26 0.07 -0.01
7 1 26 0.11 0.05
6 4 26 -0.17 -0.21
6 5 26 0.05 -0.12
6 6 26 -0.08 0.10
6 7 26 -0.06 -0.01
5 8 26 0.06 0.09
5 9 26 -0.04 -0.13
4 10 26 -0.07 0.04
3 11 26 0.15 0.00
4 11 26 -0.06 0.03
2 12 26 -0.08 -0.06
3 12 26 -0.01 0.08
0 13 26 0.00 0.16
1 13 26 0.07 0.09
2 13 26 0.03 -0.13
6 0 27 0.00 -0.02
6 1 27 -0.24 0.12
6 2 27 -0.08 -0.05
6 3 27 0.05 0.17
6 4 27 -0.07 0.00
6 5 27 0.22 -0.03
5 7 27 0.08 -0.09
5 8 27 0.00 0.01
4 9 27 0.06 -0.12
4 10 27 0.00 0.06
2 11 27 0.07 0.12
3 11 27 0.04 -0.02
0 12 27 0.07 0.00
1 12 27 0.13 -0.06
2 12 27 -0.15 -0.08
0 13 27 0.00 -0.07
6 0 28 0.17 0.00
6 1 28 -0.04 0.06
6 2 28 0.05 -0.21
6 3 28 0.00 0.00
5 5 28 0.01 0.10
5 6 28 -0.11 -0.02
5 7 28 0.00 -0.12
4 8 28 -0.17 -0.06
3 9 28 -0.03 0.00
4 9 28 -0.03 0.09
3 10 28 -0.05 0.00
0 11 28 0.00 0.03
1 11 28 -0.02 0.00
2 11 28 -0.12 0.07
0 12 28 0.04 0.00
1 12 28 -0.09 0.01
5 0 29 0.01 0.20
5 1 29 -0.01 0.04
5 2 29 0.16 0.05
5 3 29 -0.03 0.10
5 4 29 -0.01 -0.08
5 5 29 0.01 0.09
4 6 29 0.09 0.05
4 7 29 0.02 0.08
3 8 29 0.04 -0.16
4 8 29 0.07 0.09
2 9 29 -0.12 0.02
3 9 29 -0.01 0.09
0 10 29 0.04 0.01
1 10 29 0.19 -0.02
2 10 29 -0.01 0.06
0 11 29 0.00 -0.14
1 11 29 -0.01 0.07
5 0 30 0.07 0.01
5 1 30 -0.07 -0.10
5 2 30 0.06 0.04
5 3 30 -0.09 0.08
4 4 30 0.11 0.03
4 5 30 0.07 -0.07
4 6 30 0.02 -0.12
3 7 30 -0.22 -0.10
4 7 30 0.03 0.03
2 8 30 0.08 0.03
3 8 30 0.05 0.02
0 9 30 0.00 0.00
1 9 30 -0.03 -0.23
2 9 30 -0.10 0.07
0 10 30 -0.10 0.00
1 10 30 0.02 0.04
4 0 31 -0.01 -0.12
4 1 31 0.10 -0.11
4 2 31 -0.05 -0.06
4 3 31 -0.09 -0.11
4 4 31 -0.02 0.03
3 5 31 0.09 0.00
4 5 31 -0.10 0.00
3 6 31 -0.06 0.14
2 7 31 -0.02 -0.11
3 7 31 -0.03 0.02
0 8 31 0.02 0.00
1 8 31 -0.11 0.03
2 8 31 0.10 0.20
0 9 31 0.01 0.00
1 9 31 0.04 -0.02
3 0 32 0.11 -0.01
4 0 32 -0.13 0.00
3 1 32 0.08 0.13
4 1 32 0.07 0.05
3 2 32 0.05 -0.13
4 2 32 -0.03 0.08
3 3 32 0.13 0.02
3 4 32 -0.02 -0.04
2 5 32 0.15 0.01
3 5 32 0.02 -0.07
0 6 32 0.13 -0.01
1 6 32 0.04 -0.12
2 6 32 -0.09 0.02
0 7 32 0.00 -0.02
1 7 32 0.02 -0.03
2 7 32 0.15 -0.07
0 8 32 -0.09 -0.01
2 0 33 0.00 0.19
3 0 33 0.00 -0.05
2 1 33 -0.06 0.02
3 1 33 -0.10 0.07
2 2 33 0.17 -0.01
3 2 33 -0.08 -0.04
0 3 33 0.00 -0.22
1 3 33 -0.12 -0.17
2 3 33 -0.02 0.07
3 3 33 0.08 0.10
0 4 33 -0.15 0.00
1 4 33 0.05 -0.06
2 4 33 0.01 -0.18
0 5 33 -0.01 0.05
1 5 33 -0.11 0.02
2 5 33 0.04 0.01
0 6 33 0.01 0.00
1 6 33 -0.11 0.01
0 0 34 -0.14 -0.01
1 0 34 -0.21 0.02
2 0 34 0.00 0.01
0 1 34 0.00 0.15
1 1 34 -0.05 -0.04
2 1 34 -0.12 -0.16
0 2 34 -0.01 0.01
1 2 34 -0.06 0.17
2 2 34 0.01 -0.01
0 3 34 0.00 0.03
1 3 34 -0.03 0.03
0 4 34 0.11 0.01
1 4 34 0.10 0.02
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 130720)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.46986(19) 0.70156(10) 0.75315(6) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.559039 0.683043 0.741034 0.037 Uiso 1 1 calc GR . . . .
O3 O 0.4570(2) 0.63523(10) 0.87971(6) 0.0265(3) Uani 1 1 d . . . . .
O13 O 0.19024(19) 0.82073(9) 0.66331(6) 0.0242(3) Uani 1 1 d . . . . .
O5 O 0.11306(19) 0.77829(10) 0.85049(6) 0.0256(3) Uani 1 1 d . . . . .
O12 O -0.18731(18) 0.69529(10) 0.72978(6) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.7336(2) 0.66734(11) 0.88643(6) 0.0289(4) Uani 1 1 d . . . . .
O7 O 0.4683(2) 0.55856(11) 0.68960(6) 0.0305(4) Uani 1 1 d . . . . .
O15 O -0.3017(2) 0.84896(11) 0.76935(7) 0.0313(4) Uani 1 1 d . . . . .
O11 O 0.3793(2) 0.72152(10) 0.59250(6) 0.0270(3) Uani 1 1 d . . . . .
O8 O 0.0587(2) 0.49210(10) 0.65604(6) 0.0320(4) Uani 1 1 d . . . . .
O9 O 0.1140(2) 0.50577(11) 0.57463(6) 0.0325(4) Uani 1 1 d . . . . .
O4 O 0.6482(2) 0.84810(11) 0.87133(6) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.651688 0.838257 0.840419 0.046 Uiso 1 1 calc GR . . . .
O14 O 0.0329(3) 0.92274(11) 0.62872(8) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.7477(3) 0.63652(13) 0.97204(7) 0.0447(5) Uani 1 1 d . . . . .
O10 O 0.3229(3) 0.77863(15) 0.51711(7) 0.0533(6) Uani 1 1 d . . . . .
C5 C 0.2390(3) 0.64218(13) 0.68086(8) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.320936 0.689688 0.678473 0.023 Uiso 1 1 calc R . . . .
C29 C 0.1308(3) 0.52759(14) 0.62268(8) 0.0232(4) Uani 1 1 d . . . . .
C10 C 0.0805(3) 0.68766(13) 0.69516(7) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.1982(3) 0.66609(13) 0.78747(8) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.2333(3) 0.66882(14) 0.58960(8) 0.0242(4) Uani 1 1 d . . . . .
H3 H 0.224545 0.642352 0.555658 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3211(3) 0.58271(14) 0.71692(8) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.249266 0.532511 0.724311 0.027 Uiso 1 1 calc R . . . .
C27 C 0.1588(3) 0.90133(14) 0.64956(9) 0.0282(5) Uani 1 1 d . . . . .
C4 C 0.2547(3) 0.59968(13) 0.62996(8) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.3624(3) 0.63214(14) 0.76441(8) 0.0219(4) Uani 1 1 d . . . . .
H7 H 0.418124 0.593573 0.788945 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2361(3) 0.71533(13) 0.83631(8) 0.0208(4) Uani 1 1 d . . . . .
C12 C -0.1284(3) 0.83515(15) 0.76066(9) 0.0258(5) Uani 1 1 d . . . . .
H12A H -0.063193 0.867974 0.785418 0.031 Uiso 1 1 calc R . . . .
H12B H -0.099055 0.856130 0.726840 0.031 Uiso 1 1 calc R . . . .
C11 C -0.0825(3) 0.74192(13) 0.76467(8) 0.0220(4) Uani 1 1 d . . . . .
H11 H -0.102604 0.721404 0.799599 0.026 Uiso 1 1 calc R . . . .
C19 C -0.0881(3) 0.64227(13) 0.69816(8) 0.0225(4) Uani 1 1 d . . . . .
H19A H -0.138677 0.636915 0.664501 0.027 Uiso 1 1 calc R . . . .
H19B H -0.075660 0.584961 0.712862 0.027 Uiso 1 1 calc R . . . .
C9 C 0.0993(3) 0.72425(13) 0.74953(8) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.158445 0.779904 0.747143 0.023 Uiso 1 1 calc R . . . .
C28 C 0.4313(3) 0.55977(15) 0.63644(8) 0.0254(5) Uani 1 1 d . . . . .
H28A H 0.433079 0.501393 0.622771 0.030 Uiso 1 1 calc R . . . .
H28B H 0.515027 0.594043 0.618320 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3177(3) 0.87670(14) 0.81111(9) 0.0272(5) Uani 1 1 d . . . . .
H18A H 0.334323 0.854239 0.777249 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.417216 0.907651 0.821680 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.222134 0.915208 0.811197 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.0774(3) 0.72134(14) 0.60091(8) 0.0240(4) Uani 1 1 d . . . . .
H2A H -0.020973 0.685372 0.594339 0.029 Uiso 1 1 calc R . . . .
H2B H 0.073525 0.769302 0.576997 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3680(3) 0.80585(15) 0.89915(8) 0.0252(5) Uani 1 1 d . . . . .
H17 H 0.348731 0.860760 0.916992 0.030 Uiso 1 1 calc R . . . .
C1 C 0.0618(3) 0.75768(13) 0.65450(8) 0.0215(4) Uani 1 1 d . . . . .
H1 H -0.049394 0.785187 0.658205 0.026 Uiso 1 1 calc R . . . .
C13 C 0.2860(3) 0.80474(14) 0.84664(8) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.2889(3) 0.66565(15) 0.88365(8) 0.0253(5) Uani 1 1 d . . . . .
H15A H 0.210384 0.617867 0.890491 0.030 Uiso 1 1 calc R . . . .
C21 C 0.5804(3) 0.69813(14) 0.86901(8) 0.0238(4) Uani 1 1 d . . . . .
H21 H 0.586665 0.707348 0.831993 0.029 Uiso 1 1 calc R . . . .
C23 C 0.7669(3) 0.69924(16) 0.93583(8) 0.0290(5) Uani 1 1 d . . . . .
H23 H 0.882254 0.722528 0.937279 0.035 Uiso 1 1 calc R . . . .
C26 C 0.0936(3) 0.58817(14) 0.80375(9) 0.0265(5) Uani 1 1 d . . . . .
H26A H 0.046795 0.560589 0.774030 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.003343 0.606814 0.825772 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.164598 0.547886 0.821722 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.5541(3) 0.78403(15) 0.89551(8) 0.0245(5) Uani 1 1 d . . . . .
C2' C 0.5468(3) 0.83457(16) 0.56749(10) 0.0313(5) Uani 1 1 d . . . . .
C1' C 0.4061(3) 0.77713(16) 0.55473(9) 0.0328(5) Uani 1 1 d . . . . .
C3' C 0.5680(4) 0.90200(17) 0.53848(10) 0.0370(6) Uani 1 1 d . . . . .
H3' H 0.494482 0.907659 0.510842 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6422(3) 0.76989(17) 0.94584(9) 0.0297(5) Uani 1 1 d . . . . .
H22A H 0.699514 0.822236 0.956864 0.036 Uiso 1 1 calc R . . . .
H22B H 0.561861 0.752703 0.971993 0.036 Uiso 1 1 calc R . . . .
C31 C 0.2977(4) 0.95981(16) 0.66390(11) 0.0381(6) Uani 1 1 d . . . . .
H31A H 0.313962 0.957870 0.700265 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.269981 1.017866 0.653756 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.399999 0.941930 0.647051 0.057 Uiso 1 1 calc GR . . . .
C16 C 0.2808(3) 0.73182(16) 0.92505(8) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.341278 0.713215 0.955407 0.035 Uiso 1 1 calc R . . . .
H16B H 0.164794 0.746021 0.933993 0.035 Uiso 1 1 calc R . . . .
C30 C 0.0004(4) 0.43597(18) 0.56613(11) 0.0411(6) Uani 1 1 d . . . . .
H30A H 0.002135 0.420328 0.530599 0.062 Uiso 1 1 calc GR . . . .
H30B H -0.112210 0.453221 0.575618 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.034343 0.387141 0.586417 0.062 Uiso 1 1 calc GR . . . .
C4' C 0.6951(5) 0.9698(2) 0.54478(12) 0.0542(9) Uani 1 1 d . . . . .
H4'A H 0.759873 0.975235 0.513864 0.081 Uiso 1 1 calc GR . . . .
H4'B H 0.769306 0.954975 0.572540 0.081 Uiso 1 1 calc GR . . . .
H4'C H 0.639902 1.023805 0.552093 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.8698(6) 0.5712(2) 0.96819(12) 0.0630(11) Uani 1 1 d . . . . .
H24A H 0.862891 0.544743 0.935035 0.094 Uiso 1 1 calc GR . . . .
H24B H 0.849711 0.528315 0.994063 0.094 Uiso 1 1 calc GR . . . .
H24C H 0.980499 0.595758 0.972820 0.094 Uiso 1 1 calc GR . . . .
C5' C 0.6474(4) 0.8138(2) 0.61310(15) 0.0621(11) Uani 1 1 d . . . . .
H5'A H 0.573802 0.809420 0.642227 0.093 Uiso 1 1 calc GR . . . .
H5'B H 0.729174 0.858811 0.618858 0.093 Uiso 1 1 calc GR . . . .
H5'C H 0.704873 0.759721 0.608034 0.093 Uiso 1 1 calc GR . . . .
H15 H -0.354(5) 0.810(2) 0.7489(13) 0.056(10) Uiso 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O6 0.0169(7) 0.0270(8) 0.0306(8) -0.0051(6) 0.0014(6) -0.0004(6)
O3 0.0240(8) 0.0246(8) 0.0309(8) 0.0034(6) -0.0041(6) 0.0007(6)
O13 0.0227(8) 0.0175(7) 0.0325(8) 0.0035(6) -0.0026(6) -0.0015(6)
O5 0.0166(7) 0.0284(8) 0.0318(8) -0.0056(7) 0.0020(6) 0.0021(6)
O12 0.0147(7) 0.0294(8) 0.0352(8) -0.0085(7) -0.0002(6) -0.0009(6)
O2 0.0231(8) 0.0370(9) 0.0265(8) -0.0043(7) -0.0029(6) 0.0053(7)
O7 0.0268(9) 0.0342(9) 0.0306(9) -0.0057(7) -0.0026(7) 0.0116(7)
O15 0.0205(8) 0.0307(9) 0.0426(9) -0.0058(7) 0.0009(7) 0.0044(7)
O11 0.0247(8) 0.0247(8) 0.0317(8) 0.0047(6) 0.0019(6) -0.0049(7)
O8 0.0403(10) 0.0243(8) 0.0312(9) -0.0025(7) 0.0065(8) -0.0091(7)
O9 0.0399(10) 0.0302(9) 0.0274(8) -0.0011(7) -0.0024(7) -0.0126(8)
O4 0.0277(8) 0.0319(9) 0.0331(8) -0.0014(7) -0.0005(7) -0.0081(7)
O14 0.0380(10) 0.0265(9) 0.0618(12) 0.0107(8) -0.0131(9) 0.0032(8)
O1 0.0589(13) 0.0434(11) 0.0319(9) 0.0035(8) 0.0007(9) 0.0127(10)
O10 0.0619(14) 0.0625(14) 0.0357(10) 0.0138(9) -0.0069(10) -0.0342(12)
C5 0.0179(10) 0.0169(9) 0.0231(10) -0.0004(8) 0.0006(8) -0.0005(8)
C29 0.0234(11) 0.0201(10) 0.0261(11) -0.0011(8) 0.0002(9) 0.0006(9)
C10 0.0169(10) 0.0170(9) 0.0226(10) 0.0003(8) -0.0014(8) -0.0013(8)
C8 0.0191(10) 0.0178(10) 0.0239(10) 0.0003(8) -0.0010(8) -0.0002(8)
C3 0.0229(11) 0.0235(11) 0.0263(10) 0.0001(9) 0.0012(8) -0.0057(9)
C6 0.0235(11) 0.0178(10) 0.0267(11) -0.0007(8) -0.0008(9) 0.0038(8)
C27 0.0314(13) 0.0193(11) 0.0341(12) 0.0044(9) 0.0020(10) 0.0019(9)
C4 0.0239(11) 0.0193(10) 0.0249(10) -0.0016(8) 0.0032(9) -0.0001(9)
C7 0.0191(10) 0.0194(10) 0.0271(10) 0.0008(8) -0.0023(8) 0.0022(8)
C14 0.0179(10) 0.0211(10) 0.0234(10) -0.0004(8) 0.0017(8) 0.0003(8)
C12 0.0185(10) 0.0259(11) 0.0329(12) -0.0016(9) 0.0032(9) 0.0038(9)
C11 0.0171(10) 0.0232(11) 0.0258(10) -0.0022(8) 0.0001(8) -0.0009(8)
C19 0.0190(10) 0.0203(10) 0.0282(10) -0.0027(8) -0.0003(8) -0.0023(8)
C9 0.0171(10) 0.0166(9) 0.0247(10) -0.0009(8) -0.0006(8) 0.0000(8)
C28 0.0241(11) 0.0241(11) 0.0281(11) -0.0018(9) 0.0015(9) 0.0014(9)
C18 0.0251(12) 0.0211(11) 0.0355(12) 0.0004(9) -0.0045(9) -0.0011(9)
C2 0.0237(11) 0.0234(11) 0.0248(10) 0.0029(8) -0.0021(8) -0.0025(9)
C17 0.0223(11) 0.0275(11) 0.0259(11) -0.0067(9) -0.0012(9) 0.0012(9)
C1 0.0173(10) 0.0190(10) 0.0282(10) 0.0026(8) -0.0020(8) -0.0005(8)
C13 0.0185(10) 0.0224(10) 0.0275(10) -0.0038(8) 0.0004(8) 0.0019(8)
C15 0.0217(11) 0.0287(12) 0.0254(11) 0.0033(9) -0.0008(8) -0.0038(9)
C21 0.0216(10) 0.0266(11) 0.0231(10) -0.0010(8) -0.0012(8) 0.0017(9)
C23 0.0231(11) 0.0382(13) 0.0255(11) -0.0040(10) -0.0047(9) -0.0015(10)
C26 0.0271(12) 0.0209(10) 0.0316(11) 0.0037(9) -0.0015(9) -0.0043(9)
C20 0.0219(11) 0.0267(11) 0.0250(11) -0.0028(9) -0.0007(9) -0.0014(9)
C2' 0.0259(12) 0.0281(12) 0.0399(13) 0.0003(10) 0.0050(10) -0.0009(10)
C1' 0.0349(13) 0.0315(12) 0.0320(12) 0.0032(10) 0.0054(10) -0.0058(11)
C3' 0.0458(16) 0.0340(13) 0.0311(13) -0.0005(10) 0.0025(11) -0.0121(12)
C22 0.0250(11) 0.0368(13) 0.0274(11) -0.0071(10) -0.0031(9) -0.0003(10)
C31 0.0374(15) 0.0221(12) 0.0547(16) 0.0049(11) -0.0034(12) -0.0043(10)
C16 0.0249(12) 0.0399(13) 0.0228(10) -0.0007(9) 0.0029(9) -0.0022(10)
C30 0.0471(16) 0.0360(14) 0.0403(14) -0.0048(11) -0.0059(12) -0.0185(13)
C4' 0.074(2) 0.0435(17) 0.0450(16) 0.0041(13) -0.0084(16) -0.0293(16)
C24 0.094(3) 0.053(2) 0.0421(17) -0.0035(14) -0.0082(17) 0.035(2)
C5' 0.0380(16) 0.0509(19) 0.097(3) 0.0351(19) -0.0298(17) -0.0172(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O6 H6 109.5 . . ?
C21 O3 C15 115.88(17) . . ?
C27 O13 C1 117.84(17) . . ?
C14 O5 C13 61.65(14) . . ?
C19 O12 C11 110.39(16) . . ?
C21 O2 C23 110.29(17) . . ?
C6 O7 C28 108.83(17) . . ?
C12 O15 H15 105(2) . . ?
C1' O11 C3 117.61(19) . . ?
C29 O9 C30 114.20(19) . . ?
C20 O4 H4 109.5 . . ?
C23 O1 C24 112.7(2) . . ?
C10 C5 H5 102.6 . . ?
C10 C5 C4 120.28(18) . . ?
C6 C5 H5 102.6 . . ?
C6 C5 C10 120.46(18) . . ?
C6 C5 C4 105.19(17) . . ?
C4 C5 H5 102.6 . . ?
O8 C29 O9 122.9(2) . . ?
O8 C29 C4 124.7(2) . . ?
O9 C29 C4 112.37(19) . . ?
C5 C10 C19 122.56(17) . . ?
C5 C10 C9 109.00(16) . . ?
C5 C10 C1 103.97(17) . . ?
C19 C10 C9 102.04(16) . . ?
C19 C10 C1 106.35(17) . . ?
C1 C10 C9 113.20(16) . . ?
C7 C8 C9 111.98(17) . . ?
C14 C8 C7 109.78(17) . . ?
C14 C8 C9 110.38(17) . . ?
C14 C8 C26 105.56(17) . . ?
C26 C8 C7 107.48(17) . . ?
C26 C8 C9 111.42(17) . . ?
O11 C3 H3 110.2 . . ?
O11 C3 C4 106.16(17) . . ?
O11 C3 C2 110.25(17) . . ?
C4 C3 H3 110.2 . . ?
C2 C3 H3 110.2 . . ?
C2 C3 C4 109.60(17) . . ?
O7 C6 C5 101.71(17) . . ?
O7 C6 H6A 111.5 . . ?
O7 C6 C7 112.09(18) . . ?
C5 C6 H6A 111.5 . . ?
C5 C6 C7 108.11(17) . . ?
C7 C6 H6A 111.5 . . ?
O13 C27 C31 111.7(2) . . ?
O14 C27 O13 123.3(2) . . ?
O14 C27 C31 125.0(2) . . ?
C5 C4 C29 112.83(18) . . ?
C5 C4 C3 107.68(17) . . ?
C5 C4 C28 98.85(17) . . ?
C29 C4 C3 111.37(18) . . ?
C29 C4 C28 108.03(17) . . ?
C3 C4 C28 117.57(18) . . ?
O6 C7 C8 109.61(17) . . ?
O6 C7 C6 110.42(18) . . ?
O6 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C6 C7 C8 108.65(17) . . ?
C6 C7 H7 109.4 . . ?
O5 C14 C8 115.31(17) . . ?
O5 C14 C13 59.35(13) . . ?
O5 C14 C15 108.70(17) . . ?
C13 C14 C8 133.08(19) . . ?
C13 C14 C15 104.67(17) . . ?
C15 C14 C8 119.25(18) . . ?
O15 C12 H12A 109.2 . . ?
O15 C12 H12B 109.2 . . ?
O15 C12 C11 111.89(19) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O12 C11 C12 107.59(18) . . ?
O12 C11 H11 109.8 . . ?
O12 C11 C9 106.93(16) . . ?
C12 C11 H11 109.8 . . ?
C12 C11 C9 112.74(18) . . ?
C9 C11 H11 109.8 . . ?
O12 C19 C10 104.59(16) . . ?
O12 C19 H19A 110.8 . . ?
O12 C19 H19B 110.8 . . ?
C10 C19 H19A 110.8 . . ?
C10 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C10 C9 C8 115.36(16) . . ?
C10 C9 H9 108.0 . . ?
C8 C9 H9 108.0 . . ?
C11 C9 C10 102.50(16) . . ?
C11 C9 C8 114.46(17) . . ?
C11 C9 H9 108.0 . . ?
O7 C28 C4 107.46(17) . . ?
O7 C28 H28A 110.2 . . ?
O7 C28 H28B 110.2 . . ?
C4 C28 H28A 110.2 . . ?
C4 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C3 C2 C1 116.66(18) . . ?
H2A C2 H2B 107.3 . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C13 C17 H17 112.0 . . ?
C20 C17 H17 112.0 . . ?
C20 C17 C13 110.80(18) . . ?
C16 C17 H17 112.0 . . ?
C16 C17 C13 101.82(18) . . ?
C16 C17 C20 107.78(19) . . ?
O13 C1 C10 107.67(16) . . ?
O13 C1 C2 110.19(17) . . ?
O13 C1 H1 109.0 . . ?
C10 C1 H1 109.0 . . ?
C2 C1 C10 112.02(17) . . ?
C2 C1 H1 109.0 . . ?
O5 C13 C14 59.00(13) . . ?
O5 C13 C18 115.03(18) . . ?
O5 C13 C17 110.29(18) . . ?
C14 C13 C18 130.03(19) . . ?
C14 C13 C17 107.03(18) . . ?
C18 C13 C17 119.41(19) . . ?
O3 C15 C14 111.56(17) . . ?
O3 C15 H15A 110.9 . . ?
O3 C15 C16 108.76(18) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 C14 103.57(18) . . ?
C16 C15 H15A 110.9 . . ?
O3 C21 H21 109.4 . . ?
O3 C21 C20 114.90(18) . . ?
O2 C21 O3 107.71(17) . . ?
O2 C21 H21 109.4 . . ?
O2 C21 C20 105.77(18) . . ?
C20 C21 H21 109.4 . . ?
O2 C23 H23 109.7 . . ?
O2 C23 C22 107.09(18) . . ?
O1 C23 O2 111.6(2) . . ?
O1 C23 H23 109.7 . . ?
O1 C23 C22 108.9(2) . . ?
C22 C23 H23 109.7 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C20 C17 112.93(19) . . ?
O4 C20 C21 110.07(18) . . ?
O4 C20 C22 104.75(18) . . ?
C17 C20 C21 110.98(18) . . ?
C22 C20 C17 115.26(19) . . ?
C22 C20 C21 102.16(18) . . ?
C1' C2' C5' 117.7(2) . . ?
C3' C2' C1' 116.8(2) . . ?
C3' C2' C5' 125.4(3) . . ?
O11 C1' C2' 110.2(2) . . ?
O10 C1' O11 122.9(2) . . ?
O10 C1' C2' 126.9(2) . . ?
C2' C3' H3' 116.7 . . ?
C2' C3' C4' 126.7(3) . . ?
C4' C3' H3' 116.7 . . ?
C23 C22 C20 104.91(18) . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C20 C22 H22A 110.8 . . ?
C20 C22 H22B 110.8 . . ?
H22A C22 H22B 108.8 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C16 H16A 111.8 . . ?
C17 C16 H16B 111.8 . . ?
C15 C16 C17 100.11(17) . . ?
C15 C16 H16A 111.8 . . ?
C15 C16 H16B 111.8 . . ?
H16A C16 H16B 109.5 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 H6 0.8400 . ?
O6 C7 1.427(3) . ?
O3 C15 1.440(3) . ?
O3 C21 1.433(3) . ?
O13 C27 1.346(3) . ?
O13 C1 1.453(3) . ?
O5 C14 1.452(3) . ?
O5 C13 1.458(3) . ?
O12 C11 1.456(3) . ?
O12 C19 1.431(3) . ?
O2 C21 1.405(3) . ?
O2 C23 1.437(3) . ?
O7 C6 1.443(3) . ?
O7 C28 1.450(3) . ?
O15 C12 1.432(3) . ?
O15 H15 0.93(4) . ?
O11 C3 1.442(3) . ?
O11 C1' 1.353(3) . ?
O8 C29 1.201(3) . ?
O9 C29 1.335(3) . ?
O9 C30 1.449(3) . ?
O4 H4 0.8400 . ?
O4 C20 1.418(3) . ?
O14 C27 1.205(3) . ?
O1 C23 1.391(3) . ?
O1 C24 1.427(4) . ?
O10 C1' 1.208(3) . ?
C5 H5 1.0000 . ?
C5 C10 1.513(3) . ?
C5 C6 1.498(3) . ?
C5 C4 1.520(3) . ?
C29 C4 1.525(3) . ?
C10 C19 1.537(3) . ?
C10 C9 1.569(3) . ?
C10 C1 1.555(3) . ?
C8 C7 1.554(3) . ?
C8 C14 1.548(3) . ?
C8 C9 1.581(3) . ?
C8 C26 1.551(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.542(3) . ?
C3 C2 1.534(3) . ?
C6 H6A 1.0000 . ?
C6 C7 1.525(3) . ?
C27 C31 1.499(4) . ?
C4 C28 1.565(3) . ?
C7 H7 1.0000 . ?
C14 C13 1.491(3) . ?
C14 C15 1.546(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.519(3) . ?
C11 H11 1.0000 . ?
C11 C9 1.545(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 H9 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.500(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.546(3) . ?
C17 H17 1.0000 . ?
C17 C13 1.550(3) . ?
C17 C20 1.541(3) . ?
C17 C16 1.527(3) . ?
C1 H1 1.0000 . ?
C15 H15A 1.0000 . ?
C15 C16 1.521(3) . ?
C21 H21 1.0000 . ?
C21 C20 1.542(3) . ?
C23 H23 1.0000 . ?
C23 C22 1.523(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 C22 1.535(3) . ?
C2' C1' 1.489(3) . ?
C2' C3' 1.326(4) . ?
C2' C5' 1.498(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.490(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.112 0.393 0.025 27 4 ' '
2 0.111 0.893 0.475 27 4 ' '
3 0.388 0.107 0.975 27 4 ' '
4 0.612 0.607 0.525 27 4 ' '
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
-1 0 0 0.3 0.4
1 0 0 0.5 0.5
1 0 0 1.6 1
-2 0 0 2929.31 56.99
-2 0 0 2906.21 55.39
2 0 0 2744.13 65.89
-3 0 0 0.6 0.7
3 0 0 1.3 1.9
-3 0 0 -1.2 0.8
4 0 0 161.38 15.6
5 0 0 1.2 5.6
-6 0 0 871.01 30.7
6 0 0 841.52 48.8
-7 0 0 5.3 4
-8 0 0 49.7 6.9
-9 0 0 0.9 1.8
0 1 0 0.2 0.4
0 -1 0 1.4 0.6
-1 -1 0 3446.36 66.79
-1 1 0 3318.47 66.69
-1 1 0 3362.26 65.39
1 -1 0 3438.16 64.79
1 -1 0 3333.87 66.09
1 1 0 3320.67 66.29
2 1 0 267.07 15.4
-2 1 0 286.97 9.6
-2 1 0 277.47 10.4
2 -1 0 273.27 13
-2 -1 0 271.57 10.4
2 1 0 293.47 10.8
3 1 0 2828.82 76.39
-3 1 0 2940.21 58.99
-3 1 0 2814.12 58.89
3 -1 0 2885.31 71.19
-3 -1 0 2909.61 60.39
4 1 0 156.88 16.6
4 -1 0 181.48 15.1
5 -1 0 314.37 23.7
-5 -1 0 304.07 15.6
5 1 0 305.07 27.3
-6 1 0 7.6 4.2
-6 -1 0 3.3 3.3
6 1 0 -1.4 10.5
6 -1 0 -15 9.5
-7 -1 0 3 3.2
-7 1 0 -0.9 2.9
-8 1 0 48.5 7
-8 -1 0 41.2 6.6
-9 -1 0 68.89 6.6
-9 1 0 80.79 9.2
-1 2 0 16.2 2.9
-1 -2 0 15.8 3
1 2 0 14.9 2.9
1 -2 0 17.1 2.2
-1 2 0 17.2 2.4
1 -2 0 17.5 2.7
-2 2 0 2716.33 70.89
2 2 0 2873.01 61.79
2 -2 0 2896.91 60.99
2 2 0 2767.62 70.99
-2 -2 0 2687.73 61.59
-2 2 0 2838.72 62.99
2 -2 0 2814.62 58.39
-3 2 0 4128.39 88.69
3 2 0 4378.36 90.79
3 -2 0 4318.67 94.69
-3 -2 0 4265.37 89.59
-3 2 0 4290.47 88.29
3 2 0 4284.17 107.09
4 2 0 406.26 28.1
-4 -2 0 374.56 11.6
-4 -2 0 397.36 13
4 -2 0 428.86 22.7
5 2 0 38.9 10.5
5 -2 0 34.8 8.8
-5 2 0 47.9 7.5
-5 -2 0 53.69 6
6 2 0 380.16 37
-6 -2 0 461.55 20.3
-6 2 0 411.56 20.5
-7 -2 0 244.68 14.8
-7 2 0 243.38 15.6
-8 -2 0 2.1 2.5
-8 2 0 6.2 3.2
-9 2 0 5.8 2.6
-9 -2 0 7.4 3.3
0 3 0 2.2 2
0 -3 0 2.2 1.9
1 3 0 3.9 2.3
1 -3 0 8.6 2.8
-1 3 0 7 2
-1 3 0 2.2 2.7
-1 -3 0 4.1 2.1
2 -3 0 483.65 15.7
-2 -3 0 462.65 19.2
-2 3 0 465.55 18.7
-2 3 0 474.95 16.8
2 3 0 465.55 19.2
3 3 0 22.4 6.9
-3 3 0 26.8 4.4
3 3 0 27.6 5.1
-3 -3 0 33.5 5.1
3 -3 0 23.9 4.5
4 -3 0 854.51 32.7
4 3 0 797.52 42.3
-4 3 0 841.62 26.8
5 -3 0 24.7 7
-5 -3 0 23.8 4.9
5 3 0 28.2 9.2
-6 3 0 -4.3 3.4
-6 3 0 -1.4 1.8
-6 -3 0 2.5 2.9
-7 -3 0 59.29 7.7
-7 3 0 41.7 7.7
7 3 0 49.3 5.2
-8 -3 0 4 3
8 3 0 7.8 2
-8 3 0 0.9 2.9
8 -3 0 2.1 3.1
-9 3 0 151.68 8.6
-9 -3 0 153.38 11
0 -4 0 2.2 2.2
0 4 0 3.1 2.2
1 -4 0 2859.61 69.39
-1 -4 0 2961.4 72.19
-1 4 0 3007.9 63.59
-1 4 0 3010.3 72.49
1 4 0 3037 73.19
2 -4 0 2300.87 56.19
-2 4 0 2295.47 51.79
2 4 0 2297.07 60.49
-2 -4 0 2248.38 59.59
-2 4 0 2187.18 58.79
3 4 0 12 5.4
3 4 0 18.5 4.8
-3 4 0 18.7 5.1
3 -4 0 14.4 3.4
3 -4 0 14 3.6
-4 4 0 2117.29 56.79
4 -4 0 2098.39 55.09
4 4 0 2252.57 93.09
-5 4 0 566.54 24.9
5 4 0 580.64 42.6
5 -4 0 516.35 24.4
-5 -4 0 497.65 21.2
-5 4 0 536.45 23.2
-6 4 0 211.58 15
-6 -4 0 217.68 13.2
6 4 0 227.08 9.6
6 -4 0 192.38 9.9
-6 4 0 216.88 11.8
-7 4 0 45.9 7.7
7 4 0 53.99 5.1
7 -4 0 57.69 6
-7 -4 0 58.69 7.2
8 -4 0 -2.7 2.3
-8 4 0 1.8 2.5
-8 -4 0 -0.9 2.3
-9 4 0 80.69 5.9
0 5 0 -0.2 2.1
-1 5 0 15.5 4.5
1 -5 0 21.2 4.9
-1 -5 0 20.3 5.1
-1 5 0 15.4 4
1 5 0 15 4.8
-2 -5 0 87.59 10.1
2 5 0 77.69 9.8
-2 5 0 80.49 6.5
2 -5 0 81.09 8.7
-2 5 0 78.09 9.5
-3 5 0 1463.25 48.8
3 -5 0 1464.05 44.2
-3 -5 0 1417.26 47.9
3 5 0 1453.75 58.69
3 5 0 1454.45 50.09
4 5 0 1260.97 59.99
4 5 0 1179.68 27.9
5 -5 0 0.7 2.3
-5 -5 0 2.5 2.3
5 5 0 24.7 13
5 5 0 5.4 1.7
-6 -5 0 432.16 19
-6 5 0 482.85 32.8
6 -5 0 425.16 16.1
6 5 0 440.86 14.5
-6 5 0 441.06 17.7
7 5 0 9.9 2.7
7 -5 0 11.5 3.3
-7 -5 0 9.5 3.7
-7 5 0 7.6 3.7
8 5 0 21.7 3.4
-8 5 0 31.1 5.7
-8 -5 0 28.7 5.1
8 -5 0 33.1 4.4
-9 5 0 76.89 5.4
0 6 0 1100.69 42.6
0 -6 0 1050.79 40
-1 6 0 4 2.7
1 6 0 8.4 4.8
-1 -6 0 9.5 3.9
-1 6 0 4.8 3.3
1 -6 0 0.1 3.2
2 6 0 5872.41 135.49
-2 6 0 5567.14 114.69
-2 -6 0 5477.95 131.99
2 -6 0 5466.65 127.29
3 6 0 1467.45 32.8
3 6 0 1694.23 66.59
3 -6 0 1431.66 41.5
3 -6 0 1532.75 49.6
4 6 0 139.39 20.9
4 -6 0 121.59 8.1
-5 -6 0 14.3 3.7
-5 6 0 10.1 2.9
5 -6 0 14.1 5.1
6 6 0 15.4 3
-6 -6 0 17.7 4.6
-6 6 0 16.3 4.9
-6 6 0 12 3.4
6 -6 0 10.6 3.1
-7 6 0 7.4 4.1
-7 6 0 -2.2 1.9
7 -6 0 2 2.1
-7 -6 0 7.2 3.2
-8 6 0 -0.1 2.1
8 6 0 2 1.2
8 -6 0 0.9 2.3
-9 6 0 1.3 1.6
0 -7 0 0.8 4
0 7 0 -2.5 4.1
-1 7 0 1560.44 45.7
-1 7 0 1664.83 59.39
-1 -7 0 1584.04 56.39
1 -7 0 1601.14 55.19
1 7 0 1617.34 58.29
-2 -7 0 86.09 12.3
2 -7 0 85.79 11.4
2 7 0 74.79 4.5
2 7 0 68.89 12.4
2 -7 0 66.89 6.1
3 7 0 99.19 5.3
3 -7 0 87.99 7
3 7 0 99.69 16.8
3 -7 0 93.39 12.8
4 -7 0 218.48 11.6
4 7 0 199.98 26.7
-4 -7 0 222.38 12.2
-4 7 0 224.08 12.1
-4 -7 0 224.98 11.5
-5 -7 0 288.27 12.9
-5 7 0 282.67 13.9
-5 -7 0 270.37 13.6
5 -7 0 264.67 12.9
-6 7 0 -0.7 3.2
-6 -7 0 3.9 3
-6 7 0 0.1 2.1
-7 7 0 20.1 4.2
-7 7 0 13.4 4.5
-7 -7 0 24.9 7
7 7 0 18.5 3
7 -7 0 17.1 3.5
-8 7 0 17.9 5.4
8 -7 0 14.1 3.4
8 7 0 11.8 2.3
0 -8 0 808.12 22.5
0 8 0 794.92 23.1
0 -8 0 769.72 39.2
0 8 0 869.61 43.9
1 -8 0 49.3 4.9
-1 -8 0 81.19 12.9
1 -8 0 44 9.8
1 8 0 50.89 4.3
1 8 0 64.99 13.3
-1 8 0 56.09 8.6
-1 8 0 41.9 10.6
-2 8 0 8.7 10.1
2 8 0 11.6 2.4
2 8 0 11 7
2 -8 0 8.7 3
-2 8 0 6.1 3.5
2 -8 0 16 5.8
3 -8 0 293.97 13.5
-3 8 0 272.07 13.2
3 8 0 305.57 29.9
-3 -8 0 269.27 14.4
3 8 0 275.97 10.2
-4 -8 0 457.85 19.3
-4 8 0 490.85 18.9
4 8 0 467.85 41.6
4 -8 0 455.05 18.1
4 8 0 473.95 14.8
-5 8 0 255.17 14
-5 -8 0 233.58 12.2
-5 -8 0 211.98 17.2
5 -8 0 252.57 12.8
5 8 0 239.18 10.2
-6 8 0 209.08 14.4
6 8 0 198.48 9.5
6 -8 0 195.88 11.5
-6 8 0 210.28 12.6
7 -8 0 141.99 9
7 8 0 134.09 7.6
-7 8 0 143.59 10.3
-7 8 0 142.99 10.8
-8 8 0 31.5 4.3
8 8 0 31.8 3.8
0 9 0 8.1 2.4
0 -9 0 13.2 7.1
0 9 0 -3.7 7.1
0 -9 0 1.9 1.6
1 9 0 24.9 17.3
1 -9 0 6.9 7.5
1 9 0 15 3.4
-1 -9 0 13.5 6.7
-1 9 0 9.2 6.9
-1 9 0 13.2 11.1
1 -9 0 17 3.5
2 9 0 24.7 8.1
-2 9 0 25.2 4.8
2 9 0 26.3 3.5
-2 9 0 24.5 5.6
-2 -9 0 23.1 5.4
2 -9 0 29 4.6
-3 9 0 38.6 5.5
3 9 0 43.6 4.2
3 -9 0 55.09 6.1
3 9 0 29.3 10.9
-3 -9 0 45.8 6.7
-4 -9 0 923.11 30.4
4 -9 0 943.51 29.3
4 9 0 955.7 25.2
-4 9 0 943.11 30.3
5 9 0 124.99 7.6
-5 9 0 118.49 9.9
-5 -9 0 122.79 8.8
5 -9 0 123.69 9.1
-6 9 0 1.7 2.2
-6 -9 0 -0.5 1.9
6 -9 0 2.2 2.3
-6 9 0 4.3 3.4
-7 9 0 118.39 8.9
7 -9 0 100.59 7.5
7 9 0 111.49 7
8 9 0 10 2.5
8 -9 0 13.3 2.8
0 10 0 80.29 7.4
0 -10 0 76.89 6.1
-1 -10 0 145.69 11.7
-1 10 0 158.88 11
1 10 0 165.88 21.2
-1 10 0 153.48 12.9
1 -10 0 148.89 9
1 10 0 151.08 9.3
2 -10 0 82.29 7
-2 -10 0 62.39 8
2 10 0 77.39 6.3
2 10 0 100.59 19.1
-2 10 0 59.59 8.7
-2 10 0 65.19 7.6
-3 10 0 51.39 6.8
-3 -10 0 41.9 7
3 -10 0 55.89 6.1
3 10 0 45.7 4.9
4 10 0 65.69 5.9
-4 -10 0 91.29 12.3
-4 10 0 69.49 8.9
4 -10 0 65.49 6.9
-5 10 0 178.78 12.5
5 -10 0 175.38 11.1
-5 -10 0 174.78 10.7
5 10 0 171.88 9.7
6 -10 0 -0.8 1.9
-6 10 0 3 3.3
-6 -10 0 -0.5 1.7
-6 10 0 -0.2 2.1
6 10 0 0.9 1.7
7 -10 0 16.8 3.3
-7 10 0 20 4.3
7 10 0 20 3.6
8 10 0 1.1 1.7
0 11 0 1.7 3.5
0 11 0 -9.6 7.9
0 11 0 2.7 3
0 -11 0 2.6 2.1
0 -11 0 -2.2 2.7
-1 11 0 46.1 8.7
1 11 0 49.8 15.2
1 11 0 42.5 6.3
1 -11 0 42.6 6.9
1 -11 0 36.2 4.9
-1 11 0 49.4 7.5
-1 -11 0 33.1 6.2
2 -11 0 2.7 5
-2 11 0 1.7 3.3
2 11 0 6.6 3
2 11 0 -4.8 8.6
-2 11 0 5.8 2.9
-2 -11 0 6 3.1
2 -11 0 5 2.3
-3 -11 0 102.29 10.5
-3 11 0 111.19 11.2
3 -11 0 109.59 8.7
3 11 0 98.99 7.8
4 -11 0 322.57 22.3
4 11 0 381.86 21.6
-4 -11 0 342.97 17.3
-4 11 0 350.26 18.7
5 11 0 -0.3 2.1
-5 -11 0 -3.3 1.7
-5 11 0 3.2 2.9
5 -11 0 -1.9 1.9
6 -11 0 340.57 15.2
6 11 0 357.96 15
-6 11 0 360.36 17.7
7 11 0 24 4.2
-7 11 0 27.2 4.4
7 -11 0 32.8 4.4
8 11 0 22.5 4.3
8 -11 0 16.3 2.6
0 12 0 6 4.2
0 -12 0 6.5 3.6
0 12 0 12.2 4.9
-1 12 0 102.59 10.9
1 12 0 136.69 13.7
1 12 0 68.29 18.8
-1 12 0 115.99 13.2
1 -12 0 94.79 7.7
-1 -12 0 110.49 10.7
1 12 0 92.99 9.1
1 -12 0 89.09 10
2 -12 0 -6.7 4.1
2 -12 0 2.5 2.4
2 12 0 3.1 2.8
2 12 0 9 7.1
3 -12 0 87.09 10.6
-3 12 0 85.99 9.7
3 12 0 89.59 10.9
-3 -12 0 98.09 9.7
4 -12 0 2.4 2.1
-4 -12 0 -3 1.8
-4 12 0 3.3 2.5
4 12 0 0 2.2
5 -12 0 1.5 1.9
-5 -12 0 5.8 2.3
5 12 0 3.9 2.3
-5 12 0 5.2 3.3
6 -12 0 4.6 2.3
-6 12 0 4.2 2.9
6 12 0 3.1 2.5
0 -13 0 -1.2 3.4
0 -13 0 -1.9 2.1
0 13 0 3 5.5
1 -13 0 1209.28 41.2
-1 13 0 1318.07 48.8
1 13 0 1229.48 37.8
1 -13 0 1285.17 34.2
-1 -13 0 1255.27 41.1
1 13 0 1276.27 47.8
2 13 0 859.11 34.2
2 -13 0 816.92 27.2
2 -13 0 782.72 31.4
2 13 0 825.62 37.7
-2 13 0 784.12 31.7
-2 -13 0 836.22 31.2
3 -13 0 136.59 9.9
3 13 0 142.59 10.9
-3 13 0 144.39 12.5
-3 -13 0 141.89 11.6
4 -13 0 -1 1.9
4 13 0 4.2 2.9
-4 -13 0 2.7 2.7
-4 13 0 3.5 2.6
5 13 0 30 5.9
5 -13 0 41.3 5.8
-5 -13 0 39.1 4.8
-5 13 0 31.6 6.2
6 -13 0 96.29 7
6 13 0 81.69 7.5
-6 13 0 90.29 8.5
7 13 0 21.3 3.9
7 -13 0 18.6 2.9
0 -14 0 661.43 27.8
1 -14 0 287.17 13.1
1 14 0 300.37 22
-1 -14 0 293.27 17.8
1 -14 0 303.47 17.9
2 14 0 353.06 18.1
2 -14 0 345.97 19.8
-2 -14 0 373.36 19.6
2 -14 0 348.57 15.3
-3 14 0 294.67 19.1
3 -14 0 282.97 13.8
-3 -14 0 282.57 16.5
3 14 0 273.37 15.5
-4 -14 0 8.2 2.8
-4 14 0 13.5 4.6
4 -14 0 12.8 3.6
4 14 0 13.2 4.1
5 -14 0 149.59 9.2
5 14 0 146.19 10.3
-5 -14 0 157.08 8.5
6 -14 0 26.6 5.8
0 -15 0 3.5 3.6
-2 -15 0 72.09 8.4
2 15 0 70.69 8.4
2 -15 0 87.59 6.9
2 -15 0 60.89 9.8
-3 -15 0 167.58 11.9
3 -15 0 187.68 12.2
4 15 0 -3.1 2.3
-4 -15 0 0.5 1.6
4 -15 0 -0.2 1.9
-5 -15 0 8.6 1.9
5 15 0 9.7 3.3
5 -15 0 7.5 2.4
6 15 0 0.6 2.7
6 -15 0 4.3 1.6
0 -16 0 154.68 11.8
-1 -16 0 35.7 6.5
1 -16 0 31.1 6.5
2 -16 0 179.68 12.4
2 -16 0 128.89 8
-2 -16 0 195.38 12.8
-3 -16 0 251.47 13.4
3 -16 0 253.37 11
3 16 0 219.08 13.5
-4 -16 0 38.7 5.1
4 -16 0 45.5 4.8
5 -16 0 -0.3 1.6
5 16 0 3.9 3.5
0 -17 0 -0.6 2.2
-1 -17 0 20.5 4.5
-2 -17 0 182.98 11.3
2 -17 0 193.48 12.2
-3 -17 0 14.2 3.2
3 -17 0 19.9 4.7
-4 -17 0 1.6 1.5
0 -18 0 4.1 2
-1 -18 0 38.7 5.3
1 -18 0 51.89 5.8
2 -18 0 8.3 3.3
-3 -18 0 1.3 1.6
0 -19 0 1.2 1.7
1 -19 0 57.09 4.7
-1 -19 0 59.49 5.7
-2 -19 0 3.1 1.5
1 0 -1 262.67 9.1
1 0 -1 242.28 10.2
-1 0 1 252.87 10.6
-1 0 1 250.87 9.5
2 0 1 987.8 29.8
-2 0 1 877.41 30.7
-2 0 1 921.91 23.9
2 0 -1 887.41 29.3
-3 0 1 8.7 2.5
3 0 -1 3.8 4.3
3 0 1 8.1 3.6
-3 0 1 6.4 1.8
-4 0 1 46.4 3.9
4 0 1 56.29 9.4
-4 0 1 34.8 6.2
4 0 -1 33.8 7.9
5 0 1 1648.14 62.49
-5 0 1 1530.05 45.9
5 0 -1 1682.93 66.39
6 0 -1 433.36 37.1
-6 0 -1 450.95 20.5
-6 0 1 455.25 21.5
6 0 1 442.86 34.7
-7 0 1 98.99 10.4
-7 0 -1 82.09 9.1
8 0 -1 5 2.7
-8 0 1 8.5 3.5
-8 0 -1 0.2 3
-9 0 1 67.99 6.6
-9 0 -1 66.99 7.6
0 -1 1 284.67 9.3
0 1 1 292.87 8.8
0 1 -1 286.97 9.2
0 -1 -1 281.07 8.5
0 1 -1 281.97 8
-1 1 1 5199.58 100.09
-1 1 1 5228.58 102.49
1 -1 1 5314.17 98.69
1 1 -1 5003.4 105.39
1 -1 1 5255.77 98.89
-1 -1 -1 5336.67 99.29
1 1 -1 5279.27 102.09
1 -1 -1 5055.19 101.59
-1 1 -1 5377.16 99.29
-1 -1 1 5233.28 101.99
1 1 1 5501.05 99.99
-2 1 1 1854.61 40.2
-2 1 1 1814.92 47.8
2 1 -1 1883.91 50.39
2 1 -1 1843.72 43.1
2 -1 1 1790.82 44
-2 -1 -1 1809.92 38.2
-2 1 1 1812.02 42.7
2 -1 -1 1815.62 45.7
-2 1 -1 1831.22 37.5
2 1 1 1936.31 38.8
-2 -1 1 1777.62 42.2
-2 1 -1 1864.81 37.9
2 1 1 1844.72 50.19
-3 1 1 66.49 5.1
3 -1 1 72.79 7.9
3 1 -1 80.59 9.8
-3 1 1 64.89 5.8
3 -1 -1 72.39 8.2
3 1 1 73.39 9.8
-3 -1 1 78.09 6.3
4 1 -1 240.08 20.4
-4 1 1 220.78 9.6
4 -1 1 220.38 16.7
-4 1 1 216.78 9.6
-4 -1 1 223.28 10.6
4 -1 -1 220.98 17.2
4 1 1 237.88 20
-4 -1 1 231.48 9.2
-5 -1 -1 307.07 15.9
-5 1 1 327.07 17.9
5 -1 1 322.07 24.1
5 1 -1 349.87 27.7
5 1 1 321.57 26.7
5 -1 -1 334.17 25.4
-5 -1 1 308.67 15.9
6 1 -1 189.18 26.2
-6 1 1 192.88 13.5
6 -1 1 172.28 23.6
-6 -1 -1 178.98 12.5
6 -1 -1 169.98 23
-6 1 -1 184.58 13.1
-6 -1 1 183.88 12.7
-7 -1 -1 55.19 7.8
-7 1 1 44.7 7.9
-7 1 -1 59.49 8.2
-7 -1 1 41.3 7.1
-8 -1 -1 357.56 17
-8 1 1 337.87 17.3
8 1 -1 320.87 12.7
-8 -1 1 344.67 17.3
8 -1 -1 356.96 13.6
-8 1 -1 344.07 16.8
-9 -1 -1 38.2 5.3
-9 1 1 46.7 6.7
-9 1 -1 36.5 7.2
-9 -1 1 43.3 5.3
0 2 -1 4022.7 80.99
0 2 1 3931.41 79.99
0 -2 1 3965.6 80.99
0 -2 -1 3807.72 79.09
1 -2 1 2010.6 44.6
-1 -2 -1 1961.4 44.7
1 2 -1 1989.6 49.5
1 2 -1 1939.51 46.2
1 -2 1 2082.29 38.5
-1 2 1 2021.7 44.1
-1 2 -1 2013.2 39.2
-1 2 -1 2029.8 45.3
1 -2 -1 1977.2 43
1 -2 -1 1986.9 44.1
-1 -2 1 1976.5 46.9
1 2 1 2086.39 46.1
2 2 -1 3133.59 78.69
-2 2 1 3156.88 68.49
-2 -2 -1 3175.08 67.69
2 -2 1 3272.57 65.19
2 -2 1 3143.49 66.49
2 2 -1 3268.97 71.09
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1 -17 -8 9.2 3.1
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2 -17 -8 45.9 5.6
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3 -17 -8 5.7 4.5
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0 -18 -8 15.4 3.1
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1 -18 8 42.5 5.8
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2 -18 -8 80.49 7
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0 -19 -8 4 1.6
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1 -19 -8 14.5 2.8
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0 0 -9 0.9 1.6
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1 0 9 229.78 12.6
1 0 9 204.68 14
1 0 9 215.68 14.2
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1 0 -9 201.98 14.9
2 0 9 381.16 15.7
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2 0 9 387.96 18
3 0 -9 5.7 1.8
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5 0 9 3.3 9.5
5 0 -9 21 3.6
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0 1 9 752.82 31.6
0 -1 9 776.12 31.2
0 1 9 771.62 28.4
0 1 -9 789.52 28.1
0 -1 -9 796.22 28.7
0 1 -9 676.23 43.2
0 1 9 725.83 31
0 -1 9 743.73 29.3
1 1 -9 1882.91 59.79
1 1 -9 1884.91 54.89
1 -1 9 1863.21 52.99
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1 -1 9 1843.12 50.79
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1 1 9 1751.72 52.99
1 1 9 1939.11 49.1
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1 -1 -9 1922.71 54.89
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2 -1 9 1893.31 50.29
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2 -1 9 1934.51 46.1
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2 -1 -9 1775.52 57.99
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4 1 -9 114.69 6.8
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4 -1 -9 106.39 6.6
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5 1 -9 47.4 15.3
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5 -1 -9 39.7 13.1
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7 1 -9 116.89 8.3
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7 -1 -9 116.29 8.2
8 1 -9 130.39 8
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8 -1 -9 133.29 8.3
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9 1 -9 29 3.1
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0 2 9 1001.4 39
0 2 -9 929.31 37.1
0 2 9 972.1 38.5
0 -2 9 1014.9 35.1
0 -2 9 1023.1 37.9
0 2 -9 988.3 32.8
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1 -2 9 171.28 13.1
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1 -2 9 157.38 10.8
1 2 -9 172.18 15.8
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1 2 9 172.38 13.9
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1 2 9 171.18 11.9
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1 -2 -9 175.88 13.7
1 2 9 149.79 13.4
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2 -2 9 225.08 14.5
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2 2 -9 225.28 17.9
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2 -2 9 206.68 11.5
2 2 9 237.18 14.1
2 2 9 235.28 15
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2 -2 -9 212.58 16.9
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3 2 -9 578.64 33.3
3 2 -9 512.95 20
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3 -2 9 586.24 18.6
3 -2 9 652.93 17.7
3 2 -9 586.34 35.5
3 -2 9 618.14 22.3
3 -2 -9 624.94 33.4
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3 -2 -9 540.05 18.4
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4 -2 9 727.63 25.5
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4 -2 -9 710.33 20.5
4 -2 -9 665.73 38.8
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5 2 -9 680.33 21
-5 -2 -9 719.73 22.6
5 2 -9 650.93 46.5
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-5 -2 9 645.84 26.4
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5 2 9 676.43 46.1
-5 -2 9 662.13 26.2
-5 2 -9 688.83 22
5 -2 -9 655.73 57.79
5 -2 -9 645.94 20.6
6 2 -9 403.16 16.1
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-6 2 9 452.95 24
-6 -2 9 414.86 20.1
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6 -2 -9 422.96 16.5
7 2 -9 145.39 9
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7 -2 -9 149.88 9.4
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8 -2 -9 1.3 1.5
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9 -2 -9 41.2 3.9
0 3 -9 893.11 31
0 3 -9 884.01 36.7
0 3 9 948.01 34.2
0 -3 9 880.01 33.1
0 3 9 920.01 38.8
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1 3 -9 1328.47 49.2
1 -3 9 1210.68 35.7
1 -3 9 1241.58 44
1 3 -9 1278.07 43.2
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1 3 9 1290.67 41.6
1 -3 -9 1247.48 41.9
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1 3 9 1303.17 46.1
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3 3 -9 290.27 10.8
3 -3 9 274.37 15.1
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3 -3 -9 289.77 11
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3 -3 -9 306.07 22.2
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5 -3 -9 427.56 15.7
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9 -3 -9 1.1 1.5
0 -4 9 247.08 18.9
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0 4 -9 243.78 19.1
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1 -8 -9 325.57 27.2
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1 -9 -9 222.18 10.2
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1 -1 -33 72.89 4.5
0 -2 -33 17.8 2.3
0 2 -33 21.1 2.6
1 2 -33 58.89 4
1 -2 -33 51.69 3.9
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 5.614
0 0 2 3.311
0 0 4 6.633