#------------------------------------------------------------------------------
#$Date: 2024-06-26 04:47:32 +0300 (Wed, 26 Jun 2024) $
#$Revision: 292599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023180.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_2023180
loop_
_publ_author_name
'Fedorenko, George V.'
'Zbruyev, Oleksandr I.'
'Pavlishchuk, Anna V.'
'Oleksenko, Lyudmila P.'
'Shova, Sergiu G.'
'Chebanov, Valentyn A.'
'Pavlishchuk, Vitaly V.'
_publ_section_title
;
The crystal structure of a mononuclear PrIII complex with cucurbit[6]uril
;
_journal_coeditor_code EX2083
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024005760
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'[Pr (N O3) (C36 H36 N24 O12) (H2 O)5] (N O3)2, 9.56H2 O'
_chemical_formula_moiety 'C36 H46 N25 O20 Pr, 2(N O3), 9.555(H2 O)'
_chemical_formula_sum 'C36 H65.11 N27 O35.56 Pr'
_chemical_formula_weight 1586.05
_chemical_name_systematic
'Pentaaqua(cucurbit[6]uril-\k^2^O,O')(nitrato-\k^2^O,O')praseodymium(III) dinitrate 9.56-hydrate'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90.5965(11)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 24.1937(3)
_cell_length_b 17.01202(19)
_cell_length_c 28.6422(3)
_cell_measurement_reflns_used 28067
_cell_measurement_temperature 180(2)
_cell_measurement_theta_max 29.1550
_cell_measurement_theta_min 1.7340
_cell_volume 11788.0(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5-ac5-024 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-ac5-024 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 180(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0426
_diffrn_reflns_av_unetI/netI 0.0492
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_number 75330
_diffrn_reflns_theta_full 25.027
_diffrn_reflns_theta_max 25.027
_diffrn_reflns_theta_min 1.683
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.953
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.89151
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.787
_exptl_crystal_description prism
_exptl_crystal_F_000 6508
_exptl_crystal_size_max 0.250
_exptl_crystal_size_mid 0.100
_exptl_crystal_size_min 0.050
_refine_diff_density_max 1.260
_refine_diff_density_min -0.644
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.036
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 1843
_refine_ls_number_reflns 20820
_refine_ls_number_restraints 84
_refine_ls_restrained_S_all 2.065
_refine_ls_R_factor_all 0.0509
_refine_ls_R_factor_gt 0.0370
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+14.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0806
_refine_ls_wR_factor_ref 0.0872
_reflns_number_gt 17014
_reflns_number_total 20820
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ex2083.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2023180
_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 0.797
_shelx_estimated_absorpt_t_max 0.954
_shelx_hkl_file
;
0 0 3 41.1033 52.3657 1
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0 0 4 103632. 1132.84 1
0 0 -4 102357. 1119.71 1
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0 0 -5 447.837 149.596 1
0 0 -6 30988.9 762.420 1
0 0 6 33460.0 783.775 1
0 0 7 81.1795 78.6239 1
0 0 -7 135.264 105.671 1
0 0 8 75395.2 1365.36 1
0 0 -8 74714.1 1363.61 1
0 0 9 379.948 199.988 1
0 0 -9 711.365 288.825 1
0 0 -10 280564. 2797.88 7
0 0 -10 275230. 2964.89 1
0 0 10 278434. 2973.93 1
0 0 -11 472.384 315.955 1
0 0 11 125.627 171.564 1
0 0 -12 19653.4 809.120 7
0 0 -12 18960.3 863.905 1
0 0 12 19651.6 871.806 1
0 0 -13 102.232 180.904 7
0 0 13 222.321 187.671 1
0 0 -13 127.361 216.044 1
0 0 -14 125668. 2231.76 7
0 0 -14 124057. 2378.07 1
0 0 -15 565.539 257.946 7
0 0 -15 339.736 301.265 1
0 0 -16 37041.4 1306.63 7
0 0 -16 36119.7 1380.16 1
0 0 -17 206.636 179.147 7
0 0 -17 281.411 192.412 1
0 0 -18 211.051 154.526 7
0 0 -18 285.229 233.777 1
0 0 -19 25.4326 219.513 7
0 0 -19 596.243 298.002 1
0 0 -20 169.274 133.715 7
0 0 -20 557.323 307.689 1
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0 0 -22 21057.8 1189.39 7
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0 0 -23 562.539 315.603 7
0 0 -23 529.761 322.967 1
0 0 -24 51036.6 1972.12 7
0 0 -24 51200.7 2092.95 1
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0 0 -26 1432.94 385.250 7
0 0 -26 1190.33 400.585 1
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0 0 29-29.1356 222.699 2
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0 0 -31-52.1916 242.632 7
0 0 32 11338.4 1178.64 2
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0 0 33-20.4319 251.668 2
0 0 -33 318.155 261.548 7
0 0 34 6006.07 899.000 2
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0 0 35-268.006 351.055 2
0 0 -35 234.837 261.136 7
0 0 -36 6836.75 921.204 7
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0 -1 -4 2101.88 157.191 7
0 1 -4 2402.48 183.002 1
0 1 4 2040.38 167.425 1
0 -1 -4 2459.95 188.480 1
0 -1 4 2102.51 176.881 1
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0 -1 -6 1138.01 160.577 7
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30 1 -8 2886.83 574.868 7
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30 2 -12 325.536 296.694 7
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30 2 -11 2674.41 551.918 7
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30 2 -9 139.868 266.080 7
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30 2 -8 3700.41 648.434 7
30 -2 -7 164.173 264.870 7
30 -2 -6 2766.00 571.223 7
30 -2 -5 357.519 288.326 7
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-30 2 0 933.479 434.228 3
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30 3 -12 405.636 315.778 7
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30 3 -11-21.1653 245.728 7
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30 3 -10 789.929 383.970 7
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30 -3 -8 2470.09 558.938 7
30 -3 -7 318.730 306.833 7
30 -3 -6 4186.45 766.914 7
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30 4 -14 781.744 372.444 7
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30 4 -12 4288.26 707.667 7
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30 -4 -11 8893.60 1092.39 7
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30 -4 -9 173.636 266.506 7
30 -4 -8 461.548 344.452 7
30 -4 -7 7585.51 979.292 7
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30 5 -14 912.683 361.295 7
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0 0 0 0.00 0.00 0
TITL shI_6002_ViPa_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 24.193723 17.012016 28.642233 90.0000 90.5965 90.0000
ZERR 9.00 0.000258 0.000192 0.000333 0.0000 0.0011 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O Pr
UNIT 270.00 270.00 216.00 144.00 9.00
REM CrysAlisPro recorded range (K): Min=179.9; max=180.1; aver:180.0
TEMP -93
TREF
HKLF 4
END
;
_shelx_hkl_checksum 3482
_shelx_res_file
;
TITL shI_6002_ViPa_auto in P21/n #14
shI_6002_ViPa_auto.res
created by SHELXL-2019/3 at 13:37:03 on 12-Jun-2024
REM reset to P21/n #14
CELL 0.71073 24.193723 17.012016 28.642233 90 90.5965 90
ZERR 8 0.000258 0.000192 0.000333 0 0.0011 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O Pr
UNIT 288 520.883 216 284.441 8
LIST 4
EQIV $1 +X,-1+Y,+Z
EQIV $2 1.5-X,-0.5+Y,0.5-Z
SADI Pr1B H5Wb Pr1B H5Wa
EADP O9W O8W O7W
SUMP 1.0 0 1.0 2 1.0 7 1.0 8
SIMU 0.01 O9W O8W O7W
SIMU 0.01 O17W O18W
SIMU 0.01 O21W O20W
SIMU 0.01 O23W O22W
SIMU 0.01 N2A O16A O17A O18A
SIMU 0.01 N2B O16B O17B O18B
SIMU 0.01 N3A O19A O20A O21A
SADI Pr1A H3Wc_$1 Pr1A H3Wd_$2
SADI Pr1A H2Wc Pr1A H2Wd
DFIX 0.84 O6W H6WA O6W H6WB
DFIX 1.36 H6WA H6WB
DFIX 2.27 H6WB O10A
DFIX 2.27 H6WA O9A
L.S. 20
PLAN 30
SIZE 0.05 0.1 0.25
TEMP -93
CONF
MORE -1
BOND $H
HTAB
HTAB O1WB O3B
EQIV $3 -x+1, -y+1, -z+1
HTAB O2WB O11W_$3
HTAB O2WB O1B
HTAB O2WB O2B
HTAB O3WB O2W_$3
HTAB O3WB O4B
HTAB O4WB O1W_$3
EQIV $4 x+1/2, -y+3/2, z+1/2
HTAB O4WB O10A_$4
HTAB O4WB O11A_$4
HTAB O5WB O11A_$4
HTAB O5WB O12A_$4
HTAB O5WB O4W_$3
EQIV $5 -x+1, -y+2, -z+1
EQIV $6 x-1/2, -y+3/2, z+1/2
EQIV $7 -x+1/2, y+1/2, -z+3/2
EQIV $8 -x+1/2, y-1/2, -z+3/2
EQIV $9 x, y+1, z
HTAB O1WA O2A
HTAB O1WA O7W
HTAB O1WA O8W
HTAB O2WA O1A
EQIV $10 -x+3/2, y+1/2, -z+1/2
HTAB O2WA O19W_$10
HTAB O3WA O4A
HTAB O3WA O16W
EQIV $11 x+1/2, -y+3/2, z-1/2
HTAB O4WA O10B_$11
HTAB O4WA O14W_$10
HTAB O5WA O19W_$10
HTAB O5WA O9B_$11
EQIV $12 -x+1, -y+2, -z
EQIV $13 x-1/2, -y+3/2, z-1/2
EQIV $14 -x+1, -y+1, -z
EQIV $15 -x+1/2, y+1/2, -z+1/2
EQIV $16 x-1/2, -y+1/2, z-1/2
HTAB O15W O3A
HTAB O15W O16B
HTAB O15W O18B
HTAB O15W N2B
HTAB O1W O21B
HTAB O1W O16A
HTAB O17W O2A_$2
HTAB O17W O3A_$2
HTAB O3W O4W
EQIV $17 -x+1/2, y-1/2, -z+1/2
HTAB O3W O8A_$17
HTAB O2W O9A_$17
HTAB O2W O3W
HTAB O2W O10A_$17
HTAB O21W O10B
HTAB O21W O11B
HTAB O21W O12B
HTAB O19W O7B_$3
HTAB O19W O8B_$3
HTAB O19W O17W
HTAB O19W O18W
HTAB O14W O11B_$3
HTAB O14W O12B_$3
HTAB O14W O24W
HTAB O6W O9A
HTAB O6W O10A
HTAB O16W O8B_$11
HTAB O16W O15W
HTAB O7W O6W
HTAB O4W O12W
HTAB O4W O7A_$17
HTAB O8W O6W
HTAB O8W N21A
HTAB O18W O2A_$2
HTAB O18W O25W
HTAB O9W N19A
HTAB O9W O6W
HTAB O5W O14W
HTAB O5W O20B_$3
HTAB O10W O4B_$3
HTAB O10W O3W
HTAB O20W O12B
HTAB O20W O5WA_$6
HTAB O20W O19W_$3
HTAB O11W O13W
HTAB O11W O12A_$17
HTAB O22W O21W
HTAB O22W O1WB
HTAB O12W O3B_$3
HTAB O12W O2B_$3
HTAB O25W O21A
EQIV $18 x+1/2, -y+1/2, z+1/2
HTAB O25W O18B_$18
HTAB O13W O17B
HTAB O13W O21A_$16
HTAB O24W O25W
HTAB O24W O12B_$3
FMAP 2
ACTA
SHEL 999 0.84
OMIT -2 0 2
OMIT -1 1 1
OMIT 1 1 0
OMIT 1 1 1
OMIT 2 1 0
REM
REM
REM
WGHT 0.033700 14.509100
FVAR 0.84251 0.42983 0.18993 0.71356 0.56992 0.27195 0.39100
FVAR 0.17917 0.26847
PR1B 5 0.560804 0.813936 0.598622 11.00000 0.01164 0.01606 =
0.01665 0.00139 -0.00064 -0.00069
O1WB 4 0.475902 0.736810 0.624406 11.00000 0.02859 0.04925 =
0.03527 0.01358 0.00399 -0.00732
AFIX 3
H1WA 2 0.486182 0.690310 0.636326 11.00000 -1.50000
H1WB 2 0.470192 0.751057 0.653367 11.00000 -1.50000
AFIX 0
O1B 4 0.487720 0.911829 0.719028 11.00000 0.01181 0.02628 =
0.04272 0.00085 -0.00121 0.00315
O2WB 4 0.559613 0.793215 0.682819 11.00000 0.01644 0.02871 =
0.02285 0.00304 0.00171 0.00196
AFIX 3
H2WA 2 0.586751 0.819146 0.695909 11.00000 -1.50000
H2WB 2 0.529881 0.814445 0.694371 11.00000 -1.50000
AFIX 0
O2B 4 0.485424 0.725648 0.750532 11.00000 0.02000 0.02385 =
0.08336 0.00926 0.02325 0.00066
O3WB 4 0.582695 0.673608 0.595060 11.00000 0.01485 0.02305 =
0.03847 -0.00350 -0.00020 -0.00141
AFIX 3
H3WA 2 0.609936 0.666078 0.575809 11.00000 -1.50000
H3WB 2 0.554996 0.648289 0.582458 11.00000 -1.50000
AFIX 0
O3B 4 0.494719 0.556887 0.671879 11.00000 0.02057 0.05014 =
0.02771 -0.00979 0.00737 -0.01560
O4WB 4 0.625152 0.802819 0.530012 11.00000 0.01992 0.03793 =
0.02682 -0.00584 -0.00103 -0.00185
AFIX 3
H4WA 2 0.616218 0.761685 0.513332 11.00000 -1.50000
H4WB 2 0.658602 0.792674 0.540175 11.00000 -1.50000
AFIX 0
O4B 4 0.513714 0.558855 0.564255 11.00000 0.01629 0.02009 =
0.02940 0.00057 -0.00438 -0.00344
O5WB 4 0.657034 0.794176 0.626512 11.00000 0.01226 0.02828 =
0.03110 0.00377 -0.00222 -0.00531
AFIX 3
H5WA 2 0.684114 0.827830 0.625512 11.00000 -1.50000
H5WB 2 0.667755 0.759336 0.646922 11.00000 -1.50000
AFIX 0
O5B 4 0.506261 0.773054 0.527286 11.00000 0.01339 0.01993 =
0.01991 -0.00045 -0.00517 0.00091
O6B 4 0.485472 0.910975 0.595999 11.00000 0.01426 0.02761 =
0.02391 -0.00453 -0.00368 0.00613
O7B 4 0.255714 0.756734 0.506086 11.00000 0.01662 0.03465 =
0.04272 -0.00372 0.00692 -0.00431
O8B 4 0.239198 0.937034 0.571189 11.00000 0.01288 0.03563 =
0.02575 -0.00374 0.00126 -0.00293
O9B 4 0.242065 0.885569 0.683953 11.00000 0.02138 0.02326 =
0.03451 0.00247 -0.01049 -0.00752
O10B 4 0.236233 0.690614 0.733989 11.00000 0.01860 0.02007 =
0.04103 -0.00084 -0.01163 -0.00078
O11B 4 0.247244 0.525042 0.667264 11.00000 0.01746 0.04475 =
0.02731 -0.00829 -0.00274 0.00828
O12B 4 0.262104 0.567963 0.555342 11.00000 0.01737 0.03680 =
0.04213 0.00770 0.00662 0.00708
O13B 4 0.592775 0.941760 0.644436 11.00000 0.03854 0.02865 =
0.01883 0.00693 -0.00245 -0.01080
O14B 4 0.600143 0.945547 0.569874 11.00000 0.02999 0.02312 =
0.01794 0.00006 0.00349 -0.00254
O15B 4 0.635788 1.039538 0.612138 11.00000 0.02711 0.01642 =
0.03809 0.00297 -0.00289 -0.00506
N1B 3 0.609728 0.977560 0.609053 11.00000 0.01316 0.01903 =
0.02452 0.00346 -0.00266 0.00369
N4B 3 0.410970 0.984995 0.697881 11.00000 0.00957 0.02127 =
0.01813 -0.00037 -0.00016 0.00032
N5B 3 0.311833 0.977139 0.684931 11.00000 0.01055 0.01730 =
0.01924 0.00152 -0.00254 0.00029
N6B 3 0.307787 0.889784 0.742752 11.00000 0.01347 0.01482 =
0.02307 0.00438 -0.00299 -0.00383
N7B 3 0.406682 0.909722 0.760954 11.00000 0.01197 0.01618 =
0.03174 0.00504 -0.00268 0.00194
N8B 3 0.404621 0.771920 0.781985 11.00000 0.01195 0.01447 =
0.03016 0.00162 -0.00080 -0.00065
N9B 3 0.304654 0.757830 0.774266 11.00000 0.01448 0.01287 =
0.02592 0.00050 -0.00356 0.00086
N10B 3 0.312708 0.628978 0.765991 11.00000 0.01534 0.01263 =
0.02062 -0.00148 -0.00295 -0.00090
N11B 3 0.412564 0.643888 0.768625 11.00000 0.01444 0.01298 =
0.02512 0.00287 0.00417 0.00260
N12B 3 0.320496 0.511162 0.718697 11.00000 0.01521 0.01899 =
0.01871 -0.00288 -0.00024 0.00286
N13B 3 0.420780 0.528200 0.719294 11.00000 0.01418 0.02317 =
0.01837 -0.00172 0.00186 -0.00103
N14B 3 0.427823 0.465469 0.651843 11.00000 0.01436 0.02277 =
0.02102 -0.00176 0.00292 -0.00234
N15B 3 0.327349 0.458652 0.648333 11.00000 0.01527 0.02469 =
0.01882 -0.00315 -0.00108 0.00204
N16B 3 0.336279 0.484660 0.565756 11.00000 0.01604 0.02360 =
0.02060 0.00398 0.00299 0.00224
N17B 3 0.437432 0.477859 0.567733 11.00000 0.01627 0.01806 =
0.01920 0.00189 -0.00205 -0.00328
N18B 3 0.337675 0.569029 0.506927 11.00000 0.01575 0.01973 =
0.02414 0.00489 -0.00087 -0.00060
N19B 3 0.438488 0.572229 0.514519 11.00000 0.01263 0.01533 =
0.02164 0.00152 -0.00077 -0.00365
N20B 3 0.335471 0.702263 0.477530 11.00000 0.01491 0.01899 =
0.02497 0.00145 -0.00087 -0.00098
N21B 3 0.435515 0.707626 0.488546 11.00000 0.01221 0.01407 =
0.01676 -0.00145 -0.00303 0.00086
N22B 3 0.332757 0.831507 0.488613 11.00000 0.01181 0.01915 =
0.02017 -0.00154 0.00190 -0.00013
N23B 3 0.433324 0.837712 0.491555 11.00000 0.01318 0.01347 =
0.01686 0.00020 -0.00216 0.00152
N24B 3 0.321628 0.952489 0.532270 11.00000 0.01230 0.02283 =
0.02174 -0.00616 -0.00090 -0.00036
N25B 3 0.422778 0.952662 0.540143 11.00000 0.01254 0.01895 =
0.01864 -0.00396 0.00320 0.00449
N26B 3 0.312927 1.006842 0.602102 11.00000 0.01346 0.01903 =
0.01663 -0.00202 0.00198 -0.00033
N27B 3 0.412033 0.991370 0.613229 11.00000 0.01194 0.01614 =
0.01935 -0.00474 -0.00122 0.00167
C1B 1 0.356299 1.000890 0.716009 11.00000 0.01250 0.01109 =
0.01858 -0.00289 0.00217 -0.00101
AFIX 13
H1B 2 0.352366 1.056931 0.725973 11.00000 -1.20000
AFIX 0
C2B 1 0.351894 0.943377 0.758204 11.00000 0.01343 0.01119 =
0.02002 -0.00183 -0.00156 -0.00046
AFIX 13
H2B 2 0.341992 0.971511 0.787609 11.00000 -1.20000
AFIX 0
C3B 1 0.439900 0.932281 0.724894 11.00000 0.01588 0.01168 =
0.02818 -0.00619 -0.00299 -0.00261
C4B 1 0.283403 0.913708 0.701938 11.00000 0.01161 0.01240 =
0.02357 -0.00327 0.00227 0.00228
C5B 1 0.279992 0.834897 0.773562 11.00000 0.01445 0.01517 =
0.02673 0.00285 0.00184 0.00043
AFIX 23
H5BA 2 0.280534 0.856499 0.805659 11.00000 -1.20000
H5BB 2 0.240865 0.830080 0.763508 11.00000 -1.20000
AFIX 0
C6B 1 0.424037 0.849781 0.793790 11.00000 0.01747 0.01713 =
0.03289 0.00367 -0.00891 -0.00420
AFIX 23
H6BA 2 0.464928 0.849079 0.795425 11.00000 -1.20000
H6BB 2 0.410342 0.863812 0.825156 11.00000 -1.20000
AFIX 0
C7B 1 0.354372 0.739543 0.801043 11.00000 0.01602 0.01425 =
0.02016 0.00109 -0.00067 0.00037
AFIX 13
H7B 2 0.350236 0.752971 0.834817 11.00000 -1.20000
AFIX 0
C8B 1 0.360836 0.649942 0.793521 11.00000 0.01376 0.01634 =
0.01663 0.00285 0.00053 0.00320
AFIX 13
H8B 2 0.362203 0.620768 0.823821 11.00000 -1.20000
AFIX 0
C9B 1 0.439188 0.714994 0.765244 11.00000 0.01810 0.01997 =
0.03000 0.00654 -0.00020 0.00198
C10B 1 0.279897 0.692544 0.755701 11.00000 0.01560 0.01889 =
0.01816 0.00016 0.00213 0.00093
C11B 1 0.295400 0.549407 0.758107 11.00000 0.01623 0.01645 =
0.02004 0.00151 0.00509 -0.00324
AFIX 23
H11A 2 0.254788 0.548881 0.753514 11.00000 -1.20000
H11B 2 0.303860 0.518325 0.786516 11.00000 -1.20000
AFIX 0
C12B 1 0.439927 0.570077 0.760912 11.00000 0.01411 0.01757 =
0.01961 0.00023 -0.00088 0.00500
AFIX 23
H12A 2 0.434301 0.536036 0.788491 11.00000 -1.20000
H12B 2 0.480117 0.579755 0.758213 11.00000 -1.20000
AFIX 0
C13B 1 0.374475 0.474389 0.719951 11.00000 0.01783 0.01455 =
0.01735 0.00371 -0.00070 0.00339
AFIX 13
H13B 2 0.377848 0.435552 0.746033 11.00000 -1.20000
AFIX 0
C14B 1 0.377596 0.433738 0.671302 11.00000 0.01752 0.01319 =
0.01749 0.00466 0.00369 0.00014
AFIX 13
H14B 2 0.379409 0.375225 0.674280 11.00000 -1.20000
AFIX 0
C15B 1 0.451846 0.521200 0.679981 11.00000 0.01446 0.02385 =
0.02128 0.00258 -0.00120 0.00424
C16B 1 0.293870 0.501681 0.676749 11.00000 0.01642 0.01413 =
0.02653 0.00208 0.00100 -0.00303
C17B 1 0.452967 0.435979 0.609840 11.00000 0.01465 0.01713 =
0.02176 -0.00086 0.00254 0.00492
AFIX 23
H17A 2 0.442744 0.379980 0.606026 11.00000 -1.20000
H17B 2 0.493642 0.438575 0.613659 11.00000 -1.20000
AFIX 0
C18B 1 0.311792 0.435957 0.601534 11.00000 0.01759 0.02294 =
0.02488 0.00156 0.00156 -0.00424
AFIX 23
H18A 2 0.271048 0.438609 0.598368 11.00000 -1.20000
H18B 2 0.323017 0.380692 0.596402 11.00000 -1.20000
AFIX 0
C19B 1 0.386753 0.463975 0.541493 11.00000 0.01837 0.01473 =
0.01731 -0.00186 -0.00097 -0.00299
AFIX 13
H19B 2 0.385156 0.409391 0.528591 11.00000 -1.20000
AFIX 0
C20B 1 0.389172 0.526789 0.502132 11.00000 0.01678 0.01522 =
0.01942 -0.00237 0.00201 -0.00374
AFIX 13
H20B 2 0.392401 0.502091 0.470596 11.00000 -1.20000
AFIX 0
C21B 1 0.467261 0.539398 0.550654 11.00000 0.01485 0.01412 =
0.01869 -0.00593 0.00254 0.00122
C22B 1 0.307842 0.543307 0.543829 11.00000 0.01817 0.02240 =
0.02370 -0.00055 -0.00278 -0.00584
C23B 1 0.315833 0.622322 0.472052 11.00000 0.02079 0.02076 =
0.02450 0.00049 -0.00668 -0.00497
AFIX 23
H23A 2 0.274979 0.622172 0.473686 11.00000 -1.20000
H23B 2 0.326201 0.603010 0.440736 11.00000 -1.20000
AFIX 0
C24B 1 0.462236 0.631588 0.484399 11.00000 0.01456 0.01363 =
0.02061 -0.00196 0.00050 0.00205
AFIX 23
H24A 2 0.459304 0.613640 0.451587 11.00000 -1.20000
H24B 2 0.501984 0.637397 0.492208 11.00000 -1.20000
AFIX 0
C25B 1 0.387710 0.728423 0.459264 11.00000 0.01475 0.01801 =
0.01386 0.00194 -0.00278 -0.00304
AFIX 13
H25B 2 0.392731 0.711757 0.426097 11.00000 -1.20000
AFIX 0
C26B 1 0.384317 0.818721 0.463994 11.00000 0.01308 0.01932 =
0.01450 -0.00092 -0.00142 0.00192
AFIX 13
H26B 2 0.384405 0.845439 0.432896 11.00000 -1.20000
AFIX 0
C27B 1 0.462320 0.773030 0.504740 11.00000 0.01553 0.01885 =
0.01171 0.00030 0.00501 -0.00281
C28B 1 0.303079 0.762929 0.492347 11.00000 0.01570 0.02941 =
0.01851 -0.00017 -0.00274 -0.00028
C29B 1 0.306664 0.908279 0.490937 11.00000 0.01216 0.02632 =
0.01942 -0.00166 -0.00427 0.00477
AFIX 23
H29A 2 0.317092 0.938994 0.463023 11.00000 -1.20000
H29B 2 0.266041 0.901314 0.490064 11.00000 -1.20000
AFIX 0
C30B 1 0.450598 0.917185 0.500508 11.00000 0.01411 0.01557 =
0.01647 0.00168 0.00255 -0.00049
AFIX 23
H30A 2 0.443177 0.949365 0.472334 11.00000 -1.20000
H30B 2 0.490978 0.917773 0.506459 11.00000 -1.20000
AFIX 0
C31B 1 0.372206 0.998321 0.537467 11.00000 0.01626 0.01675 =
0.02016 0.00132 0.00389 0.00390
AFIX 13
H31B 2 0.374513 1.041237 0.513708 11.00000 -1.20000
AFIX 0
C32B 1 0.367515 1.031367 0.588000 11.00000 0.01440 0.01596 =
0.02078 0.00154 0.00380 -0.00018
AFIX 13
H32B 2 0.371819 1.089811 0.588916 11.00000 -1.20000
AFIX 0
C33B 1 0.443579 0.948405 0.584356 11.00000 0.01311 0.01346 =
0.02261 -0.00218 0.00018 -0.00535
C34B 1 0.286479 0.961805 0.569259 11.00000 0.01534 0.01579 =
0.01778 0.00207 0.00003 0.00755
C35B 1 0.290349 1.025888 0.646962 11.00000 0.01508 0.01976 =
0.02024 -0.00015 0.00076 0.00445
AFIX 23
H35A 2 0.249667 1.019953 0.645373 11.00000 -1.20000
H35B 2 0.298532 1.081663 0.654069 11.00000 -1.20000
AFIX 0
C36B 1 0.434005 1.021493 0.657384 11.00000 0.01353 0.02062 =
0.02189 -0.00491 0.00161 -0.00613
AFIX 23
H36A 2 0.474563 1.013763 0.658018 11.00000 -1.20000
H36B 2 0.426873 1.078735 0.658897 11.00000 -1.20000
AFIX 0
PR1A 5 0.574422 0.768629 0.185744 11.00000 0.01196 0.01339 =
0.01629 -0.00015 -0.00024 0.00072
O1A 4 0.529588 0.906733 0.060422 11.00000 0.01754 0.02247 =
0.03308 0.00101 -0.00092 0.00607
O1WA 4 0.486549 0.742709 0.138706 11.00000 0.02205 0.05075 =
0.02840 -0.00701 -0.00395 0.00017
AFIX 3
H1WC 2 0.493989 0.736521 0.109566 11.00000 -1.50000
H1WD 2 0.462049 0.777421 0.144625 11.00000 -1.50000
AFIX 0
O2A 4 0.491501 0.721479 0.026041 11.00000 0.02019 0.03162 =
0.04354 -0.00229 -0.01157 0.00020
O2WA 4 0.587250 0.792702 0.102266 11.00000 0.02749 0.03875 =
0.02220 0.00668 -0.00013 0.01333
AFIX 3
H2WC 2 0.568280 0.830052 0.088916 11.00000 -1.50000
H2WD 2 0.607064 0.773022 0.079956 11.00000 -1.50000
AFIX 0
O3WA 4 0.568628 0.626366 0.175364 11.00000 0.02235 0.01799 =
0.05189 -0.01357 0.01114 -0.00631
AFIX 3
H3WC 2 0.538318 0.604139 0.184774 11.00000 -1.50000
H3WD 2 0.584088 0.591259 0.157684 11.00000 -1.50000
AFIX 0
O3A 4 0.473927 0.531235 0.081207 11.00000 0.01584 0.04108 =
0.03239 0.00936 -0.00234 -0.00324
O4A 4 0.475592 0.540941 0.191608 11.00000 0.01155 0.02564 =
0.04037 0.00143 0.00433 -0.00053
O4WA 4 0.642995 0.880668 0.185316 11.00000 0.01870 0.02424 =
0.02650 0.00345 0.00000 -0.00138
AFIX 3
H4WC 2 0.674158 0.864967 0.197585 11.00000 -1.50000
H4WD 2 0.648367 0.895498 0.157396 11.00000 -1.50000
AFIX 0
O5WA 4 0.664658 0.718431 0.157989 11.00000 0.01901 0.02290 =
0.02520 0.00200 -0.00264 0.00613
AFIX 3
H5WC 2 0.660848 0.700271 0.129599 11.00000 -1.50000
H5WD 2 0.674338 0.677470 0.174529 11.00000 -1.50000
AFIX 0
O5A 4 0.500576 0.730705 0.241485 11.00000 0.01756 0.01851 =
0.02412 -0.00096 0.00167 -0.00175
O6A 4 0.523733 0.894380 0.184304 11.00000 0.01720 0.02030 =
0.02168 -0.00020 0.00166 0.00646
O7A 4 0.254308 0.800131 0.258090 11.00000 0.01352 0.03438 =
0.03431 0.00193 -0.00755 -0.00156
O8A 4 0.279457 0.981950 0.191788 11.00000 0.01213 0.03730 =
0.03146 0.00445 -0.00433 -0.00043
O9A 4 0.281053 0.951780 0.079799 11.00000 0.02076 0.04643 =
0.03487 -0.01182 0.00827 -0.01394
O10A 4 0.246094 0.771123 0.016717 11.00000 0.01870 0.02294 =
0.03225 -0.00560 0.00709 0.00003
O11A 4 0.228928 0.608935 0.076731 11.00000 0.02398 0.03243 =
0.02896 0.00162 0.00421 0.01040
O12A 4 0.232487 0.620701 0.194169 11.00000 0.01918 0.03399 =
0.02533 -0.00159 -0.00246 0.00943
O13A 4 0.628038 0.707856 0.254806 11.00000 0.03503 0.01602 =
0.02463 0.00007 -0.00730 0.00371
O14A 4 0.598857 0.825522 0.268128 11.00000 0.02348 0.01511 =
0.02648 -0.00015 -0.00447 0.00062
O15A 4 0.648321 0.764422 0.320787 11.00000 0.09084 0.03934 =
0.02885 0.00129 -0.03380 0.00102
N1A 3 0.625514 0.766018 0.282758 11.00000 0.03248 0.02258 =
0.01974 0.00167 -0.00625 -0.00645
N4A 3 0.462161 0.994868 0.081814 11.00000 0.01669 0.01878 =
0.02210 0.00062 -0.00101 0.00267
N5A 3 0.362720 1.020207 0.086707 11.00000 0.01324 0.02435 =
0.02215 -0.00283 0.00015 -0.00244
N6A 3 0.350733 0.939922 0.025977 11.00000 0.01617 0.01920 =
0.01941 -0.00138 0.00148 -0.00361
N7A 3 0.450857 0.927858 0.016014 11.00000 0.01675 0.02094 =
0.02351 -0.00269 0.00254 -0.00053
N8A 3 0.427250 0.798141 -0.013143 11.00000 0.01622 0.01922 =
0.03038 0.00003 -0.00239 -0.00320
N9A 3 0.328196 0.818250 -0.013431 11.00000 0.01610 0.01561 =
0.02400 -0.00257 0.00041 0.00057
N10A 3 0.313305 0.689795 -0.013586 11.00000 0.01347 0.01639 =
0.02512 -0.00377 0.00185 -0.00132
N11A 3 0.413030 0.669545 -0.008823 11.00000 0.01413 0.02136 =
0.02504 0.00150 -0.00255 -0.00029
N12A 3 0.296774 0.566305 0.026885 11.00000 0.01312 0.02035 =
0.02188 -0.00027 0.00222 -0.00028
N13A 3 0.396967 0.549572 0.033909 11.00000 0.01514 0.02107 =
0.01954 0.00097 0.00034 -0.00087
N14A 3 0.390143 0.471675 0.095616 11.00000 0.01611 0.02266 =
0.02415 0.00429 -0.00168 -0.00165
N15A 3 0.293105 0.513861 0.097659 11.00000 0.01611 0.02385 =
0.01994 0.00063 0.00245 0.00199
N16A 3 0.290883 0.515618 0.182545 11.00000 0.01154 0.02273 =
0.02062 -0.00382 -0.00066 0.00103
N17A 3 0.389337 0.486608 0.179684 11.00000 0.01146 0.02365 =
0.01967 0.00212 -0.00012 -0.00086
N18A 3 0.305284 0.591559 0.244360 11.00000 0.01334 0.02484 =
0.01789 -0.00103 0.00014 0.00008
N19A 3 0.403432 0.561165 0.242222 11.00000 0.01254 0.01781 =
0.02724 -0.00087 -0.00253 -0.00287
N20A 3 0.322957 0.715313 0.283266 11.00000 0.01426 0.02212 =
0.02357 0.00043 -0.00336 -0.00222
N21A 3 0.421695 0.687428 0.278172 11.00000 0.01394 0.01603 =
0.02209 -0.00121 0.00085 -0.00121
N22A 3 0.341405 0.843304 0.280234 11.00000 0.01128 0.02285 =
0.01875 0.00183 -0.00173 -0.00162
N23A 3 0.439907 0.814775 0.278061 11.00000 0.01237 0.01701 =
0.01764 -0.00167 0.00242 -0.00249
N24A 3 0.358200 0.962555 0.236455 11.00000 0.01040 0.01996 =
0.02142 -0.00013 -0.00040 -0.00055
N25A 3 0.456752 0.935315 0.235367 11.00000 0.01254 0.01796 =
0.01559 -0.00044 -0.00010 0.00366
N26A 3 0.364524 1.031347 0.170746 11.00000 0.01212 0.01965 =
0.02065 0.00079 -0.00052 -0.00013
N27A 3 0.462271 0.994131 0.166798 11.00000 0.01461 0.01777 =
0.01901 0.00235 0.00157 0.00390
C1A 1 0.412897 1.030212 0.060820 11.00000 0.01895 0.01525 =
0.01882 0.00443 -0.00090 0.00252
AFIX 13
H1A 2 0.419203 1.086604 0.052585 11.00000 -1.20000
AFIX 0
C2A 1 0.403015 0.978879 0.016332 11.00000 0.01656 0.01638 =
0.02134 0.00183 -0.00160 -0.00052
AFIX 13
H2A 2 0.400656 1.011773 -0.012555 11.00000 -1.20000
AFIX 0
C3A 1 0.484759 0.938621 0.054071 11.00000 0.02021 0.01552 =
0.02095 0.00365 0.00598 -0.00268
C4A 1 0.327054 0.968649 0.065534 11.00000 0.01683 0.01750 =
0.02695 0.00016 -0.00152 -0.00284
C5A 1 0.317573 0.901214 -0.009570 11.00000 0.01759 0.02348 =
0.01944 0.00118 -0.00277 0.00069
AFIX 23
H5AA 2 0.278013 0.909101 -0.002417 11.00000 -1.20000
H5AB 2 0.324788 0.926356 -0.040077 11.00000 -1.20000
AFIX 0
C6A 1 0.460870 0.867403 -0.018241 11.00000 0.01879 0.02133 =
0.02518 -0.00414 0.01002 -0.00491
AFIX 23
H6AA 2 0.454236 0.889699 -0.049731 11.00000 -1.20000
H6AB 2 0.500251 0.851832 -0.016240 11.00000 -1.20000
AFIX 0
C7A 1 0.375169 0.787509 -0.037906 11.00000 0.01728 0.02171 =
0.01751 -0.00017 0.00103 -0.00144
AFIX 13
H7A 2 0.376834 0.807493 -0.070695 11.00000 -1.20000
AFIX 0
C8A 1 0.365986 0.697430 -0.036176 11.00000 0.01855 0.02221 =
0.01403 -0.00456 0.00042 0.00048
AFIX 13
H8A 2 0.365282 0.673857 -0.068160 11.00000 -1.20000
AFIX 0
C9A 1 0.448353 0.728686 0.003989 11.00000 0.01856 0.02513 =
0.02245 -0.00246 0.00189 -0.00303
C10A 1 0.291312 0.761162 -0.001455 11.00000 0.01753 0.02331 =
0.01508 -0.00213 -0.00271 -0.00146
C11A 1 0.282391 0.617065 -0.011800 11.00000 0.01675 0.02161 =
0.01884 -0.00323 -0.00102 -0.00232
AFIX 23
H11C 2 0.242538 0.629795 -0.010044 11.00000 -1.20000
H11D 2 0.288281 0.587938 -0.041254 11.00000 -1.20000
AFIX 0
C12A 1 0.425865 0.586926 -0.003766 11.00000 0.01455 0.02105 =
0.02568 -0.00033 0.00254 0.00193
AFIX 23
H12C 2 0.416412 0.559591 -0.033300 11.00000 -1.20000
H12D 2 0.466140 0.581065 0.001627 11.00000 -1.20000
AFIX 0
C13A 1 0.343175 0.512945 0.027816 11.00000 0.01630 0.01841 =
0.02057 -0.00381 0.00222 0.00132
AFIX 13
H13A 2 0.342463 0.476458 0.000443 11.00000 -1.20000
AFIX 0
C14A 1 0.335503 0.468159 0.074406 11.00000 0.01634 0.01703 =
0.02151 -0.00305 0.00272 -0.00113
AFIX 13
H14A 2 0.323378 0.412675 0.069001 11.00000 -1.20000
AFIX 0
C15A 1 0.425003 0.519392 0.071683 11.00000 0.01923 0.01984 =
0.02320 -0.00147 -0.00014 0.00264
C16A 1 0.268996 0.567924 0.068184 11.00000 0.01575 0.01819 =
0.02164 -0.00214 0.00063 -0.00241
C17A 1 0.403905 0.437823 0.140257 11.00000 0.01939 0.01778 =
0.02677 0.00616 0.00230 0.00538
AFIX 23
H17C 2 0.444165 0.427509 0.141487 11.00000 -1.20000
H17D 2 0.384728 0.386668 0.143117 11.00000 -1.20000
AFIX 0
C18A 1 0.265564 0.487644 0.139865 11.00000 0.01309 0.02351 =
0.02076 -0.00024 0.00096 -0.00682
AFIX 23
H18C 2 0.226660 0.505640 0.138729 11.00000 -1.20000
H18D 2 0.265280 0.429457 0.140346 11.00000 -1.20000
AFIX 0
C19A 1 0.338116 0.479420 0.204863 11.00000 0.01846 0.01781 =
0.02078 0.00404 -0.00045 0.00001
AFIX 13
H19A 2 0.330427 0.423601 0.213605 11.00000 -1.20000
AFIX 0
C20A 1 0.347685 0.531840 0.248785 11.00000 0.01699 0.01669 =
0.01741 0.00614 0.00017 -0.00194
AFIX 13
H20A 2 0.344245 0.501228 0.278418 11.00000 -1.20000
AFIX 0
C21A 1 0.427442 0.530888 0.203155 11.00000 0.01955 0.01331 =
0.02579 0.00941 -0.00299 0.00299
C22A 1 0.272367 0.580376 0.205656 11.00000 0.01182 0.02408 =
0.01745 0.00351 0.00328 -0.00452
C23A 1 0.290429 0.644218 0.282207 11.00000 0.01711 0.02555 =
0.02284 -0.00328 0.00705 -0.00388
AFIX 23
H23C 2 0.250884 0.658348 0.278920 11.00000 -1.20000
H23D 2 0.295274 0.616259 0.312286 11.00000 -1.20000
AFIX 0
C24A 1 0.434241 0.604034 0.277111 11.00000 0.01529 0.01785 =
0.02760 0.00708 -0.00421 0.00077
AFIX 23
H24C 2 0.474206 0.597253 0.271219 11.00000 -1.20000
H24D 2 0.426414 0.581224 0.308146 11.00000 -1.20000
AFIX 0
C25A 1 0.376650 0.720895 0.305135 11.00000 0.01221 0.02417 =
0.01320 0.00282 0.00013 -0.00390
AFIX 13
H25A 2 0.376373 0.699985 0.337761 11.00000 -1.20000
AFIX 0
C26A 1 0.389052 0.810144 0.304192 11.00000 0.01244 0.02341 =
0.01369 -0.00041 -0.00138 -0.00194
AFIX 13
H26A 2 0.393595 0.832126 0.336384 11.00000 -1.20000
AFIX 0
C27A 1 0.457693 0.743756 0.263742 11.00000 0.01262 0.02191 =
0.01249 0.00193 -0.00307 -0.00212
C28A 1 0.301092 0.787918 0.272059 11.00000 0.01496 0.02943 =
0.01666 -0.00051 0.00191 -0.00249
C29A 1 0.331195 0.926838 0.276054 11.00000 0.01417 0.02538 =
0.01767 -0.00377 0.00194 0.00339
AFIX 23
H29C 2 0.344162 0.953206 0.304968 11.00000 -1.20000
H29D 2 0.290859 0.935683 0.273178 11.00000 -1.20000
AFIX 0
C30A 1 0.471985 0.885868 0.274643 11.00000 0.01101 0.01761 =
0.01954 -0.00194 -0.00283 -0.00262
AFIX 23
H30C 2 0.511512 0.871647 0.272038 11.00000 -1.20000
H30D 2 0.467635 0.916426 0.303790 11.00000 -1.20000
AFIX 0
C31A 1 0.414021 0.994278 0.238196 11.00000 0.01297 0.01534 =
0.02144 -0.00308 -0.00228 0.00078
AFIX 13
H31A 2 0.419762 1.030211 0.265448 11.00000 -1.20000
AFIX 0
C32A 1 0.419338 1.038069 0.190994 11.00000 0.01465 0.01227 =
0.02047 -0.00237 -0.00206 0.00017
AFIX 13
H32A 2 0.430147 1.094279 0.195670 11.00000 -1.20000
AFIX 0
C33A 1 0.484146 0.936665 0.194642 11.00000 0.01264 0.01034 =
0.02341 -0.00174 -0.00387 -0.00240
C34A 1 0.329064 0.990436 0.198849 11.00000 0.01890 0.01720 =
0.02159 -0.00470 -0.00167 0.00621
C35A 1 0.347900 1.066840 0.126923 11.00000 0.01585 0.02015 =
0.02174 0.00021 -0.00274 0.00579
AFIX 23
H35C 2 0.365426 1.119228 0.124362 11.00000 -1.20000
H35D 2 0.307345 1.074600 0.126828 11.00000 -1.20000
AFIX 0
C36A 1 0.488707 1.021400 0.124619 11.00000 0.01094 0.02071 =
0.02323 0.00027 -0.00131 -0.00192
AFIX 23
H36C 2 0.527564 1.003145 0.124874 11.00000 -1.20000
H36D 2 0.489178 1.079590 0.124805 11.00000 -1.20000
AFIX 0
O16B 4 0.543813 0.257514 0.118723 11.00000 0.03851 0.11601 =
0.06153 0.02571 0.00383 0.01457
O17B 4 0.463550 0.205867 0.130087 11.00000 0.06337 0.03042 =
0.12045 0.01534 0.01429 -0.00519
O18B 4 0.472815 0.307315 0.085496 11.00000 0.07073 0.06115 =
0.09006 0.01158 0.00038 0.00515
N2B 3 0.494863 0.256381 0.114053 11.00000 0.03708 0.03274 =
0.07375 0.00457 0.00767 0.01014
O19B 4 0.214097 0.167086 0.623337 11.00000 0.02984 0.03459 =
0.03040 0.00593 0.00622 -0.00382
O20B 4 0.235349 0.288597 0.610109 11.00000 0.05805 0.02249 =
0.04651 -0.00184 0.00091 0.00552
O21B 4 0.291131 0.194221 0.589433 11.00000 0.02024 0.04668 =
0.02979 -0.00038 0.00476 0.00096
N3B 3 0.246967 0.217075 0.607984 11.00000 0.02785 0.03173 =
0.01494 0.00148 -0.00619 -0.00066
O19A 4 0.702603 0.196234 0.616111 11.00000 0.03948 0.04639 =
0.04093 0.00450 -0.00481 -0.02168
O20A 4 0.739743 0.310811 0.616810 11.00000 0.05909 0.02268 =
0.04521 -0.00481 -0.00245 -0.00120
O21A 4 0.791495 0.207215 0.614408 11.00000 0.03364 0.04707 =
0.05604 -0.00395 0.00601 0.00995
N3A 3 0.743914 0.238556 0.615609 11.00000 0.03080 0.02767 =
0.01858 -0.00108 0.00073 -0.00258
O16A 4 0.457062 0.161932 0.578986 11.00000 0.03145 0.06569 =
0.07361 0.02126 -0.01738 -0.00697
O17A 4 0.511505 0.247158 0.612154 11.00000 0.07208 0.05132 =
0.07317 -0.00410 0.00509 -0.00465
O18A 4 0.530373 0.124492 0.613615 11.00000 0.03118 0.06332 =
0.03274 0.01249 0.00123 0.00635
N2A 3 0.499316 0.178491 0.602570 11.00000 0.02332 0.05283 =
0.03299 0.01400 0.00367 -0.00842
O15W 4 0.559191 0.433620 0.117511 11.00000 0.02511 0.04202 =
0.04029 -0.00452 -0.00713 -0.00142
AFIX 3
H15A 2 0.531808 0.463070 0.108221 11.00000 -1.50000
H15B 2 0.545841 0.386081 0.117051 11.00000 -1.50000
AFIX 0
O1W 4 0.380771 0.274216 0.553475 11.00000 0.03243 0.02253 =
0.04185 0.00110 0.00700 0.00325
AFIX 3
H1WE 2 0.351200 0.256916 0.567085 11.00000 -1.50000
H1WF 2 0.406991 0.243166 0.563275 11.00000 -1.50000
AFIX 0
PART 2
O17W 4 0.924155 0.100045 0.465036 -31.00000 0.03337 0.09382 =
0.12385 0.04556 0.00457 -0.00854
AFIX 3
H17E 2 0.953798 0.128045 0.469856 -31.00000 -1.50000
H17F 2 0.932326 0.070075 0.441486 -31.00000 -1.50000
AFIX 0
PART 0
O3W 4 0.313581 0.455738 0.362813 11.00000 0.01738 0.04477 =
0.03610 0.00015 -0.00384 0.00482
AFIX 3
H3WE 2 0.317282 0.412308 0.347052 11.00000 -1.50000
H3WF 2 0.280852 0.472889 0.355052 11.00000 -1.50000
AFIX 0
PART 2
O23W 4 0.372070 0.782925 0.646556 91.00000 0.03751 0.11059 =
0.15364 0.01329 0.00684 0.01103
AFIX 3
H23E 2 0.385269 0.798725 0.620035 91.00000 -1.50000
H23F 2 0.390731 0.804397 0.669369 91.00000 -1.50000
AFIX 0
PART 0
O2W 4 0.329937 0.384891 0.452062 11.00000 0.01878 0.02450 =
0.03533 0.00216 -0.00415 -0.00143
AFIX 3
H2WE 2 0.313484 0.409891 0.429402 11.00000 -1.50000
H2WF 2 0.304996 0.352951 0.462630 11.00000 -1.50000
AFIX 0
PART 1 41.0
O21W 4 0.286049 0.695253 0.631682 41.00000 0.07040 0.06637 =
0.06862 -0.01180 0.02382 -0.02019
AFIX 3
H21A 2 0.281586 0.712810 0.660446 41.00000 -1.50000
H21B 2 0.271467 0.646363 0.633036 41.00000 -1.50000
AFIX 0
PART 0
O19W 4 0.835881 0.198082 0.437820 11.00000 0.05945 0.05977 =
0.08093 -0.01348 0.03623 -0.01296
AFIX 3
H19C 2 0.803121 0.179963 0.444289 11.00000 -1.50000
H19D 2 0.856591 0.182842 0.461129 11.00000 -1.50000
AFIX 0
O14W 4 0.845580 0.464905 0.395663 11.00000 0.03804 0.08474 =
0.04940 -0.03541 -0.01521 0.02537
AFIX 3
H14C 2 0.810849 0.454316 0.401063 11.00000 -1.50000
H14D 2 0.863130 0.442404 0.417723 11.00000 -1.50000
AFIX 0
O6W 4 0.290690 0.782343 0.118989 11.00000 0.05427 0.10170 =
0.08287 0.02394 -0.01698 -0.00607
H6WA 2 0.291021 0.832246 0.115356 11.00000 -1.50000
H6WB 2 0.275836 0.764514 0.093387 11.00000 -1.50000
O16W 4 0.646384 0.529374 0.137679 11.00000 0.02553 0.03211 =
0.04447 -0.00328 0.00370 -0.00424
AFIX 3
H16A 2 0.668857 0.547816 0.116851 11.00000 -1.50000
H16B 2 0.624094 0.498744 0.122059 11.00000 -1.50000
AFIX 0
PART 3
O7W 4 0.385959 0.801235 0.165774 81.00000 0.04592
AFIX 3
H7WA 2 0.355099 0.800048 0.148376 81.00000 -1.50000
H7WB 2 0.380089 0.780447 0.193037 81.00000 -1.50000
AFIX 0
PART 0
O4W 4 0.326093 0.322595 0.310497 11.00000 0.01851 0.04268 =
0.03252 0.00331 -0.00912 0.00010
AFIX 3
H4WE 2 0.355673 0.332245 0.294487 11.00000 -1.50000
H4WF 2 0.300503 0.314226 0.289477 11.00000 -1.50000
AFIX 0
PART 1
O8W 4 0.380094 0.735241 0.171229 21.00000 0.04592
AFIX 3
H8WA 2 0.346164 0.745262 0.162848 21.00000 -1.50000
H8WB 2 0.377194 0.700095 0.193128 21.00000 -1.50000
AFIX 0
O18W 4 0.906273 0.133903 0.492032 31.00000 0.02811 0.09405 =
0.13354 0.04477 0.02147 -0.00699
AFIX 3
H18E 2 0.936805 0.160753 0.490161 31.00000 -1.50000
H18F 2 0.898504 0.134003 0.521622 31.00000 -1.50000
AFIX 0
PART 2
O9W 4 0.380472 0.704621 0.161095 71.00000 0.04592
AFIX 3
H9WA 2 0.371171 0.666792 0.177675 71.00000 -1.50000
H9WB 2 0.352882 0.729641 0.148865 71.00000 -1.50000
AFIX 0
PART 0
O5W 4 0.848897 0.603413 0.373706 61.00000 0.05602 0.03972 =
0.03475 -0.00720 0.01142 -0.00819
AFIX 3
H5WE 2 0.856544 0.554241 0.383207 61.00000 -1.50000
H5WF 2 0.817436 0.622181 0.383057 61.00000 -1.50000
AFIX 0
O10W 4 0.404649 0.540462 0.384089 11.00000 0.02601 0.03493 =
0.03586 0.00505 -0.00432 -0.00240
AFIX 3
H10A 2 0.429569 0.504098 0.387889 11.00000 -1.50000
H10B 2 0.374939 0.515039 0.375738 11.00000 -1.50000
AFIX 0
PART 2 -41.0
O20W 4 0.262115 0.705922 0.612103 -41.00000 0.08227 0.06951 =
0.07615 -0.02604 0.01923 -0.00269
AFIX 3
H20C 2 0.261675 0.669053 0.591025 -41.00000 -1.50000
H20D 2 0.233016 0.734203 0.605775 -41.00000 -1.50000
AFIX 0
PART 0
O11W 4 0.362835 0.153839 0.257864 11.00000 0.02431 0.03091 =
0.02639 0.00010 0.00368 0.00402
AFIX 3
H11E 2 0.358043 0.190848 0.237224 11.00000 -1.50000
H11F 2 0.330993 0.149829 0.271514 11.00000 -1.50000
AFIX 0
PART 1
O22W 4 0.369445 0.788677 0.606984 51.00000 0.03187 0.11572 =
0.15971 0.07180 -0.01115 -0.01105
AFIX 3
H22A 2 0.342314 0.758387 0.615393 51.00000 -1.50000
H22B 2 0.399086 0.763617 0.615923 51.00000 -1.50000
AFIX 0
PART 0
O12W 4 0.419960 0.375744 0.267787 11.00000 0.02983 0.03359 =
0.05113 0.00909 0.00206 0.00514
AFIX 3
H12E 2 0.442509 0.394474 0.288857 11.00000 -1.50000
H12F 2 0.437690 0.336314 0.255707 11.00000 -1.50000
AFIX 0
O25W 4 0.869650 0.259316 0.546257 11.00000 0.05412 0.16005 =
0.05343 0.02626 0.00456 -0.00823
AFIX 3
H25C 2 0.842890 0.251026 0.565829 11.00000 -1.50000
H25D 2 0.897800 0.234455 0.558301 11.00000 -1.50000
AFIX 0
O13W 4 0.369710 0.255937 0.183761 11.00000 0.04247 0.05027 =
0.05193 0.01815 -0.00458 -0.00602
AFIX 3
H13C 2 0.397488 0.249018 0.165131 11.00000 -1.50000
H13D 2 0.341148 0.260256 0.165221 11.00000 -1.50000
AFIX 0
O24W 4 0.839455 0.375669 0.482254 11.00000 0.02984 0.05570 =
0.10585 0.01379 -0.00559 -0.01142
AFIX 3
H24E 2 0.847245 0.335749 0.500164 11.00000 -1.50000
H24F 2 0.808034 0.363338 0.469114 11.00000 -1.50000
AFIX 0
HKLF 4
REM shI_6002_ViPa_auto in P21/n #14
REM wR2 = 0.0872, GooF = S = 1.036, Restrained GooF = 2.065 for all data
REM R1 = 0.0370 for 17014 Fo > 4sig(Fo) and 0.0509 for all 20820 data
REM 1843 parameters refined using 84 restraints
END
WGHT 0.0337 14.5095
REM Instructions for potential hydrogen bonds
HTAB O1WB O3B
HTAB O2WB O11W_$3
HTAB O2WB O1B
HTAB O2WB O2B
HTAB O3WB O2W_$3
HTAB O3WB O4B
HTAB O4WB O1W_$3
HTAB O4WB O10A_$4
HTAB O4WB O11A_$4
HTAB O5WB O11A_$4
HTAB O5WB O12A_$4
HTAB O5WB O4W_$3
HTAB C1B O14A_$5
HTAB C2B O4WA_$5
HTAB C5B O5W_$6
HTAB C6B O5W_$6
HTAB C7B O19B_$7
HTAB C8B O19B_$7
HTAB C11B N5B_$8
HTAB C11B O9B_$8
HTAB C11B O16W_$3
HTAB C12B O4A_$3
HTAB C12B O12W_$3
HTAB C13B O13A_$3
HTAB C14B O13A_$3
HTAB C14B O15A_$3
HTAB C17B O10W_$3
HTAB C18B O1W
HTAB C19B O1W
HTAB C19B O2W
HTAB C20B O2W
HTAB C20B O10W
HTAB C24B O10W
HTAB C26B O15B_$5
HTAB C26B O19A_$3
HTAB C26B O18A_$3
HTAB C29B O15B_$5
HTAB C30B O14B_$5
HTAB C31B O14B_$5
HTAB C32B O21B_$9
HTAB C32B O16A_$9
HTAB C35B O16W_$6
HTAB C36B O18A_$9
HTAB O1WA O2A
HTAB O1WA O7W
HTAB O1WA O8W
HTAB O2WA O1A
HTAB O2WA O19W_$10
HTAB O3WA O4A
HTAB O3WA O16W
HTAB O4WA O10B_$11
HTAB O4WA O14W_$10
HTAB O5WA O19W_$10
HTAB O5WA O9B_$11
HTAB C2A O1A_$12
HTAB C2A O24W_$13
HTAB C5A O5W_$13
HTAB C7A O16B_$14
HTAB C7A O5W_$13
HTAB C8A O19B_$15
HTAB C12A O15W_$14
HTAB C13A O17W_$16
HTAB C13A O18W_$16
HTAB C14A O21A_$16
HTAB C17A O13W
HTAB C18A O15B_$13
HTAB C18A O21A_$16
HTAB C20A O3W
HTAB C23A O20A_$3
HTAB C24A O10W
HTAB C26A O18A_$3
HTAB C29A O15B_$5
HTAB C30A O14A
HTAB C30A O18A_$3
HTAB C31A O1B_$5
HTAB C31A O13B_$5
HTAB C31A O11W_$9
HTAB C35A O20A_$13
HTAB C36A O17B_$9
HTAB O15W O3A
HTAB O15W O16B
HTAB O15W O18B
HTAB O15W N2B
HTAB O1W O21B
HTAB O1W O16A
HTAB O17W O2A_$2
HTAB O17W O3A_$2
HTAB O3W O4W
HTAB O3W O8A_$17
HTAB O2W O9A_$17
HTAB O2W O3W
HTAB O2W O10A_$17
HTAB O21W O10B
HTAB O21W O11B
HTAB O21W O12B
HTAB O19W O7B_$3
HTAB O19W O8B_$3
HTAB O19W O17W
HTAB O19W O18W
HTAB O14W O11B_$3
HTAB O14W O12B_$3
HTAB O14W O24W
HTAB O6W O9A
HTAB O6W O10A
HTAB O16W O8B_$11
HTAB O16W O15W
HTAB O7W O6W
HTAB O4W O12W
HTAB O4W O7A_$17
HTAB O8W O6W
HTAB O8W N21A
HTAB O18W O2A_$2
HTAB O18W O25W
HTAB O9W N19A
HTAB O9W O6W
HTAB O5W O14W
HTAB O5W O20B_$3
HTAB O10W O4B_$3
HTAB O10W O3W
HTAB O20W O12B
HTAB O20W O5WA_$6
HTAB O20W O19W_$3
HTAB O11W O13W
HTAB O11W O12A_$17
HTAB O22W O21W
HTAB O22W O1WB
HTAB O12W O3B_$3
HTAB O12W O2B_$3
HTAB O25W O21A
HTAB O25W O18B_$18
HTAB O13W O17B
HTAB O13W O21A_$16
HTAB O24W O25W
HTAB O24W O12B_$3
REM Highest difference peak 1.260, deepest hole -0.644, 1-sigma level 0.086
Q1 1 0.5005 0.3135 0.1556 11.00000 0.05 1.26
Q2 1 0.3812 0.7072 0.5898 11.00000 0.05 0.98
Q3 1 0.4477 0.1980 0.6202 11.00000 0.05 0.67
Q4 1 0.9358 0.1621 0.5474 11.00000 0.05 0.65
Q5 1 0.4019 0.3377 0.2477 11.00000 0.05 0.60
Q6 1 0.3710 0.6783 0.1318 11.00000 0.05 0.58
Q7 1 0.3012 0.8065 0.1528 11.00000 0.05 0.54
Q8 1 0.3898 0.8356 0.1362 11.00000 0.05 0.51
Q9 1 0.5389 0.6008 0.1612 11.00000 0.05 0.50
Q10 1 0.3767 0.8067 0.6327 11.00000 0.05 0.49
Q11 1 0.8345 0.3525 0.4520 11.00000 0.05 0.48
Q12 1 0.8474 0.3101 0.5399 11.00000 0.05 0.48
Q13 1 0.2129 0.7711 0.5797 11.00000 0.05 0.45
Q14 1 0.6035 0.6047 0.1628 11.00000 0.05 0.44
Q15 1 0.5084 0.2494 0.1419 11.00000 0.05 0.43
Q16 1 0.5511 0.8059 0.2077 11.00000 0.05 0.42
Q17 1 0.7677 0.1881 0.5907 11.00000 0.05 0.42
Q18 1 0.5427 0.7335 0.1989 11.00000 0.05 0.42
Q19 1 0.4375 0.7472 0.6188 11.00000 0.05 0.41
Q20 1 0.6045 0.7315 0.1653 11.00000 0.05 0.40
Q21 1 0.4470 0.7237 0.1502 11.00000 0.05 0.39
Q22 1 0.4934 0.2731 0.5907 11.00000 0.05 0.38
Q23 1 0.4925 0.2552 0.1497 11.00000 0.05 0.38
Q24 1 0.2976 0.7233 0.1277 11.00000 0.05 0.38
Q25 1 0.4661 0.2074 0.0920 11.00000 0.05 0.37
Q26 1 0.5295 0.8432 0.6200 11.00000 0.05 0.37
Q27 1 0.4719 0.7161 0.7214 11.00000 0.05 0.37
Q28 1 0.5589 0.6448 0.6002 11.00000 0.05 0.36
Q29 1 0.8064 0.2296 0.4571 11.00000 0.05 0.36
Q30 1 0.8990 0.1496 0.4542 11.00000 0.05 0.36
;
_shelx_res_checksum 42550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pr Pr1B 0.56080(2) 0.81394(2) 0.59862(2) 0.01479(5) Uani d 1 . .
O O1WB 0.47590(11) 0.73681(17) 0.62441(10) 0.0377(7) Uani d 1 . .
H H1WA 0.486182 0.690310 0.636326 0.057 Uiso d 1 . .
H H1WB 0.470192 0.751057 0.653367 0.057 Uiso d 1 . .
O O1B 0.48772(10) 0.91183(14) 0.71903(10) 0.0270(6) Uani d 1 . .
O O2WB 0.55961(10) 0.79322(14) 0.68282(9) 0.0227(6) Uani d 1 . .
H H2WA 0.586751 0.819146 0.695909 0.034 Uiso d 1 . .
H H2WB 0.529881 0.814445 0.694371 0.034 Uiso d 1 . .
O O2B 0.48542(11) 0.72565(15) 0.75053(12) 0.0422(8) Uani d 1 . .
O O3WB 0.58270(10) 0.67361(13) 0.59506(9) 0.0255(6) Uani d 1 . .
H H3WA 0.609936 0.666078 0.575809 0.038 Uiso d 1 . .
H H3WB 0.554996 0.648289 0.582458 0.038 Uiso d 1 . .
O O3B 0.49472(10) 0.55689(16) 0.67188(9) 0.0328(7) Uani d 1 . .
O O4WB 0.62515(10) 0.80282(15) 0.53001(9) 0.0282(6) Uani d 1 . .
H H4WA 0.616218 0.761685 0.513332 0.042 Uiso d 1 . .
H H4WB 0.658602 0.792674 0.540175 0.042 Uiso d 1 . .
O O4B 0.51371(10) 0.55885(13) 0.56426(9) 0.0220(6) Uani d 1 . .
O O5WB 0.65703(9) 0.79418(14) 0.62651(9) 0.0239(6) Uani d 1 . .
H H5WA 0.684114 0.827830 0.625512 0.036 Uiso d 1 . .
H H5WB 0.667755 0.759336 0.646922 0.036 Uiso d 1 . .
O O5B 0.50626(9) 0.77305(13) 0.52729(8) 0.0178(5) Uani d 1 . .
O O6B 0.48547(9) 0.91097(14) 0.59600(9) 0.0220(6) Uani d 1 . .
O O7B 0.25571(10) 0.75673(15) 0.50609(10) 0.0313(7) Uani d 1 . .
O O8B 0.23920(10) 0.93703(15) 0.57119(9) 0.0247(6) Uani d 1 . .
O O9B 0.24207(10) 0.88557(14) 0.68395(9) 0.0265(6) Uani d 1 . .
O O10B 0.23623(10) 0.69061(14) 0.73399(10) 0.0267(6) Uani d 1 . .
O O11B 0.24724(10) 0.52504(16) 0.66726(9) 0.0299(6) Uani d 1 . .
O O12B 0.26210(10) 0.56796(15) 0.55534(10) 0.0321(7) Uani d 1 . .
O O13B 0.59277(11) 0.94176(14) 0.64444(9) 0.0287(6) Uani d 1 . .
O O14B 0.60014(10) 0.94555(14) 0.56987(9) 0.0237(6) Uani d 1 . .
O O15B 0.63579(10) 1.03954(14) 0.61214(9) 0.0272(6) Uani d 1 . .
N N1B 0.60973(12) 0.97756(17) 0.60905(11) 0.0189(7) Uani d 1 . .
N N4B 0.41097(11) 0.98499(16) 0.69788(10) 0.0163(6) Uani d 1 . .
N N5B 0.31183(11) 0.97714(16) 0.68493(10) 0.0157(6) Uani d 1 . .
N N6B 0.30779(11) 0.88978(16) 0.74275(10) 0.0171(6) Uani d 1 . .
N N7B 0.40668(11) 0.90972(16) 0.76095(11) 0.0200(7) Uani d 1 . .
N N8B 0.40462(11) 0.77192(16) 0.78199(11) 0.0189(7) Uani d 1 . .
N N9B 0.30465(11) 0.75783(15) 0.77427(10) 0.0178(7) Uani d 1 . .
N N10B 0.31271(11) 0.62898(15) 0.76599(10) 0.0162(6) Uani d 1 . .
N N11B 0.41256(11) 0.64389(15) 0.76862(10) 0.0175(6) Uani d 1 . .
N N12B 0.32050(11) 0.51116(16) 0.71870(10) 0.0176(6) Uani d 1 . .
N N13B 0.42078(11) 0.52820(16) 0.71929(10) 0.0186(7) Uani d 1 . .
N N14B 0.42782(12) 0.46547(17) 0.65184(10) 0.0194(7) Uani d 1 . .
N N15B 0.32735(12) 0.45865(17) 0.64833(10) 0.0196(7) Uani d 1 . .
N N16B 0.33628(12) 0.48466(17) 0.56576(10) 0.0201(7) Uani d 1 . .
N N17B 0.43743(12) 0.47786(16) 0.56773(10) 0.0179(6) Uani d 1 . .
N N18B 0.33767(12) 0.56903(16) 0.50693(11) 0.0199(7) Uani d 1 . .
N N19B 0.43849(11) 0.57223(16) 0.51452(10) 0.0165(6) Uani d 1 . .
N N20B 0.33547(12) 0.70226(16) 0.47753(11) 0.0196(7) Uani d 1 . .
N N21B 0.43552(11) 0.70763(15) 0.48855(10) 0.0144(6) Uani d 1 . .
N N22B 0.33276(11) 0.83151(16) 0.48861(10) 0.0170(6) Uani d 1 . .
N N23B 0.43332(11) 0.83771(15) 0.49156(10) 0.0145(6) Uani d 1 . .
N N24B 0.32163(11) 0.95249(16) 0.53227(10) 0.0190(7) Uani d 1 . .
N N25B 0.42278(11) 0.95266(16) 0.54014(10) 0.0167(6) Uani d 1 . .
N N26B 0.31293(11) 1.00684(16) 0.60210(10) 0.0164(6) Uani d 1 . .
N N27B 0.41203(11) 0.99137(15) 0.61323(10) 0.0158(6) Uani d 1 . .
C C1B 0.35630(13) 1.00089(19) 0.71601(12) 0.0140(7) Uani d 1 . .
H H1B 0.352366 1.056931 0.725973 0.017 Uiso calc 1 . .
C C2B 0.35189(13) 0.94338(18) 0.75820(12) 0.0149(7) Uani d 1 . .
H H2B 0.341992 0.971511 0.787609 0.018 Uiso calc 1 . .
C C3B 0.43990(14) 0.93228(19) 0.72489(13) 0.0186(8) Uani d 1 . .
C C4B 0.28340(14) 0.91371(19) 0.70194(12) 0.0158(8) Uani d 1 . .
C C5B 0.27999(14) 0.83490(19) 0.77356(13) 0.0188(8) Uani d 1 . .
H H5BA 0.280534 0.856499 0.805659 0.023 Uiso calc 1 . .
H H5BB 0.240865 0.830080 0.763508 0.023 Uiso calc 1 . .
C C6B 0.42404(15) 0.84978(19) 0.79379(14) 0.0226(8) Uani d 1 . .
H H6BA 0.464928 0.849079 0.795425 0.027 Uiso calc 1 . .
H H6BB 0.410342 0.863812 0.825156 0.027 Uiso calc 1 . .
C C7B 0.35437(14) 0.73954(18) 0.80104(13) 0.0168(8) Uani d 1 . .
H H7B 0.350236 0.752971 0.834817 0.020 Uiso calc 1 . .
C C8B 0.36084(13) 0.64994(19) 0.79352(12) 0.0156(7) Uani d 1 . .
H H8B 0.362203 0.620768 0.823821 0.019 Uiso calc 1 . .
C C9B 0.43919(15) 0.7150(2) 0.76524(14) 0.0227(8) Uani d 1 . .
C C10B 0.27990(14) 0.69254(19) 0.75570(12) 0.0175(8) Uani d 1 . .
C C11B 0.29540(14) 0.54941(19) 0.75811(12) 0.0175(8) Uani d 1 . .
H H11A 0.254788 0.548881 0.753514 0.021 Uiso calc 1 . .
H H11B 0.303860 0.518325 0.786516 0.021 Uiso calc 1 . .
C C12B 0.43993(14) 0.57008(19) 0.76091(12) 0.0171(8) Uani d 1 . .
H H12A 0.434301 0.536036 0.788491 0.021 Uiso calc 1 . .
H H12B 0.480117 0.579755 0.758213 0.021 Uiso calc 1 . .
C C13B 0.37447(14) 0.47439(19) 0.71995(12) 0.0166(8) Uani d 1 . .
H H13B 0.377848 0.435552 0.746033 0.020 Uiso calc 1 . .
C C14B 0.37760(14) 0.43374(19) 0.67130(12) 0.0160(7) Uani d 1 . .
H H14B 0.379409 0.375225 0.674280 0.019 Uiso calc 1 . .
C C15B 0.45185(14) 0.5212(2) 0.67998(13) 0.0199(8) Uani d 1 . .
C C16B 0.29387(14) 0.50168(19) 0.67675(13) 0.0190(8) Uani d 1 . .
C C17B 0.45297(14) 0.4360(2) 0.60984(12) 0.0178(8) Uani d 1 . .
H H17A 0.442744 0.379980 0.606026 0.021 Uiso calc 1 . .
H H17B 0.493642 0.438575 0.613659 0.021 Uiso calc 1 . .
C C18B 0.31179(15) 0.4360(2) 0.60153(13) 0.0218(8) Uani d 1 . .
H H18A 0.271048 0.438609 0.598368 0.026 Uiso calc 1 . .
H H18B 0.323017 0.380692 0.596402 0.026 Uiso calc 1 . .
C C19B 0.38675(14) 0.46397(19) 0.54149(12) 0.0168(8) Uani d 1 . .
H H19B 0.385156 0.409391 0.528591 0.020 Uiso calc 1 . .
C C20B 0.38917(14) 0.52679(19) 0.50213(12) 0.0171(8) Uani d 1 . .
H H20B 0.392401 0.502091 0.470596 0.021 Uiso calc 1 . .
C C21B 0.46726(14) 0.53940(19) 0.55065(12) 0.0159(7) Uani d 1 . .
C C22B 0.30784(15) 0.5433(2) 0.54383(13) 0.0214(8) Uani d 1 . .
C C23B 0.31583(15) 0.6223(2) 0.47205(13) 0.0221(8) Uani d 1 . .
H H23A 0.274979 0.622172 0.473686 0.026 Uiso calc 1 . .
H H23B 0.326201 0.603010 0.440736 0.026 Uiso calc 1 . .
C C24B 0.46224(14) 0.63159(18) 0.48440(12) 0.0163(7) Uani d 1 . .
H H24A 0.459304 0.613640 0.451587 0.020 Uiso calc 1 . .
H H24B 0.501984 0.637397 0.492208 0.020 Uiso calc 1 . .
C C25B 0.38771(13) 0.72842(19) 0.45926(12) 0.0156(7) Uani d 1 . .
H H25B 0.392731 0.711757 0.426097 0.019 Uiso calc 1 . .
C C26B 0.38432(13) 0.81872(19) 0.46399(12) 0.0156(7) Uani d 1 . .
H H26B 0.384405 0.845439 0.432896 0.019 Uiso calc 1 . .
C C27B 0.46232(14) 0.77303(19) 0.50474(12) 0.0153(7) Uani d 1 . .
C C28B 0.30308(15) 0.7629(2) 0.49235(13) 0.0212(8) Uani d 1 . .
C C29B 0.30666(14) 0.9083(2) 0.49094(12) 0.0193(8) Uani d 1 . .
H H29A 0.317092 0.938994 0.463023 0.023 Uiso calc 1 . .
H H29B 0.266041 0.901314 0.490064 0.023 Uiso calc 1 . .
C C30B 0.45060(14) 0.91719(19) 0.50051(12) 0.0154(7) Uani d 1 . .
H H30A 0.443177 0.949365 0.472334 0.018 Uiso calc 1 . .
H H30B 0.490978 0.917773 0.506459 0.018 Uiso calc 1 . .
C C31B 0.37221(14) 0.99832(19) 0.53747(12) 0.0177(8) Uani d 1 . .
H H31B 0.374513 1.041237 0.513708 0.021 Uiso calc 1 . .
C C32B 0.36752(14) 1.0314(2) 0.58800(12) 0.0170(8) Uani d 1 . .
H H32B 0.371819 1.089811 0.588916 0.020 Uiso calc 1 . .
C C33B 0.44358(14) 0.94841(19) 0.58436(12) 0.0164(8) Uani d 1 . .
C C34B 0.28648(14) 0.96181(19) 0.56926(12) 0.0163(8) Uani d 1 . .
C C35B 0.29035(14) 1.0259(2) 0.64696(12) 0.0184(8) Uani d 1 . .
H H35A 0.249667 1.019953 0.645373 0.022 Uiso calc 1 . .
H H35B 0.298532 1.081663 0.654069 0.022 Uiso calc 1 . .
C C36B 0.43400(14) 1.0215(2) 0.65738(12) 0.0187(8) Uani d 1 . .
H H36A 0.474563 1.013763 0.658018 0.022 Uiso calc 1 . .
H H36B 0.426873 1.078735 0.658897 0.022 Uiso calc 1 . .
Pr Pr1A 0.57442(2) 0.76863(2) 0.18574(2) 0.01388(5) Uani d 1 . .
O O1A 0.52959(10) 0.90673(14) 0.06042(9) 0.0244(6) Uani d 1 . .
O O1WA 0.48655(11) 0.74271(16) 0.13871(10) 0.0338(7) Uani d 1 . .
H H1WC 0.493989 0.736521 0.109566 0.051 Uiso d 1 . .
H H1WD 0.462049 0.777421 0.144625 0.051 Uiso d 1 . .
O O2A 0.49150(11) 0.72148(15) 0.02604(10) 0.0319(7) Uani d 1 . .
O O2WA 0.58725(11) 0.79270(15) 0.10227(9) 0.0295(6) Uani d 1 . .
H H2WC 0.568280 0.830052 0.088916 0.044 Uiso d 1 . .
H H2WD 0.607064 0.773022 0.079956 0.044 Uiso d 1 . .
O O3WA 0.56863(10) 0.62637(14) 0.17536(10) 0.0307(7) Uani d 1 . .
H H3WC 0.538318 0.604139 0.184774 0.046 Uiso d 1 . .
H H3WD 0.584088 0.591259 0.157684 0.046 Uiso d 1 . .
O O3A 0.47393(10) 0.53124(15) 0.08121(10) 0.0298(6) Uani d 1 . .
O O4A 0.47559(10) 0.54094(14) 0.19161(10) 0.0258(6) Uani d 1 . .
O O4WA 0.64300(10) 0.88067(13) 0.18532(9) 0.0232(6) Uani d 1 . .
H H4WC 0.674158 0.864967 0.197585 0.035 Uiso d 1 . .
H H4WD 0.648367 0.895498 0.157396 0.035 Uiso d 1 . .
O O5WA 0.66466(9) 0.71843(14) 0.15799(9) 0.0224(6) Uani d 1 . .
H H5WC 0.660848 0.700271 0.129599 0.034 Uiso d 1 . .
H H5WD 0.674338 0.677470 0.174529 0.034 Uiso d 1 . .
O O5A 0.50058(10) 0.73070(13) 0.24148(9) 0.0201(5) Uani d 1 . .
O O6A 0.52373(9) 0.89438(13) 0.18430(8) 0.0197(5) Uani d 1 . .
O O7A 0.25431(10) 0.80013(15) 0.25809(10) 0.0275(6) Uani d 1 . .
O O8A 0.27946(10) 0.98195(15) 0.19179(9) 0.0270(6) Uani d 1 . .
O O9A 0.28105(11) 0.95178(16) 0.07980(10) 0.0340(7) Uani d 1 . .
O O10A 0.24609(10) 0.77112(14) 0.01672(9) 0.0246(6) Uani d 1 . .
O O11A 0.22893(10) 0.60894(15) 0.07673(9) 0.0284(6) Uani d 1 . .
O O12A 0.23249(10) 0.62070(15) 0.19417(9) 0.0262(6) Uani d 1 . .
O O13A 0.62804(11) 0.70786(14) 0.25481(9) 0.0253(6) Uani d 1 . .
O O14A 0.59886(10) 0.82552(13) 0.26813(9) 0.0217(6) Uani d 1 . .
O O15A 0.64832(15) 0.76442(17) 0.32079(11) 0.0532(10) Uani d 1 . .
N N1A 0.62551(13) 0.76602(17) 0.28276(11) 0.0250(7) Uani d 1 . .
N N4A 0.46216(12) 0.99487(16) 0.08181(10) 0.0192(7) Uani d 1 . .
N N5A 0.36272(11) 1.02021(17) 0.08671(10) 0.0199(7) Uani d 1 . .
N N6A 0.35073(11) 0.93992(16) 0.02598(10) 0.0183(6) Uani d 1 . .
N N7A 0.45086(12) 0.92786(17) 0.01601(11) 0.0204(7) Uani d 1 . .
N N8A 0.42725(12) 0.79814(16) -0.01314(11) 0.0220(7) Uani d 1 . .
N N9A 0.32820(12) 0.81825(16) -0.01343(10) 0.0186(7) Uani d 1 . .
N N10A 0.31330(11) 0.68980(16) -0.01359(10) 0.0183(7) Uani d 1 . .
N N11A 0.41303(12) 0.66954(16) -0.00882(11) 0.0202(7) Uani d 1 . .
N N12A 0.29677(11) 0.56631(16) 0.02689(10) 0.0184(7) Uani d 1 . .
N N13A 0.39697(12) 0.54957(16) 0.03391(10) 0.0186(7) Uani d 1 . .
N N14A 0.39014(12) 0.47167(17) 0.09562(11) 0.0210(7) Uani d 1 . .
N N15A 0.29310(12) 0.51386(17) 0.09766(10) 0.0199(7) Uani d 1 . .
N N16A 0.29088(11) 0.51562(16) 0.18255(10) 0.0183(7) Uani d 1 . .
N N17A 0.38934(11) 0.48661(16) 0.17968(10) 0.0183(7) Uani d 1 . .
N N18A 0.30528(11) 0.59156(17) 0.24436(10) 0.0187(7) Uani d 1 . .
N N19A 0.40343(11) 0.56116(16) 0.24222(11) 0.0192(7) Uani d 1 . .
N N20A 0.32296(12) 0.71531(17) 0.28327(11) 0.0200(7) Uani d 1 . .
N N21A 0.42169(11) 0.68743(16) 0.27817(10) 0.0174(6) Uani d 1 . .
N N22A 0.34140(11) 0.84330(16) 0.28023(10) 0.0176(6) Uani d 1 . .
N N23A 0.43991(11) 0.81477(16) 0.27806(10) 0.0157(6) Uani d 1 . .
N N24A 0.35820(11) 0.96256(16) 0.23646(10) 0.0173(6) Uani d 1 . .
N N25A 0.45675(11) 0.93532(16) 0.23537(10) 0.0154(6) Uani d 1 . .
N N26A 0.36452(11) 1.03135(16) 0.17075(10) 0.0175(6) Uani d 1 . .
N N27A 0.46227(11) 0.99413(16) 0.16680(10) 0.0171(6) Uani d 1 . .
C C1A 0.41290(14) 1.0302(2) 0.06082(12) 0.0177(8) Uani d 1 . .
H H1A 0.419203 1.086604 0.052585 0.021 Uiso calc 1 . .
C C2A 0.40301(14) 0.97888(19) 0.01633(13) 0.0181(8) Uani d 1 . .
H H2A 0.400656 1.011773 -0.012555 0.022 Uiso calc 1 . .
C C3A 0.48476(15) 0.93862(19) 0.05407(13) 0.0188(8) Uani d 1 . .
C C4A 0.32705(14) 0.9686(2) 0.06553(13) 0.0204(8) Uani d 1 . .
C C5A 0.31757(14) 0.9012(2) -0.00957(13) 0.0202(8) Uani d 1 . .
H H5AA 0.278013 0.909101 -0.002417 0.024 Uiso calc 1 . .
H H5AB 0.324788 0.926356 -0.040077 0.024 Uiso calc 1 . .
C C6A 0.46087(15) 0.8674(2) -0.01824(13) 0.0217(8) Uani d 1 . .
H H6AA 0.454236 0.889699 -0.049731 0.026 Uiso calc 1 . .
H H6AB 0.500251 0.851832 -0.016240 0.026 Uiso calc 1 . .
C C7A 0.37517(14) 0.7875(2) -0.03791(13) 0.0188(8) Uani d 1 . .
H H7A 0.376834 0.807493 -0.070695 0.023 Uiso calc 1 . .
C C8A 0.36599(14) 0.6974(2) -0.03618(12) 0.0183(8) Uani d 1 . .
H H8A 0.365282 0.673857 -0.068160 0.022 Uiso calc 1 . .
C C9A 0.44835(15) 0.7287(2) 0.00399(13) 0.0220(8) Uani d 1 . .
C C10A 0.29131(15) 0.7612(2) -0.00146(12) 0.0187(8) Uani d 1 . .
C C11A 0.28239(14) 0.6171(2) -0.01180(12) 0.0191(8) Uani d 1 . .
H H11C 0.242538 0.629795 -0.010044 0.023 Uiso calc 1 . .
H H11D 0.288281 0.587938 -0.041254 0.023 Uiso calc 1 . .
C C12A 0.42587(14) 0.5869(2) -0.00377(13) 0.0204(8) Uani d 1 . .
H H12C 0.416412 0.559591 -0.033300 0.024 Uiso calc 1 . .
H H12D 0.466140 0.581065 0.001627 0.024 Uiso calc 1 . .
C C13A 0.34317(14) 0.5129(2) 0.02782(13) 0.0184(8) Uani d 1 . .
H H13A 0.342463 0.476458 0.000443 0.022 Uiso calc 1 . .
C C14A 0.33550(14) 0.4682(2) 0.07441(12) 0.0183(8) Uani d 1 . .
H H14A 0.323378 0.412675 0.069001 0.022 Uiso calc 1 . .
C C15A 0.42500(15) 0.5194(2) 0.07168(13) 0.0208(8) Uani d 1 . .
C C16A 0.26900(14) 0.5679(2) 0.06818(13) 0.0185(8) Uani d 1 . .
C C17A 0.40390(15) 0.4378(2) 0.14026(13) 0.0213(8) Uani d 1 . .
H H17C 0.444165 0.427509 0.141487 0.026 Uiso calc 1 . .
H H17D 0.384728 0.386668 0.143117 0.026 Uiso calc 1 . .
C C18A 0.26556(14) 0.4876(2) 0.13986(12) 0.0191(8) Uani d 1 . .
H H18C 0.226660 0.505640 0.138729 0.023 Uiso calc 1 . .
H H18D 0.265280 0.429457 0.140346 0.023 Uiso calc 1 . .
C C19A 0.33812(14) 0.4794(2) 0.20486(12) 0.0190(8) Uani d 1 . .
H H19A 0.330427 0.423601 0.213605 0.023 Uiso calc 1 . .
C C20A 0.34769(14) 0.53184(19) 0.24878(12) 0.0170(8) Uani d 1 . .
H H20A 0.344245 0.501228 0.278418 0.020 Uiso calc 1 . .
C C21A 0.42744(15) 0.53089(19) 0.20315(13) 0.0196(8) Uani d 1 . .
C C22A 0.27237(14) 0.5804(2) 0.20566(12) 0.0178(8) Uani d 1 . .
C C23A 0.29043(14) 0.6442(2) 0.28221(13) 0.0218(8) Uani d 1 . .
H H23C 0.250884 0.658348 0.278920 0.026 Uiso calc 1 . .
H H23D 0.295274 0.616259 0.312286 0.026 Uiso calc 1 . .
C C24A 0.43424(14) 0.60403(19) 0.27711(13) 0.0203(8) Uani d 1 . .
H H24C 0.474206 0.597253 0.271219 0.024 Uiso calc 1 . .
H H24D 0.426414 0.581224 0.308146 0.024 Uiso calc 1 . .
C C25A 0.37665(13) 0.7209(2) 0.30513(12) 0.0165(7) Uani d 1 . .
H H25A 0.376373 0.699985 0.337761 0.020 Uiso calc 1 . .
C C26A 0.38905(13) 0.81014(19) 0.30419(12) 0.0165(7) Uani d 1 . .
H H26A 0.393595 0.832126 0.336384 0.020 Uiso calc 1 . .
C C27A 0.45769(14) 0.74376(19) 0.26374(12) 0.0157(7) Uani d 1 . .
C C28A 0.30109(14) 0.7879(2) 0.27206(12) 0.0203(8) Uani d 1 . .
C C29A 0.33119(14) 0.9268(2) 0.27605(12) 0.0191(8) Uani d 1 . .
H H29C 0.344162 0.953206 0.304968 0.023 Uiso calc 1 . .
H H29D 0.290859 0.935683 0.273178 0.023 Uiso calc 1 . .
C C30A 0.47198(13) 0.88587(19) 0.27464(12) 0.0161(7) Uani d 1 . .
H H30C 0.511512 0.871647 0.272038 0.019 Uiso calc 1 . .
H H30D 0.467635 0.916426 0.303790 0.019 Uiso calc 1 . .
C C31A 0.41402(13) 0.99428(19) 0.23820(12) 0.0166(8) Uani d 1 . .
H H31A 0.419762 1.030211 0.265448 0.020 Uiso calc 1 . .
C C32A 0.41934(13) 1.03807(19) 0.19099(12) 0.0158(7) Uani d 1 . .
H H32A 0.430147 1.094279 0.195670 0.019 Uiso calc 1 . .
C C33A 0.48415(13) 0.93666(18) 0.19464(12) 0.0155(7) Uani d 1 . .
C C34A 0.32906(15) 0.9904(2) 0.19885(13) 0.0192(8) Uani d 1 . .
C C35A 0.34790(14) 1.0668(2) 0.12692(12) 0.0193(8) Uani d 1 . .
H H35C 0.365426 1.119228 0.124362 0.023 Uiso calc 1 . .
H H35D 0.307345 1.074600 0.126828 0.023 Uiso calc 1 . .
C C36A 0.48871(14) 1.0214(2) 0.12462(12) 0.0183(8) Uani d 1 . .
H H36C 0.527564 1.003145 0.124874 0.022 Uiso calc 1 . .
H H36D 0.489178 1.079590 0.124805 0.022 Uiso calc 1 . .
O O16B 0.54381(15) 0.2575(2) 0.11872(14) 0.0720(12) Uani d 1 . .
O O17B 0.46355(16) 0.20587(19) 0.13009(16) 0.0713(12) Uani d 1 . .
O O18B 0.47281(16) 0.3073(2) 0.08550(15) 0.0740(12) Uani d 1 . .
N N2B 0.49486(17) 0.2564(2) 0.11405(16) 0.0478(10) Uani d 1 . .
O O19B 0.21410(11) 0.16709(15) 0.62334(10) 0.0316(7) Uani d 1 . .
O O20B 0.23535(13) 0.28860(16) 0.61011(11) 0.0423(8) Uani d 1 . .
O O21B 0.29113(11) 0.19422(16) 0.58943(10) 0.0322(7) Uani d 1 . .
N N3B 0.24697(13) 0.21708(19) 0.60798(11) 0.0249(7) Uani d 1 . .
O O19A 0.70260(12) 0.19623(17) 0.61611(11) 0.0423(8) Uani d 1 . .
O O20A 0.73974(13) 0.31081(16) 0.61681(11) 0.0423(8) Uani d 1 . .
O O21A 0.79150(12) 0.20722(18) 0.61441(12) 0.0455(8) Uani d 1 . .
N N3A 0.74391(14) 0.23856(18) 0.61561(11) 0.0257(7) Uani d 1 . .
O O16A 0.45706(13) 0.1619(2) 0.57899(13) 0.0570(10) Uani d 1 . .
O O17A 0.51151(16) 0.2472(2) 0.61215(14) 0.0655(10) Uani d 1 . .
O O18A 0.53037(12) 0.12449(19) 0.61361(10) 0.0424(8) Uani d 1 . .
N N2A 0.49932(14) 0.1785(2) 0.60257(13) 0.0364(9) Uani d 1 . .
O O15W 0.55919(11) 0.43362(16) 0.11751(10) 0.0359(7) Uani d 1 . .
H H15A 0.531808 0.463070 0.108221 0.054 Uiso d 1 . .
H H15B 0.545841 0.386081 0.117051 0.054 Uiso d 1 . .
O O1W 0.38077(11) 0.27422(14) 0.55348(10) 0.0322(7) Uani d 1 . .
H H1WE 0.351200 0.256916 0.567085 0.048 Uiso d 1 . .
H H1WF 0.406991 0.243166 0.563275 0.048 Uiso d 1 . .
O O17W 0.9242(2) 0.1000(4) 0.4650(3) 0.084(3) Uani d 0.810(13) A 2
H H17E 0.953798 0.128045 0.469856 0.125 Uiso d 0.810(13) A 2
H H17F 0.932326 0.070075 0.441486 0.125 Uiso d 0.810(13) A 2
O O3W 0.31358(10) 0.45574(16) 0.36281(10) 0.0328(7) Uani d 1 . .
H H3WE 0.317282 0.412308 0.347052 0.049 Uiso d 1 . .
H H3WF 0.280852 0.472889 0.355052 0.049 Uiso d 1 . .
O O23W 0.3721(7) 0.7829(12) 0.6466(11) 0.101(6) Uani d 0.268(13) B 2
H H23E 0.385269 0.798725 0.620035 0.151 Uiso d 0.268(13) B 2
H H23F 0.390731 0.804397 0.669369 0.151 Uiso d 0.268(13) B 2
O O2W 0.32994(10) 0.38489(14) 0.45206(9) 0.0262(6) Uani d 1 . .
H H2WE 0.313484 0.409891 0.429402 0.039 Uiso d 1 . .
H H2WF 0.304996 0.352951 0.462630 0.039 Uiso d 1 . .
O O21W 0.2860(5) 0.6953(5) 0.6317(4) 0.068(3) Uani d 0.71(2) C 1
H H21A 0.281586 0.712810 0.660446 0.102 Uiso d 0.71(2) C 1
H H21B 0.271467 0.646363 0.633036 0.102 Uiso d 0.71(2) C 1
O O19W 0.83588(15) 0.1981(2) 0.43782(14) 0.0665(11) Uani d 1 . .
H H19C 0.803121 0.179963 0.444289 0.100 Uiso d 1 . .
H H19D 0.856591 0.182842 0.461129 0.100 Uiso d 1 . .
O O14W 0.84558(13) 0.4649(2) 0.39566(12) 0.0575(10) Uani d 1 . .
H H14C 0.810849 0.454316 0.401063 0.086 Uiso d 1 . .
H H14D 0.863130 0.442404 0.417723 0.086 Uiso d 1 . .
O O6W 0.29069(18) 0.7823(3) 0.11899(16) 0.0797(13) Uani d 1 . .
H H6WA 0.291(3) 0.8322(11) 0.1154(17) 0.120 Uiso d 1 . .
H H6WB 0.276(3) 0.765(2) 0.0934(10) 0.120 Uiso d 1 . .
O O16W 0.64638(11) 0.52937(15) 0.13768(10) 0.0340(7) Uani d 1 . .
H H16A 0.668857 0.547816 0.116851 0.051 Uiso d 1 . .
H H16B 0.624094 0.498744 0.122059 0.051 Uiso d 1 . .
O O7W 0.3860(7) 0.8012(10) 0.1658(6) 0.0459(15) Uiso d 0.179(3) D 3
H H7WA 0.355099 0.800048 0.148376 0.069 Uiso d 0.179(3) D 3
H H7WB 0.380089 0.780447 0.193037 0.069 Uiso d 0.179(3) D 3
O O4W 0.32609(10) 0.32259(15) 0.31050(10) 0.0313(7) Uani d 1 . .
H H4WE 0.355673 0.332245 0.294487 0.047 Uiso d 1 . .
H H4WF 0.300503 0.314226 0.289477 0.047 Uiso d 1 . .
O O8W 0.3801(3) 0.7352(5) 0.1712(3) 0.0459(15) Uiso d 0.430(3) E 1
H H8WA 0.346164 0.745262 0.162848 0.069 Uiso d 0.430(3) E 1
H H8WB 0.377194 0.700095 0.193128 0.069 Uiso d 0.430(3) E 1
O O18W 0.9063(10) 0.1339(17) 0.4920(13) 0.085(5) Uani d 0.190(13) A 1
H H18E 0.936805 0.160753 0.490161 0.128 Uiso d 0.190(13) A 1
H H18F 0.898504 0.134003 0.521622 0.128 Uiso d 0.190(13) A 1
O O9W 0.3805(4) 0.7046(5) 0.1611(3) 0.0459(15) Uiso d 0.391(3) F 2
H H9WA 0.371171 0.666792 0.177675 0.069 Uiso d 0.391(3) F 2
H H9WB 0.352882 0.729641 0.148865 0.069 Uiso d 0.391(3) F 2
O O5W 0.8489(5) 0.6034(6) 0.3737(4) 0.043(4) Uani d 0.272(8) . .
H H5WE 0.856544 0.554241 0.383207 0.065 Uiso d 0.272(8) . .
H H5WF 0.817436 0.622181 0.383057 0.065 Uiso d 0.272(8) . .
O O10W 0.40465(11) 0.54046(15) 0.38409(10) 0.0323(7) Uani d 1 . .
H H10A 0.429569 0.504098 0.387889 0.048 Uiso d 1 . .
H H10B 0.374939 0.515039 0.375738 0.048 Uiso d 1 . .
O O20W 0.2621(12) 0.7059(13) 0.6121(10) 0.076(5) Uani d 0.29(2) C 2
H H20C 0.261675 0.669053 0.591025 0.114 Uiso d 0.29(2) C 2
H H20D 0.233016 0.734203 0.605775 0.114 Uiso d 0.29(2) C 2
O O11W 0.36283(10) 0.15384(14) 0.25786(9) 0.0272(6) Uani d 1 . .
H H11E 0.358043 0.190848 0.237224 0.041 Uiso d 1 . .
H H11F 0.330993 0.149829 0.271514 0.041 Uiso d 1 . .
O O22W 0.3694(3) 0.7887(5) 0.6070(5) 0.103(4) Uani d 0.570(14) G 1
H H22A 0.342314 0.758387 0.615393 0.154 Uiso d 0.570(14) G 1
H H22B 0.399086 0.763617 0.615923 0.154 Uiso d 0.570(14) G 1
O O12W 0.41996(11) 0.37574(16) 0.26779(11) 0.0382(7) Uani d 1 . .
H H12E 0.442509 0.394474 0.288857 0.057 Uiso d 1 . .
H H12F 0.437690 0.336314 0.255707 0.057 Uiso d 1 . .
O O25W 0.86965(16) 0.2593(3) 0.54626(14) 0.0892(14) Uani d 1 . .
H H25C 0.842890 0.251026 0.565829 0.134 Uiso d 1 . .
H H25D 0.897800 0.234455 0.558301 0.134 Uiso d 1 . .
O O13W 0.36971(13) 0.25594(17) 0.18376(12) 0.0483(8) Uani d 1 . .
H H13C 0.397488 0.249018 0.165131 0.072 Uiso d 1 . .
H H13D 0.341148 0.260256 0.165221 0.072 Uiso d 1 . .
O O24W 0.83946(12) 0.37567(19) 0.48225(14) 0.0638(11) Uani d 1 . .
H H24E 0.847245 0.335749 0.500164 0.096 Uiso d 1 . .
H H24F 0.808034 0.363338 0.469114 0.096 Uiso d 1 . .
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
Pr1B 0.01164(10) 0.01606(10) 0.01665(10) -0.00069(8) -0.00064(8) 0.00139(8)
O1WB 0.0286(16) 0.0493(18) 0.0353(17) -0.0073(14) 0.0040(14) 0.0136(14)
O1B 0.0118(13) 0.0263(14) 0.0427(17) 0.0032(11) -0.0012(13) 0.0008(12)
O2WB 0.0164(13) 0.0287(14) 0.0228(14) 0.0020(11) 0.0017(11) 0.0030(11)
O2B 0.0200(15) 0.0239(15) 0.083(3) 0.0007(12) 0.0232(16) 0.0093(15)
O3WB 0.0148(13) 0.0230(14) 0.0385(17) -0.0014(11) -0.0002(12) -0.0035(12)
O3B 0.0206(14) 0.0501(18) 0.0277(16) -0.0156(13) 0.0074(13) -0.0098(13)
O4WB 0.0199(14) 0.0379(16) 0.0268(15) -0.0019(12) -0.0010(12) -0.0058(12)
O4B 0.0163(13) 0.0201(13) 0.0294(15) -0.0034(10) -0.0044(12) 0.0006(11)
O5WB 0.0123(12) 0.0283(14) 0.0311(15) -0.0053(11) -0.0022(12) 0.0038(11)
O5B 0.0134(12) 0.0199(13) 0.0199(13) 0.0009(10) -0.0052(11) -0.0005(10)
O6B 0.0143(13) 0.0276(14) 0.0239(14) 0.0061(11) -0.0037(11) -0.0045(11)
O7B 0.0166(14) 0.0347(16) 0.0427(18) -0.0043(12) 0.0069(13) -0.0037(13)
O8B 0.0129(13) 0.0356(15) 0.0258(15) -0.0029(11) 0.0013(12) -0.0037(12)
O9B 0.0214(14) 0.0233(14) 0.0345(16) -0.0075(11) -0.0105(13) 0.0025(12)
O10B 0.0186(14) 0.0201(14) 0.0410(17) -0.0008(11) -0.0116(13) -0.0008(12)
O11B 0.0175(14) 0.0448(17) 0.0273(16) 0.0083(12) -0.0027(12) -0.0083(13)
O12B 0.0174(14) 0.0368(16) 0.0421(18) 0.0071(12) 0.0066(13) 0.0077(13)
O13B 0.0385(16) 0.0286(15) 0.0188(14) -0.0108(12) -0.0025(13) 0.0069(11)
O14B 0.0300(15) 0.0231(14) 0.0179(14) -0.0025(11) 0.0035(12) 0.0001(11)
O15B 0.0271(15) 0.0164(13) 0.0381(17) -0.0051(12) -0.0029(13) 0.0030(11)
N1B 0.0132(15) 0.0190(16) 0.0245(18) 0.0037(13) -0.0027(14) 0.0035(13)
N4B 0.0096(14) 0.0213(16) 0.0181(16) 0.0003(12) -0.0002(13) -0.0004(12)
N5B 0.0106(14) 0.0173(15) 0.0192(16) 0.0003(12) -0.0025(13) 0.0015(12)
N6B 0.0135(15) 0.0148(15) 0.0231(17) -0.0038(12) -0.0030(13) 0.0044(12)
N7B 0.0120(15) 0.0162(15) 0.0317(18) 0.0019(12) -0.0027(14) 0.0050(13)
N8B 0.0119(15) 0.0145(15) 0.0302(18) -0.0006(12) -0.0008(14) 0.0016(13)
N9B 0.0145(15) 0.0129(15) 0.0259(17) 0.0009(12) -0.0036(14) 0.0005(12)
N10B 0.0153(15) 0.0126(15) 0.0206(16) -0.0009(12) -0.0030(13) -0.0015(12)
N11B 0.0144(15) 0.0130(15) 0.0251(17) 0.0026(12) 0.0042(13) 0.0029(12)
N12B 0.0152(15) 0.0190(15) 0.0187(16) 0.0029(12) -0.0002(13) -0.0029(12)
N13B 0.0142(15) 0.0232(16) 0.0184(16) -0.0010(12) 0.0019(13) -0.0017(13)
N14B 0.0144(15) 0.0228(16) 0.0210(17) -0.0023(13) 0.0029(13) -0.0018(13)
N15B 0.0153(15) 0.0247(16) 0.0188(16) 0.0020(13) -0.0011(13) -0.0032(13)
N16B 0.0160(15) 0.0236(16) 0.0206(17) 0.0022(13) 0.0030(14) 0.0040(13)
N17B 0.0163(15) 0.0181(15) 0.0192(16) -0.0033(12) -0.0020(13) 0.0019(12)
N18B 0.0157(15) 0.0197(16) 0.0241(17) -0.0006(13) -0.0009(14) 0.0049(13)
N19B 0.0126(15) 0.0153(15) 0.0216(16) -0.0036(12) -0.0008(13) 0.0015(12)
N20B 0.0149(15) 0.0190(16) 0.0250(17) -0.0010(12) -0.0009(14) 0.0015(13)
N21B 0.0122(14) 0.0141(14) 0.0168(15) 0.0009(11) -0.0030(13) -0.0014(12)
N22B 0.0118(14) 0.0191(16) 0.0202(16) -0.0001(12) 0.0019(13) -0.0015(12)
N23B 0.0132(14) 0.0135(14) 0.0169(15) 0.0015(12) -0.0022(13) 0.0002(12)
N24B 0.0123(15) 0.0228(16) 0.0217(17) -0.0004(12) -0.0009(13) -0.0062(13)
N25B 0.0125(15) 0.0189(15) 0.0186(16) 0.0045(12) 0.0032(13) -0.0040(12)
N26B 0.0135(15) 0.0190(15) 0.0166(16) -0.0003(12) 0.0020(13) -0.0020(12)
N27B 0.0119(14) 0.0161(15) 0.0193(16) 0.0017(12) -0.0012(13) -0.0047(12)
C1B 0.0125(17) 0.0111(17) 0.0186(19) -0.0010(13) 0.0022(15) -0.0029(14)
C2B 0.0134(17) 0.0112(17) 0.0200(19) -0.0005(14) -0.0016(15) -0.0018(14)
C3B 0.0159(19) 0.0117(17) 0.028(2) -0.0026(14) -0.0030(17) -0.0062(15)
C4B 0.0116(17) 0.0124(17) 0.024(2) 0.0023(14) 0.0023(16) -0.0033(14)
C5B 0.0145(18) 0.0152(18) 0.027(2) 0.0004(14) 0.0018(16) 0.0028(15)
C6B 0.0175(19) 0.0171(19) 0.033(2) -0.0042(15) -0.0089(17) 0.0037(16)
C7B 0.0160(18) 0.0143(17) 0.0202(19) 0.0004(14) -0.0007(16) 0.0011(14)
C8B 0.0138(17) 0.0163(18) 0.0166(18) 0.0032(14) 0.0005(15) 0.0028(14)
C9B 0.018(2) 0.020(2) 0.030(2) 0.0020(16) -0.0002(18) 0.0065(16)
C10B 0.0156(19) 0.0189(19) 0.0182(19) 0.0009(15) 0.0021(16) 0.0002(15)
C11B 0.0162(18) 0.0164(18) 0.0200(19) -0.0032(14) 0.0051(16) 0.0015(14)
C12B 0.0141(18) 0.0176(18) 0.0196(19) 0.0050(14) -0.0009(16) 0.0002(14)
C13B 0.0178(18) 0.0146(18) 0.0174(19) 0.0034(14) -0.0007(16) 0.0037(14)
C14B 0.0175(18) 0.0132(17) 0.0175(19) 0.0001(14) 0.0037(16) 0.0047(14)
C15B 0.0145(19) 0.024(2) 0.021(2) 0.0042(16) -0.0012(16) 0.0026(16)
C16B 0.0164(19) 0.0141(18) 0.027(2) -0.0030(15) 0.0010(17) 0.0021(15)
C17B 0.0147(18) 0.0171(18) 0.022(2) 0.0049(14) 0.0025(16) -0.0009(15)
C18B 0.0176(19) 0.023(2) 0.025(2) -0.0042(15) 0.0016(17) 0.0016(16)
C19B 0.0184(18) 0.0147(18) 0.0173(19) -0.0030(14) -0.0010(16) -0.0019(14)
C20B 0.0168(18) 0.0152(18) 0.0194(19) -0.0037(14) 0.0020(16) -0.0024(14)
C21B 0.0148(18) 0.0141(17) 0.0187(19) 0.0012(14) 0.0025(16) -0.0059(14)
C22B 0.018(2) 0.022(2) 0.024(2) -0.0058(16) -0.0028(17) -0.0006(16)
C23B 0.0208(19) 0.0208(19) 0.024(2) -0.0050(15) -0.0067(17) 0.0005(16)
C24B 0.0146(17) 0.0136(17) 0.0206(19) 0.0020(14) 0.0005(15) -0.0020(14)
C25B 0.0147(17) 0.0180(18) 0.0139(18) -0.0030(14) -0.0028(15) 0.0019(14)
C26B 0.0131(17) 0.0193(18) 0.0145(18) 0.0019(14) -0.0014(15) -0.0009(14)
C27B 0.0155(18) 0.0188(19) 0.0117(17) -0.0028(15) 0.0050(15) 0.0003(14)
C28B 0.0157(19) 0.029(2) 0.0185(19) -0.0003(16) -0.0027(16) -0.0002(16)
C29B 0.0122(17) 0.026(2) 0.019(2) 0.0048(15) -0.0043(16) -0.0017(15)
C30B 0.0141(17) 0.0156(18) 0.0165(18) -0.0005(14) 0.0026(15) 0.0017(14)
C31B 0.0163(18) 0.0168(18) 0.0202(19) 0.0039(14) 0.0039(16) 0.0013(14)
C32B 0.0144(18) 0.0160(18) 0.0208(19) -0.0002(14) 0.0038(16) 0.0015(14)
C33B 0.0131(18) 0.0135(17) 0.023(2) -0.0053(14) 0.0002(16) -0.0022(14)
C34B 0.0153(18) 0.0158(18) 0.0178(19) 0.0075(15) 0.0000(16) 0.0021(14)
C35B 0.0151(18) 0.0198(19) 0.0202(19) 0.0044(15) 0.0008(16) -0.0002(15)
C36B 0.0135(18) 0.0206(19) 0.022(2) -0.0061(15) 0.0016(16) -0.0049(15)
Pr1A 0.01196(10) 0.01339(10) 0.01629(10) 0.00072(7) -0.00024(8) -0.00015(7)
O1A 0.0175(13) 0.0225(14) 0.0331(16) 0.0061(11) -0.0009(12) 0.0010(11)
O1WA 0.0220(14) 0.0508(18) 0.0284(16) 0.0002(13) -0.0039(13) -0.0070(13)
O2A 0.0202(14) 0.0316(16) 0.0435(18) 0.0002(12) -0.0116(14) -0.0023(13)
O2WA 0.0275(15) 0.0387(16) 0.0222(15) 0.0133(12) -0.0001(12) 0.0067(12)
O3WA 0.0223(14) 0.0180(14) 0.0519(19) -0.0063(11) 0.0111(14) -0.0136(12)
O3A 0.0158(14) 0.0411(16) 0.0324(16) -0.0032(12) -0.0023(13) 0.0094(13)
O4A 0.0115(13) 0.0256(14) 0.0404(17) -0.0005(11) 0.0043(12) 0.0014(12)
O4WA 0.0187(13) 0.0242(14) 0.0265(15) -0.0014(11) 0.0000(12) 0.0035(11)
O5WA 0.0190(13) 0.0229(13) 0.0252(14) 0.0061(11) -0.0026(12) 0.0020(11)
O5A 0.0176(13) 0.0185(13) 0.0241(14) -0.0017(10) 0.0017(12) -0.0010(10)
O6A 0.0172(13) 0.0203(13) 0.0217(14) 0.0065(11) 0.0017(11) -0.0002(10)
O7A 0.0135(13) 0.0344(15) 0.0343(16) -0.0016(11) -0.0076(12) 0.0019(12)
O8A 0.0121(13) 0.0373(16) 0.0315(16) -0.0004(11) -0.0043(12) 0.0045(12)
O9A 0.0208(15) 0.0464(18) 0.0349(17) -0.0139(13) 0.0083(13) -0.0118(13)
O10A 0.0187(14) 0.0229(14) 0.0322(16) 0.0000(11) 0.0071(12) -0.0056(11)
O11A 0.0240(14) 0.0324(15) 0.0290(16) 0.0104(12) 0.0042(13) 0.0016(12)
O12A 0.0192(14) 0.0340(15) 0.0253(15) 0.0094(12) -0.0025(12) -0.0016(12)
O13A 0.0350(16) 0.0160(13) 0.0246(15) 0.0037(11) -0.0073(13) 0.0001(11)
O14A 0.0235(14) 0.0151(13) 0.0265(15) 0.0006(11) -0.0045(12) -0.0002(11)
O15A 0.091(3) 0.0393(18) 0.0288(18) 0.0010(17) -0.0338(19) 0.0013(14)
N1A 0.0325(19) 0.0226(18) 0.0197(18) -0.0064(15) -0.0063(15) 0.0017(14)
N4A 0.0167(15) 0.0188(16) 0.0221(17) 0.0027(12) -0.0010(14) 0.0006(13)
N5A 0.0132(15) 0.0244(17) 0.0222(17) -0.0024(13) 0.0001(14) -0.0028(13)
N6A 0.0162(15) 0.0192(16) 0.0194(16) -0.0036(12) 0.0015(13) -0.0014(12)
N7A 0.0168(16) 0.0209(16) 0.0235(17) -0.0005(13) 0.0025(14) -0.0027(13)
N8A 0.0162(16) 0.0192(16) 0.0304(18) -0.0032(13) -0.0024(14) 0.0000(13)
N9A 0.0161(15) 0.0156(15) 0.0240(17) 0.0006(12) 0.0004(14) -0.0026(12)
N10A 0.0135(15) 0.0164(15) 0.0251(17) -0.0013(12) 0.0018(13) -0.0038(13)
N11A 0.0141(15) 0.0214(16) 0.0250(17) -0.0003(13) -0.0025(14) 0.0015(13)
N12A 0.0131(15) 0.0204(16) 0.0219(17) -0.0003(12) 0.0022(13) -0.0003(13)
N13A 0.0151(15) 0.0211(16) 0.0195(16) -0.0009(12) 0.0003(13) 0.0010(13)
N14A 0.0161(16) 0.0227(16) 0.0242(17) -0.0016(13) -0.0017(14) 0.0043(13)
N15A 0.0161(16) 0.0238(16) 0.0199(17) 0.0020(13) 0.0025(14) 0.0006(13)
N16A 0.0115(15) 0.0227(16) 0.0206(16) 0.0010(12) -0.0007(13) -0.0038(13)
N17A 0.0115(15) 0.0236(16) 0.0197(16) -0.0009(12) -0.0001(13) 0.0021(13)
N18A 0.0133(15) 0.0248(16) 0.0179(16) 0.0001(12) 0.0001(13) -0.0010(13)
N19A 0.0125(15) 0.0178(15) 0.0272(18) -0.0029(12) -0.0025(14) -0.0009(13)
N20A 0.0143(15) 0.0221(16) 0.0236(17) -0.0022(13) -0.0034(14) 0.0004(13)
N21A 0.0139(15) 0.0160(15) 0.0221(16) -0.0012(12) 0.0008(13) -0.0012(12)
N22A 0.0113(14) 0.0229(16) 0.0188(16) -0.0016(12) -0.0017(13) 0.0018(13)
N23A 0.0124(14) 0.0170(15) 0.0176(16) -0.0025(12) 0.0024(13) -0.0017(12)
N24A 0.0104(14) 0.0200(16) 0.0214(17) -0.0005(12) -0.0004(13) -0.0001(12)
N25A 0.0125(14) 0.0180(15) 0.0156(15) 0.0037(12) -0.0001(13) -0.0004(12)
N26A 0.0121(15) 0.0196(16) 0.0207(16) -0.0001(12) -0.0005(13) 0.0008(12)
N27A 0.0146(15) 0.0178(15) 0.0190(16) 0.0039(12) 0.0016(13) 0.0024(12)
C1A 0.0189(19) 0.0153(18) 0.0188(19) 0.0025(14) -0.0009(16) 0.0044(14)
C2A 0.0166(18) 0.0164(18) 0.021(2) -0.0005(14) -0.0016(16) 0.0018(15)
C3A 0.0202(19) 0.0155(18) 0.021(2) -0.0027(15) 0.0060(17) 0.0036(15)
C4A 0.0168(19) 0.0175(19) 0.027(2) -0.0028(15) -0.0015(17) 0.0002(15)
C5A 0.0176(19) 0.023(2) 0.019(2) 0.0007(15) -0.0028(16) 0.0012(15)
C6A 0.0188(19) 0.021(2) 0.025(2) -0.0049(15) 0.0100(17) -0.0041(16)
C7A 0.0173(18) 0.0217(19) 0.0175(19) -0.0014(15) 0.0010(16) -0.0002(15)
C8A 0.0185(19) 0.0222(19) 0.0140(18) 0.0005(15) 0.0004(16) -0.0046(15)
C9A 0.019(2) 0.025(2) 0.022(2) -0.0030(16) 0.0019(17) -0.0025(16)
C10A 0.0175(19) 0.023(2) 0.0151(18) -0.0015(15) -0.0027(16) -0.0021(15)
C11A 0.0168(18) 0.0216(19) 0.0188(19) -0.0023(15) -0.0010(16) -0.0032(15)
C12A 0.0145(18) 0.0210(19) 0.026(2) 0.0019(15) 0.0025(16) -0.0003(15)
C13A 0.0163(18) 0.0184(18) 0.021(2) 0.0013(15) 0.0022(16) -0.0038(15)
C14A 0.0163(18) 0.0170(18) 0.022(2) -0.0011(15) 0.0027(16) -0.0031(15)
C15A 0.019(2) 0.0198(19) 0.023(2) 0.0026(15) -0.0001(17) -0.0015(15)
C16A 0.0158(18) 0.0182(19) 0.022(2) -0.0024(15) 0.0006(16) -0.0021(15)
C17A 0.0194(19) 0.0178(19) 0.027(2) 0.0054(15) 0.0023(17) 0.0062(16)
C18A 0.0131(18) 0.0235(19) 0.021(2) -0.0068(15) 0.0010(16) -0.0002(15)
C19A 0.0185(19) 0.0178(18) 0.021(2) 0.0000(15) -0.0004(16) 0.0040(15)
C20A 0.0170(18) 0.0167(18) 0.0174(19) -0.0019(14) 0.0002(16) 0.0061(14)
C21A 0.020(2) 0.0133(18) 0.026(2) 0.0030(15) -0.0030(17) 0.0094(15)
C22A 0.0118(18) 0.0241(19) 0.0175(19) -0.0045(15) 0.0033(16) 0.0035(15)
C23A 0.0171(19) 0.026(2) 0.023(2) -0.0039(16) 0.0070(17) -0.0033(16)
C24A 0.0153(18) 0.0179(19) 0.028(2) 0.0008(15) -0.0042(17) 0.0071(15)
C25A 0.0122(17) 0.0242(19) 0.0132(18) -0.0039(15) 0.0001(15) 0.0028(14)
C26A 0.0124(17) 0.0234(19) 0.0137(18) -0.0019(15) -0.0014(15) -0.0004(14)
C27A 0.0126(18) 0.0219(19) 0.0125(17) -0.0021(14) -0.0031(15) 0.0019(14)
C28A 0.0150(19) 0.029(2) 0.0167(19) -0.0025(16) 0.0019(16) -0.0005(15)
C29A 0.0142(18) 0.025(2) 0.0177(19) 0.0034(15) 0.0019(16) -0.0038(15)
C30A 0.0110(17) 0.0176(18) 0.0195(19) -0.0026(14) -0.0028(15) -0.0019(14)
C31A 0.0130(17) 0.0153(18) 0.0214(19) 0.0008(14) -0.0023(16) -0.0031(14)
C32A 0.0146(18) 0.0123(17) 0.0205(19) 0.0002(14) -0.0021(16) -0.0024(14)
C33A 0.0126(17) 0.0103(17) 0.023(2) -0.0024(14) -0.0039(16) -0.0017(14)
C34A 0.019(2) 0.0172(18) 0.022(2) 0.0062(15) -0.0017(17) -0.0047(15)
C35A 0.0158(18) 0.0202(19) 0.022(2) 0.0058(15) -0.0027(16) 0.0002(15)
C36A 0.0109(17) 0.0207(19) 0.023(2) -0.0019(14) -0.0013(16) 0.0003(15)
O16B 0.039(2) 0.116(3) 0.062(3) 0.015(2) 0.004(2) 0.026(2)
O17B 0.063(2) 0.0304(19) 0.120(4) -0.0052(17) 0.014(2) 0.015(2)
O18B 0.071(3) 0.061(2) 0.090(3) 0.005(2) 0.000(2) 0.012(2)
N2B 0.037(2) 0.033(2) 0.074(3) 0.0101(19) 0.008(2) 0.005(2)
O19B 0.0298(15) 0.0346(16) 0.0304(16) -0.0038(13) 0.0062(13) 0.0059(12)
O20B 0.058(2) 0.0225(16) 0.047(2) 0.0055(14) 0.0009(17) -0.0018(13)
O21B 0.0202(14) 0.0467(18) 0.0298(16) 0.0010(13) 0.0048(13) -0.0004(13)
N3B 0.0278(19) 0.032(2) 0.0149(16) -0.0007(15) -0.0062(15) 0.0015(14)
O19A 0.0395(18) 0.0464(18) 0.0409(19) -0.0217(15) -0.0048(15) 0.0045(15)
O20A 0.059(2) 0.0227(16) 0.0452(19) -0.0012(14) -0.0025(17) -0.0048(13)
O21A 0.0336(18) 0.0471(19) 0.056(2) 0.0099(15) 0.0060(16) -0.0039(16)
N3A 0.0308(19) 0.0277(19) 0.0186(17) -0.0026(15) 0.0007(15) -0.0011(14)
O16A 0.0315(18) 0.066(2) 0.074(3) -0.0070(16) -0.0174(19) 0.0213(19)
O17A 0.072(3) 0.051(2) 0.073(3) -0.005(2) 0.005(2) -0.0041(19)
O18A 0.0312(17) 0.063(2) 0.0327(18) 0.0064(16) 0.0012(14) 0.0125(15)
N2A 0.0233(19) 0.053(2) 0.033(2) -0.0084(18) 0.0037(17) 0.0140(18)
O15W 0.0251(15) 0.0420(17) 0.0403(18) -0.0014(13) -0.0071(14) -0.0045(14)
O1W 0.0324(16) 0.0225(14) 0.0418(18) 0.0032(12) 0.0070(14) 0.0011(12)
O17W 0.033(3) 0.094(5) 0.124(6) -0.009(3) 0.005(3) 0.046(4)
O3W 0.0174(14) 0.0448(17) 0.0361(17) 0.0048(12) -0.0038(13) 0.0002(13)
O23W 0.038(7) 0.111(9) 0.154(13) 0.011(7) 0.007(10) 0.013(11)
O2W 0.0188(13) 0.0245(14) 0.0353(16) -0.0014(11) -0.0041(12) 0.0022(12)
O21W 0.070(6) 0.066(4) 0.069(6) -0.020(4) 0.024(5) -0.012(4)
O19W 0.059(2) 0.060(2) 0.081(3) -0.0130(18) 0.036(2) -0.013(2)
O14W 0.0380(19) 0.085(3) 0.049(2) 0.0254(17) -0.0152(17) -0.0354(19)
O6W 0.054(3) 0.102(3) 0.083(3) -0.006(3) -0.017(2) 0.024(3)
O16W 0.0255(15) 0.0321(16) 0.0445(18) -0.0042(12) 0.0037(14) -0.0033(13)
O4W 0.0185(14) 0.0427(17) 0.0325(16) 0.0001(12) -0.0091(13) 0.0033(13)
O18W 0.028(8) 0.094(10) 0.134(11) -0.007(8) 0.021(9) 0.045(9)
O5W 0.056(8) 0.040(7) 0.035(7) -0.008(6) 0.011(6) -0.007(5)
O10W 0.0260(15) 0.0349(16) 0.0359(17) -0.0024(12) -0.0043(13) 0.0050(13)
O20W 0.082(11) 0.070(7) 0.076(11) -0.003(8) 0.019(8) -0.026(8)
O11W 0.0243(14) 0.0309(15) 0.0264(15) 0.0040(12) 0.0037(12) 0.0001(12)
O22W 0.032(4) 0.116(6) 0.160(11) -0.011(4) -0.011(6) 0.072(7)
O12W 0.0298(16) 0.0336(16) 0.051(2) 0.0051(13) 0.0021(15) 0.0091(14)
O25W 0.054(2) 0.160(4) 0.053(3) -0.008(3) 0.005(2) 0.026(3)
O13W 0.0425(19) 0.0503(19) 0.052(2) -0.0060(15) -0.0046(17) 0.0181(16)
O24W 0.0298(18) 0.056(2) 0.106(3) -0.0114(16) -0.006(2) 0.014(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'
N N 0.0061 0.0033 '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'
Pr Pr -0.2180 2.8214 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2WA Pr1A O1WA . . 68.01(9) yes
O2WA Pr1A O4WA . . 77.25(8) yes
O2WA Pr1A O5WA . . 67.92(8) yes
O2WA Pr1A O6A . . 84.64(8) yes
O3WA Pr1A O1WA . . 73.57(9) yes
O3WA Pr1A O2WA . . 93.13(9) yes
O3WA Pr1A O5WA . . 70.71(8) yes
O3WA Pr1A O5A . . 77.35(8) yes
O3WA Pr1A O13A . . 73.92(8) yes
O4WA Pr1A O13A . . 88.91(8) yes
O4WA Pr1A O14A . . 65.33(8) yes
O5WA Pr1A O4WA . . 71.24(8) yes
O5WA Pr1A O13A . . 70.72(8) yes
O5A Pr1A O1WA . . 72.17(8) yes
O5A Pr1A O13A . . 76.26(8) yes
O5A Pr1A O14A . . 71.00(8) yes
O6A Pr1A O1WA . . 74.26(8) yes
O6A Pr1A O4WA . . 70.85(8) yes
O6A Pr1A O5A . . 82.86(8) yes
O6A Pr1A O14A . . 78.55(7) yes
O13A Pr1A O14A . . 49.19(7) yes
O2WB Pr1B O13B . . 68.61(8) yes
O2WB Pr1B O3WB . . 84.55(8) yes
O2WB Pr1B O6B . . 96.37(8) yes
O2WB Pr1B O1WB . . 67.77(9) yes
O2WB Pr1B O5WB . . 71.46(8) yes
O3WB Pr1B O5WB . . 71.21(8) yes
O3WB Pr1B O5B . . 78.97(8) yes
O3WB Pr1B O4WB . . 76.07(9) yes
O3WB Pr1B O1WB . . 71.69(9) yes
O3WB Pr1B O1WB . . 71.69(9) yes
O4WB Pr1B O14B . . 65.36(8) yes
O5B Pr1B O4WB . . 70.75(8) yes
O5B Pr1B O1WB . . 71.12(9) yes
O5WB Pr1B O4WB . . 69.88(8) yes
O5WB Pr1B O14B . . 82.62(8) yes
O5WB Pr1B O13B . . 71.53(8) yes
O6B Pr1B O1WB . . 75.85(9) yes
O6B Pr1B O5B . . 77.22(8) yes
O6B Pr1B O14B . . 71.49(8) yes
O6B Pr1B O13B . . 71.15(8) yes
O14B Pr1B O13B . . 48.49(8) yes
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
Pr1A O1WA . 2.544(2) yes
Pr1A O2WA . 2.449(3) yes
Pr1A O3WA . 2.442(2) yes
Pr1B O4WB . 2.527(3) yes
Pr1A O5A . 2.493(2) yes
Pr1A O5WA . 2.483(2) yes
Pr1A O6A . 2.466(2) yes
Pr1A O13A . 2.571(2) yes
Pr1A O14A . 2.613(2) yes
Pr1B O1WB . 2.553(3) yes
Pr1B O2WB . 2.438(2) yes
Pr1B O3WB . 2.448(2) yes
Pr1B O4WB . 2.527(3) yes
Pr1B O5B . 2.519(2) yes
Pr1B O5WB . 2.476(2) yes
Pr1B O6B . 2.460(2) yes
Pr1B O13B . 2.651(3) yes
Pr1B O14B . 2.572(2) yes
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
O1WB H1WA O3B . 0.90 2.50 3.378(4) 168.6 yes
O2WB H2WA O11W 3_666 0.87 1.85 2.674(3) 157.1 yes
O2WB H2WB O1B . 0.87 2.07 2.865(3) 150.4 yes
O2WB H2WB O2B . 0.87 2.46 2.894(4) 111.2 yes
O3WB H3WA O2W 3_666 0.87 1.88 2.709(4) 158.3 yes
O3WB H3WB O4B . 0.87 1.89 2.710(3) 156.0 yes
O4WB H4WA O1W 3_666 0.87 2.01 2.729(4) 138.8 yes
O4WB H4WB O10A 4_676 0.87 2.48 3.211(3) 141.9 yes
O4WB H4WB O11A 4_676 0.87 2.60 3.206(3) 127.4 yes
O5WB H5WA O11A 4_676 0.87 2.08 2.798(4) 139.5 yes
O5WB H5WA O12A 4_676 0.87 2.44 3.018(3) 124.3 yes
O5WB H5WB O4W 3_666 0.87 1.86 2.712(4) 166.8 yes
O1WA H1WC O2A . 0.86 2.41 3.251(4) 166.5 yes
O1WA H1WD O7W^c^ . 0.85 1.99 2.749(17) 148.0 yes
O1WA H1WD O8W^a^ . 0.85 2.25 2.751(9) 117.5 yes
O2WA H2WC O1A . 0.87 1.80 2.667(3) 179.0 yes
O2WA H2WD O19W 2_655 0.87 1.95 2.723(4) 147.2 yes
O3WA H3WC O4A . 0.87 1.87 2.723(3) 165.6 yes
O3WA H3WD O16W . 0.87 1.93 2.733(4) 152.7 yes
O4WA H4WC O10B 4_675 0.87 2.05 2.905(3) 166.8 yes
O4WA H4WD O14W 2_655 0.85 1.93 2.743(4) 159.3 yes
O5WA H5WC O19W 2_655 0.87 1.93 2.766(5) 158.6 yes
O5WA H5WD O9B 4_675 0.87 1.97 2.676(3) 136.5 yes
O15W H15A O3A . 0.87 1.97 2.837(4) 174.2 yes
O15W H15B O16B . 0.87 2.19 3.019(5) 159.4 yes
O15W H15B O18B . 0.87 2.39 3.128(5) 143.1 yes
O15W H15B N2B . 0.87 2.53 3.394(5) 172.5 yes
O1W H1WE O21B . 0.87 1.92 2.768(4) 165.4 yes
O1W H1WF O16A . 0.87 1.89 2.750(4) 170.0 yes
O17W^b^ H17E^b^ O2A 2_645 0.87 2.07 2.913(6) 162.5 yes
O17W^b^ H17F^b^ O3A 2_645 0.87 2.46 3.045(9) 125.5 yes
O3W H3WE O4W . 0.87 1.86 2.734(4) 176.9 yes
O3W H3WF O8A 2_545 0.87 1.98 2.764(3) 149.5 yes
O2W H2WE O9A 2_545 0.87 2.41 3.047(3) 130.8 yes
O2W H2WE O3W . 0.87 2.06 2.850(4) 150.6 yes
O2W H2WF O10A 2_545 0.87 1.96 2.822(3) 173.3 yes
O21W^a^ H21A^a^ O10B . 0.88 2.41 3.181(9) 145.2 yes
O21W^a^ H21B^a^ O11B . 0.90 2.36 3.213(9) 156.9 yes
O21W^a^ H21B^a^ O12B . 0.90 2.60 3.127(10) 117.7 yes
O19W H19C O7B 3_666 0.87 2.29 2.856(4) 122.5 yes
O19W H19C O8B 3_666 0.87 2.28 2.939(4) 132.4 yes
O19W H19D O17W^b^ . 0.87 2.16 2.813(7) 131.6 yes
O19W H19D O18W^a^ . 0.87 1.70 2.54(2) 160.4 yes
O14W H14C O11B 3_666 0.87 2.42 2.870(4) 112.2 yes
O14W H14C O12B 3_666 0.87 2.21 3.024(4) 155.7 yes
O14W H14D O24W . 0.85 2.25 2.913(5) 135.2 yes
O6W H6WA O9A . 0.855(15) 2.286(17) 3.101(5) 159(4) yes
O6W H6WB O10A . 0.868(16) 2.307(18) 3.117(5) 155(4) yes
O16W H16A O8B 4_675 0.87 2.17 3.014(4) 162.7 yes
O16W H16B O15W . 0.87 1.93 2.723(4) 151.6 yes
O7W^c^ H7WA^c^ O6W . 0.89 1.79 2.673(17) 170.0 yes
O4W H4WE O12W . 0.87 1.89 2.744(4) 166.4 yes
O4W H4WF O7A 2_545 0.87 1.91 2.777(3) 177.3 yes
O8W^a^ H8WA^a^ O6W . 0.87 1.93 2.737(9) 152.8 yes
O8W^a^ H8WB^a^ N21A . 0.87 2.66 3.316(9) 132.9 yes
O18W^a^ H18E^a^ O2A 2_645 0.87 2.08 2.94(2) 170.6 yes
O18W^a^ H18F^a^ O25W . 0.87 2.35 2.79(4) 111.2 yes
O9W^b^ H9WA^b^ N19A . 0.83 2.69 3.411(10) 146.2 yes
O9W^b^ H9WB^b^ O6W . 0.86 1.94 2.805(10) 177.3 yes
O5W H5WE O14W . 0.90 1.58 2.440(11) 158.0 yes
O5W H5WF O20B 3_666 0.87 1.99 2.786(12) 150.7 yes
O10W H10A O4B 3_666 0.87 2.21 2.981(3) 148.1 yes
O10W H10B O3W . 0.87 1.83 2.697(4) 174.7 yes
O20W^b^ H20C^b^ O12B . 0.87 2.00 2.86(2) 166.8 yes
O20W^b^ H20D^b^ O5WA 4_576 0.87 2.38 3.00(2) 128.4 yes
O20W^b^ H20D^b^ O19W 3_666 0.87 2.37 3.20(4) 160.2 yes
O11W H11E O13W . 0.87 1.91 2.749(4) 160.5 yes
O11W H11F O12A 2_545 0.87 1.90 2.755(4) 168.0 yes
O22W^a^ H22A^a^ O21W^a^ . 0.87 1.80 2.670(11) 179.0 yes
O22W^a^ H22B^a^ O1WB . 0.87 1.93 2.763(8) 160.7 yes
O12W H12E O3B 3_666 0.87 2.05 2.913(4) 169.2 yes
O12W H12F O2B 3_666 0.87 2.15 2.918(4) 147.4 yes
O25W H25C O21A . 0.87 2.02 2.872(5) 165.8 yes
O25W H25D O18B 4_666 0.87 2.09 2.953(6) 170.2 yes
O13W H13C O17B . 0.87 2.03 2.884(5) 165.3 yes
O13W H13D O21A 4_565 0.87 1.96 2.800(4) 162.7 yes
O24W H24E O25W . 0.87 1.93 2.790(5) 171.0 yes
O24W H24F O12B 3_666 0.87 2.17 2.839(4) 133.3 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
Pr1B O13B N1B O15B . . . . -171.1(3) ?
Pr1B O13B N1B O14B . . . . 6.9(3) ?
Pr1B O14B N1B O15B . . . . 170.8(2) ?
Pr1B O14B N1B O13B . . . . -7.1(3) ?
C4B N5B C1B N4B . . . . 110.1(3) ?
C35B N5B C1B N4B . . . . -85.0(4) ?
C4B N5B C1B C2B . . . . -1.6(3) ?
C35B N5B C1B C2B . . . . 163.2(3) ?
C3B N4B C1B N5B . . . . -116.9(3) ?
C36B N4B C1B N5B . . . . 65.3(4) ?
C3B N4B C1B C2B . . . . -4.6(3) ?
C36B N4B C1B C2B . . . . 177.5(3) ?
C3B N7B C2B N6B . . . . 104.4(3) ?
C6B N7B C2B N6B . . . . -67.2(4) ?
C3B N7B C2B C1B . . . . -6.0(4) ?
C6B N7B C2B C1B . . . . -177.6(3) ?
C4B N6B C2B N7B . . . . -117.7(3) ?
C5B N6B C2B N7B . . . . 82.5(4) ?
C4B N6B C2B C1B . . . . -7.0(3) ?
C5B N6B C2B C1B . . . . -166.8(3) ?
N5B C1B C2B N7B . . . . 125.2(3) ?
N4B C1B C2B N7B . . . . 6.0(3) ?
N5B C1B C2B N6B . . . . 4.9(3) ?
N4B C1B C2B N6B . . . . -114.2(3) ?
C2B N7B C3B O1B . . . . -179.6(3) ?
C6B N7B C3B O1B . . . . -7.6(5) ?
C2B N7B C3B N4B . . . . 3.4(4) ?
C6B N7B C3B N4B . . . . 175.4(3) ?
C36B N4B C3B O1B . . . . 2.0(5) ?
C1B N4B C3B O1B . . . . -175.9(3) ?
C36B N4B C3B N7B . . . . 179.0(3) ?
C1B N4B C3B N7B . . . . 1.1(4) ?
C5B N6B C4B O9B . . . . -10.9(5) ?
C2B N6B C4B O9B . . . . -171.4(3) ?
C5B N6B C4B N5B . . . . 166.8(3) ?
C2B N6B C4B N5B . . . . 6.3(4) ?
C1B N5B C4B O9B . . . . 175.1(3) ?
C35B N5B C4B O9B . . . . 10.0(5) ?
C1B N5B C4B N6B . . . . -2.7(4) ?
C35B N5B C4B N6B . . . . -167.8(3) ?
C10B N9B C5B N6B . . . . -110.6(4) ?
C7B N9B C5B N6B . . . . 79.2(4) ?
C4B N6B C5B N9B . . . . 108.8(3) ?
C2B N6B C5B N9B . . . . -93.0(4) ?
C9B N8B C6B N7B . . . . 107.3(4) ?
C7B N8B C6B N7B . . . . -94.4(4) ?
C3B N7B C6B N8B . . . . -94.6(4) ?
C2B N7B C6B N8B . . . . 76.4(4) ?
C9B N8B C7B N9B . . . . -111.9(3) ?
C6B N8B C7B N9B . . . . 87.9(4) ?
C9B N8B C7B C8B . . . . -0.8(4) ?
C6B N8B C7B C8B . . . . -160.9(3) ?
C10B N9B C7B N8B . . . . 116.1(3) ?
C5B N9B C7B N8B . . . . -72.8(4) ?
C10B N9B C7B C8B . . . . 4.4(4) ?
C5B N9B C7B C8B . . . . 175.6(3) ?
C10B N10B C8B N11B . . . . -110.4(3) ?
C11B N10B C8B N11B . . . . 81.1(4) ?
C10B N10B C8B C7B . . . . 1.1(4) ?
C11B N10B C8B C7B . . . . -167.5(3) ?
C9B N11B C8B N10B . . . . 118.2(3) ?
C12B N11B C8B N10B . . . . -78.8(4) ?
C9B N11B C8B C7B . . . . 6.4(4) ?
C12B N11B C8B C7B . . . . 169.4(3) ?
N8B C7B C8B N10B . . . . -122.6(3) ?
N9B C7B C8B N10B . . . . -3.1(3) ?
N8B C7B C8B N11B . . . . -3.3(3) ?
N9B C7B C8B N11B . . . . 116.2(3) ?
C6B N8B C9B O2B . . . . -14.3(6) ?
C7B N8B C9B O2B . . . . -174.5(4) ?
C6B N8B C9B N11B . . . . 165.0(3) ?
C7B N8B C9B N11B . . . . 4.8(4) ?
C12B N11B C9B O2B . . . . 9.1(6) ?
C8B N11B C9B O2B . . . . 172.1(4) ?
C12B N11B C9B N8B . . . . -170.1(3) ?
C8B N11B C9B N8B . . . . -7.2(4) ?
C5B N9B C10B O10B . . . . 4.6(6) ?
C7B N9B C10B O10B . . . . 175.7(4) ?
C5B N9B C10B N10B . . . . -175.0(3) ?
C7B N9B C10B N10B . . . . -3.9(4) ?
C11B N10B C10B O10B . . . . -9.4(6) ?
C8B N10B C10B O10B . . . . -178.0(3) ?
C11B N10B C10B N9B . . . . 170.2(3) ?
C8B N10B C10B N9B . . . . 1.6(4) ?
C10B N10B C11B N12B . . . . 105.6(4) ?
C8B N10B C11B N12B . . . . -87.0(4) ?
C16B N12B C11B N10B . . . . -101.7(4) ?
C13B N12B C11B N10B . . . . 82.6(4) ?
C9B N11B C12B N13B . . . . -112.7(4) ?
C8B N11B C12B N13B . . . . 86.1(4) ?
C15B N13B C12B N11B . . . . 108.2(4) ?
C13B N13B C12B N11B . . . . -88.0(4) ?
C15B N13B C13B N12B . . . . -115.3(3) ?
C12B N13B C13B N12B . . . . 79.4(4) ?
C15B N13B C13B C14B . . . . -4.2(4) ?
C12B N13B C13B C14B . . . . -169.5(3) ?
C16B N12B C13B N13B . . . . 107.9(3) ?
C11B N12B C13B N13B . . . . -76.0(4) ?
C16B N12B C13B C14B . . . . -3.2(3) ?
C11B N12B C13B C14B . . . . 172.9(3) ?
C16B N15B C14B N14B . . . . -116.4(3) ?
C18B N15B C14B N14B . . . . 68.0(4) ?
C16B N15B C14B C13B . . . . -4.8(4) ?
C18B N15B C14B C13B . . . . 179.6(3) ?
C15B N14B C14B N15B . . . . 107.6(3) ?
C17B N14B C14B N15B . . . . -78.4(4) ?
C15B N14B C14B C13B . . . . -4.0(4) ?
C17B N14B C14B C13B . . . . 169.9(3) ?
N13B C13B C14B N15B . . . . -115.4(3) ?
N12B C13B C14B N15B . . . . 4.6(3) ?
N13B C13B C14B N14B . . . . 4.7(3) ?
N12B C13B C14B N14B . . . . 124.6(3) ?
C13B N13B C15B O3B . . . . -176.1(3) ?
C12B N13B C15B O3B . . . . -10.8(5) ?
C13B N13B C15B N14B . . . . 1.9(4) ?
C12B N13B C15B N14B . . . . 167.2(3) ?
C17B N14B C15B O3B . . . . 5.6(6) ?
C14B N14B C15B O3B . . . . 179.6(3) ?
C17B N14B C15B N13B . . . . -172.4(3) ?
C14B N14B C15B N13B . . . . 1.6(4) ?
C14B N15B C16B O11B . . . . -174.3(3) ?
C18B N15B C16B O11B . . . . 1.4(6) ?
C14B N15B C16B N12B . . . . 2.9(4) ?
C18B N15B C16B N12B . . . . 178.6(3) ?
C11B N12B C16B O11B . . . . 1.5(5) ?
C13B N12B C16B O11B . . . . 177.7(3) ?
C11B N12B C16B N15B . . . . -175.7(3) ?
C13B N12B C16B N15B . . . . 0.5(4) ?
C15B N14B C17B N17B . . . . -91.9(4) ?
C14B N14B C17B N17B . . . . 94.7(4) ?
C21B N17B C17B N14B . . . . 92.7(4) ?
C19B N17B C17B N14B . . . . -81.9(4) ?
C16B N15B C18B N16B . . . . 100.9(4) ?
C14B N15B C18B N16B . . . . -83.9(4) ?
C22B N16B C18B N15B . . . . -100.7(4) ?
C19B N16B C18B N15B . . . . 95.7(4) ?
C21B N17B C19B N16B . . . . -109.0(3) ?
C17B N17B C19B N16B . . . . 66.0(4) ?
C21B N17B C19B C20B . . . . 1.8(4) ?
C17B N17B C19B C20B . . . . 176.8(3) ?
C22B N16B C19B N17B . . . . 116.9(3) ?
C18B N16B C19B N17B . . . . -78.1(4) ?
C22B N16B C19B C20B . . . . 5.8(4) ?
C18B N16B C19B C20B . . . . 170.9(3) ?
C22B N18B C20B N19B . . . . -108.2(3) ?
C23B N18B C20B N19B . . . . 82.1(4) ?
C22B N18B C20B C19B . . . . 3.1(4) ?
C23B N18B C20B C19B . . . . -166.5(3) ?
C21B N19B C20B N18B . . . . 119.1(3) ?
C24B N19B C20B N18B . . . . -76.9(4) ?
C21B N19B C20B C19B . . . . 7.4(4) ?
C24B N19B C20B C19B . . . . 171.4(3) ?
N17B C19B C20B N18B . . . . -124.9(3) ?
N16B C19B C20B N18B . . . . -5.1(3) ?
N17B C19B C20B N19B . . . . -5.3(3) ?
N16B C19B C20B N19B . . . . 114.5(3) ?
C24B N19B C21B O4B . . . . 5.6(5) ?
C20B N19B C21B O4B . . . . 169.8(3) ?
C24B N19B C21B N17B . . . . -170.8(3) ?
C20B N19B C21B N17B . . . . -6.6(4) ?
C17B N17B C21B O4B . . . . 11.2(5) ?
C19B N17B C21B O4B . . . . -173.7(3) ?
C17B N17B C21B N19B . . . . -172.3(3) ?
C19B N17B C21B N19B . . . . 2.8(4) ?
C23B N18B C22B O12B . . . . -8.8(6) ?
C20B N18B C22B O12B . . . . -178.6(3) ?
C23B N18B C22B N16B . . . . 170.2(3) ?
C20B N18B C22B N16B . . . . 0.4(4) ?
C18B N16B C22B O12B . . . . 9.6(6) ?
C19B N16B C22B O12B . . . . 174.8(3) ?
C18B N16B C22B N18B . . . . -169.4(3) ?
C19B N16B C22B N18B . . . . -4.2(4) ?
C22B N18B C23B N20B . . . . 103.4(4) ?
C20B N18B C23B N20B . . . . -88.1(4) ?
C28B N20B C23B N18B . . . . -108.8(4) ?
C25B N20B C23B N18B . . . . 83.7(4) ?
C21B N19B C24B N21B . . . . -114.2(3) ?
C20B N19B C24B N21B . . . . 83.4(4) ?
C27B N21B C24B N19B . . . . 116.2(3) ?
C25B N21B C24B N19B . . . . -89.3(4) ?
C28B N20B C25B N21B . . . . 110.8(3) ?
C23B N20B C25B N21B . . . . -80.5(4) ?
C28B N20B C25B C26B . . . . -0.6(4) ?
C23B N20B C25B C26B . . . . 168.1(3) ?
C27B N21B C25B N20B . . . . -117.5(3) ?
C24B N21B C25B N20B . . . . 85.3(4) ?
C27B N21B C25B C26B . . . . -6.3(4) ?
C24B N21B C25B C26B . . . . -163.4(3) ?
C27B N23B C26B N22B . . . . 108.9(3) ?
C30B N23B C26B N22B . . . . -75.4(4) ?
C27B N23B C26B C25B . . . . -2.6(4) ?
C30B N23B C26B C25B . . . . 173.1(3) ?
C28B N22B C26B N23B . . . . -119.8(3) ?
C29B N22B C26B N23B . . . . 83.6(4) ?
C28B N22B C26B C25B . . . . -8.7(4) ?
C29B N22B C26B C25B . . . . -165.2(3) ?
N20B C25B C26B N23B . . . . 124.2(3) ?
N21B C25B C26B N23B . . . . 5.1(3) ?
N20B C25B C26B N22B . . . . 5.4(3) ?
N21B C25B C26B N22B . . . . -113.6(3) ?
Pr1B O5B C27B N23B . . . . 54.7(6) ?
Pr1B O5B C27B N21B . . . . -126.2(4) ?
C30B N23B C27B O5B . . . . 2.4(5) ?
C26B N23B C27B O5B . . . . 178.0(3) ?
C30B N23B C27B N21B . . . . -176.8(3) ?
C26B N23B C27B N21B . . . . -1.2(4) ?
C24B N21B C27B O5B . . . . -17.6(5) ?
C25B N21B C27B O5B . . . . -174.3(3) ?
C24B N21B C27B N23B . . . . 161.6(3) ?
C25B N21B C27B N23B . . . . 4.9(4) ?
C25B N20B C28B O7B . . . . 174.6(3) ?
C23B N20B C28B O7B . . . . 6.0(6) ?
C25B N20B C28B N22B . . . . -4.8(4) ?
C23B N20B C28B N22B . . . . -173.4(3) ?
C29B N22B C28B O7B . . . . -14.2(6) ?
C26B N22B C28B O7B . . . . -170.7(4) ?
C29B N22B C28B N20B . . . . 165.2(3) ?
C26B N22B C28B N20B . . . . 8.7(4) ?
C34B N24B C29B N22B . . . . -104.7(4) ?
C31B N24B C29B N22B . . . . 82.0(4) ?
C28B N22B C29B N24B . . . . 112.1(4) ?
C26B N22B C29B N24B . . . . -93.9(4) ?
C27B N23B C30B N25B . . . . -100.6(4) ?
C26B N23B C30B N25B . . . . 84.2(4) ?
C33B N25B C30B N23B . . . . 90.8(4) ?
C31B N25B C30B N23B . . . . -91.8(4) ?
C33B N25B C31B N24B . . . . -104.3(3) ?
C30B N25B C31B N24B . . . . 78.1(4) ?
C33B N25B C31B C32B . . . . 6.2(4) ?
C30B N25B C31B C32B . . . . -171.4(3) ?
C34B N24B C31B N25B . . . . 117.5(3) ?
C29B N24B C31B N25B . . . . -68.6(4) ?
C34B N24B C31B C32B . . . . 7.1(4) ?
C29B N24B C31B C32B . . . . -179.0(3) ?
C34B N26B C32B N27B . . . . -108.0(3) ?
C35B N26B C32B N27B . . . . 69.7(4) ?
C34B N26B C32B C31B . . . . 3.2(4) ?
C35B N26B C32B C31B . . . . -179.1(3) ?
C33B N27B C32B N26B . . . . 117.4(3) ?
C36B N27B C32B N26B . . . . -88.2(4) ?
C33B N27B C32B C31B . . . . 6.2(4) ?
C36B N27B C32B C31B . . . . 160.6(3) ?
N25B C31B C32B N26B . . . . -125.6(3) ?
N24B C31B C32B N26B . . . . -5.9(3) ?
N25B C31B C32B N27B . . . . -7.1(3) ?
N24B C31B C32B N27B . . . . 112.6(3) ?
Pr1B O6B C33B N27B . . . . 154.6(6) ?
Pr1B O6B C33B N25B . . . . -25.9(10) ?
C32B N27B C33B O6B . . . . 177.0(3) ?
C36B N27B C33B O6B . . . . 22.4(5) ?
C32B N27B C33B N25B . . . . -2.6(4) ?
C36B N27B C33B N25B . . . . -157.1(3) ?
C31B N25B C33B O6B . . . . 177.8(3) ?
C30B N25B C33B O6B . . . . -4.5(5) ?
C31B N25B C33B N27B . . . . -2.7(4) ?
C30B N25B C33B N27B . . . . 175.0(3) ?
C35B N26B C34B O8B . . . . 6.5(5) ?
C32B N26B C34B O8B . . . . -175.9(3) ?
C35B N26B C34B N24B . . . . -176.6(3) ?
C32B N26B C34B N24B . . . . 1.1(4) ?
C29B N24B C34B O8B . . . . -2.5(5) ?
C31B N24B C34B O8B . . . . 171.5(3) ?
C29B N24B C34B N26B . . . . -179.5(3) ?
C31B N24B C34B N26B . . . . -5.5(4) ?
C34B N26B C35B N5B . . . . 99.8(4) ?
C32B N26B C35B N5B . . . . -77.7(4) ?
C4B N5B C35B N26B . . . . -99.0(4) ?
C1B N5B C35B N26B . . . . 97.7(4) ?
C3B N4B C36B N27B . . . . 106.5(4) ?
C1B N4B C36B N27B . . . . -75.9(4) ?
C33B N27B C36B N4B . . . . -110.8(4) ?
C32B N27B C36B N4B . . . . 97.2(4) ?
Pr1A O14A N1A O15A . . . . 177.0(3) ?
Pr1A O14A N1A O13A . . . . -1.7(3) ?
Pr1A O13A N1A O15A . . . . -177.0(3) ?
Pr1A O13A N1A O14A . . . . 1.7(3) ?
C4A N5A C1A N4A . . . . -108.5(3) ?
C35A N5A C1A N4A . . . . 79.6(4) ?
C4A N5A C1A C2A . . . . 3.1(4) ?
C35A N5A C1A C2A . . . . -168.9(3) ?
C3A N4A C1A N5A . . . . 118.6(3) ?
C36A N4A C1A N5A . . . . -68.1(4) ?
C3A N4A C1A C2A . . . . 6.8(4) ?
C36A N4A C1A C2A . . . . -179.9(3) ?
C3A N7A C2A N6A . . . . -108.1(3) ?
C6A N7A C2A N6A . . . . 67.4(4) ?
C3A N7A C2A C1A . . . . 3.2(4) ?
C6A N7A C2A C1A . . . . 178.7(3) ?
C4A N6A C2A N7A . . . . 118.9(3) ?
C5A N6A C2A N7A . . . . -84.5(4) ?
C4A N6A C2A C1A . . . . 7.6(4) ?
C5A N6A C2A C1A . . . . 164.2(3) ?
N5A C1A C2A N7A . . . . -126.2(3) ?
N4A C1A C2A N7A . . . . -5.7(3) ?
N5A C1A C2A N6A . . . . -6.1(3) ?
N4A C1A C2A N6A . . . . 114.3(3) ?
C36A N4A C3A O1A . . . . -3.0(5) ?
C1A N4A C3A O1A . . . . 170.5(3) ?
C36A N4A C3A N7A . . . . -178.6(3) ?
C1A N4A C3A N7A . . . . -5.1(4) ?
C6A N7A C3A O1A . . . . 9.7(5) ?
C2A N7A C3A O1A . . . . -174.7(3) ?
C6A N7A C3A N4A . . . . -174.8(3) ?
C2A N7A C3A N4A . . . . 0.9(4) ?
C5A N6A C4A O9A . . . . 16.0(6) ?
C2A N6A C4A O9A . . . . 173.4(3) ?
C5A N6A C4A N5A . . . . -163.4(3) ?
C2A N6A C4A N5A . . . . -6.0(4) ?
C1A N5A C4A O9A . . . . -177.8(3) ?
C35A N5A C4A O9A . . . . -5.8(6) ?
C1A N5A C4A N6A . . . . 1.6(4) ?
C35A N5A C4A N6A . . . . 173.7(3) ?
C10A N9A C5A N6A . . . . 111.7(4) ?
C7A N9A C5A N6A . . . . -79.4(4) ?
C4A N6A C5A N9A . . . . -111.3(4) ?
C2A N6A C5A N9A . . . . 94.1(4) ?
C9A N8A C6A N7A . . . . -106.1(4) ?
C7A N8A C6A N7A . . . . 93.4(4) ?
C3A N7A C6A N8A . . . . 100.6(4) ?
C2A N7A C6A N8A . . . . -74.5(4) ?
C10A N9A C7A N8A . . . . -116.5(3) ?
C5A N9A C7A N8A . . . . 73.4(4) ?
C10A N9A C7A C8A . . . . -5.2(4) ?
C5A N9A C7A C8A . . . . -175.3(3) ?
C9A N8A C7A N9A . . . . 109.0(3) ?
C6A N8A C7A N9A . . . . -88.8(4) ?
C9A N8A C7A C8A . . . . -2.2(4) ?
C6A N8A C7A C8A . . . . 159.9(3) ?
C10A N10A C8A N11A . . . . 110.6(3) ?
C11A N10A C8A N11A . . . . -80.3(4) ?
C10A N10A C8A C7A . . . . -1.0(4) ?
C11A N10A C8A C7A . . . . 168.1(3) ?
C9A N11A C8A N10A . . . . -113.7(3) ?
C12A N11A C8A N10A . . . . 77.3(4) ?
C9A N11A C8A C7A . . . . -2.0(4) ?
C12A N11A C8A C7A . . . . -170.9(3) ?
N9A C7A C8A N10A . . . . 3.5(3) ?
N8A C7A C8A N10A . . . . 122.3(3) ?
N9A C7A C8A N11A . . . . -116.4(3) ?
N8A C7A C8A N11A . . . . 2.4(3) ?
C12A N11A C9A O2A . . . . -9.4(6) ?
C8A N11A C9A O2A . . . . -178.2(4) ?
C12A N11A C9A N8A . . . . 169.5(3) ?
C8A N11A C9A N8A . . . . 0.7(4) ?
C6A N8A C9A O2A . . . . 17.7(6) ?
C7A N8A C9A O2A . . . . 180.0(4) ?
C6A N8A C9A N11A . . . . -161.2(3) ?
C7A N8A C9A N11A . . . . 1.1(4) ?
C5A N9A C10A O10A . . . . -4.9(6) ?
C7A N9A C10A O10A . . . . -174.8(3) ?
C5A N9A C10A N10A . . . . 174.7(3) ?
C7A N9A C10A N10A . . . . 4.8(4) ?
C8A N10A C10A O10A . . . . 177.4(3) ?
C11A N10A C10A O10A . . . . 8.2(6) ?
C8A N10A C10A N9A . . . . -2.2(4) ?
C11A N10A C10A N9A . . . . -171.4(3) ?
C16A N12A C11A N10A . . . . 93.6(4) ?
C13A N12A C11A N10A . . . . -82.1(4) ?
C10A N10A C11A N12A . . . . -105.1(4) ?
C8A N10A C11A N12A . . . . 87.0(4) ?
C15A N13A C12A N11A . . . . -115.7(3) ?
C13A N13A C12A N11A . . . . 89.9(4) ?
C9A N11A C12A N13A . . . . 105.9(4) ?
C8A N11A C12A N13A . . . . -86.3(4) ?
C16A N12A C13A N13A . . . . -101.8(3) ?
C11A N12A C13A N13A . . . . 74.3(4) ?
C16A N12A C13A C14A . . . . 9.5(4) ?
C11A N12A C13A C14A . . . . -174.4(3) ?
C15A N13A C13A N12A . . . . 124.0(3) ?
C12A N13A C13A N12A . . . . -79.4(4) ?
C15A N13A C13A C14A . . . . 12.7(4) ?
C12A N13A C13A C14A . . . . 169.2(3) ?
C15A N14A C14A N15A . . . . -103.3(4) ?
C17A N14A C14A N15A . . . . 68.5(4) ?
C15A N14A C14A C13A . . . . 8.0(4) ?
C17A N14A C14A C13A . . . . 179.7(3) ?
C16A N15A C14A N14A . . . . 122.4(3) ?
C18A N15A C14A N14A . . . . -78.7(4) ?
C16A N15A C14A C13A . . . . 11.1(4) ?
C18A N15A C14A C13A . . . . 170.0(3) ?
N12A C13A C14A N14A . . . . -132.1(3) ?
N13A C13A C14A N14A . . . . -11.9(3) ?
N12A C13A C14A N15A . . . . -11.7(3) ?
N13A C13A C14A N15A . . . . 108.5(3) ?
C17A N14A C15A O3A . . . . 10.3(6) ?
C14A N14A C15A O3A . . . . -177.9(3) ?
C17A N14A C15A N13A . . . . -172.2(3) ?
C14A N14A C15A N13A . . . . -0.4(4) ?
C12A N13A C15A O3A . . . . 12.2(5) ?
C13A N13A C15A O3A . . . . 169.2(3) ?
C12A N13A C15A N14A . . . . -165.3(3) ?
C13A N13A C15A N14A . . . . -8.3(4) ?
C13A N12A C16A O11A . . . . 178.8(3) ?
C11A N12A C16A O11A . . . . 2.5(5) ?
C13A N12A C16A N15A . . . . -2.9(4) ?
C11A N12A C16A N15A . . . . -179.2(3) ?
C14A N15A C16A O11A . . . . 172.6(3) ?
C18A N15A C16A O11A . . . . 13.2(5) ?
C14A N15A C16A N12A . . . . -5.7(4) ?
C18A N15A C16A N12A . . . . -165.1(3) ?
C15A N14A C17A N17A . . . . 88.9(4) ?
C14A N14A C17A N17A . . . . -82.0(4) ?
C21A N17A C17A N14A . . . . -101.1(4) ?
C19A N17A C17A N14A . . . . 94.4(4) ?
C22A N16A C18A N15A . . . . 96.8(4) ?
C19A N16A C18A N15A . . . . -82.5(4) ?
C16A N15A C18A N16A . . . . -109.6(4) ?
C14A N15A C18A N16A . . . . 93.4(4) ?
C22A N16A C19A N17A . . . . -110.8(3) ?
C18A N16A C19A N17A . . . . 68.6(4) ?
C22A N16A C19A C20A . . . . 1.0(4) ?
C18A N16A C19A C20A . . . . -179.6(3) ?
C21A N17A C19A N16A . . . . 114.8(3) ?
C17A N17A C19A N16A . . . . -79.4(4) ?
C21A N17A C19A C20A . . . . 3.3(4) ?
C17A N17A C19A C20A . . . . 169.1(3) ?
C22A N18A C20A N19A . . . . 112.4(3) ?
C23A N18A C20A N19A . . . . -82.5(4) ?
C22A N18A C20A C19A . . . . 1.5(4) ?
C23A N18A C20A C19A . . . . 166.6(3) ?
C21A N19A C20A N18A . . . . -114.1(3) ?
C24A N19A C20A N18A . . . . 77.8(4) ?
C21A N19A C20A C19A . . . . -2.9(4) ?
C24A N19A C20A C19A . . . . -171.0(3) ?
N16A C19A C20A N18A . . . . -1.4(3) ?
N17A C19A C20A N18A . . . . 118.6(3) ?
N16A C19A C20A N19A . . . . -120.3(3) ?
N17A C19A C20A N19A . . . . -0.2(3) ?
C19A N17A C21A O4A . . . . 173.6(3) ?
C17A N17A C21A O4A . . . . 7.6(5) ?
C19A N17A C21A N19A . . . . -5.3(4) ?
C17A N17A C21A N19A . . . . -171.4(3) ?
C24A N19A C21A O4A . . . . -5.5(5) ?
C20A N19A C21A O4A . . . . -173.8(3) ?
C24A N19A C21A N17A . . . . 173.4(3) ?
C20A N19A C21A N17A . . . . 5.1(4) ?
C19A N16A C22A O12A . . . . -178.9(3) ?
C18A N16A C22A O12A . . . . 1.7(5) ?
C19A N16A C22A N18A . . . . -0.1(4) ?
C18A N16A C22A N18A . . . . -179.5(3) ?
C20A N18A C22A O12A . . . . 177.8(3) ?
C23A N18A C22A O12A . . . . 12.6(5) ?
C20A N18A C22A N16A . . . . -0.9(4) ?
C23A N18A C22A N16A . . . . -166.1(3) ?
C28A N20A C23A N18A . . . . 109.9(4) ?
C25A N20A C23A N18A . . . . -83.9(4) ?
C22A N18A C23A N20A . . . . -107.5(4) ?
C20A N18A C23A N20A . . . . 88.9(4) ?
C21A N19A C24A N21A . . . . 109.7(4) ?
C20A N19A C24A N21A . . . . -83.4(4) ?
C27A N21A C24A N19A . . . . -109.3(4) ?
C25A N21A C24A N19A . . . . 86.9(4) ?
C28A N20A C25A N21A . . . . -114.8(3) ?
C23A N20A C25A N21A . . . . 77.7(4) ?
C28A N20A C25A C26A . . . . -3.2(4) ?
C23A N20A C25A C26A . . . . -170.7(3) ?
C27A N21A C25A N20A . . . . 113.5(3) ?
C24A N21A C25A N20A . . . . -81.1(4) ?
C27A N21A C25A C26A . . . . 1.8(4) ?
C24A N21A C25A C26A . . . . 167.2(3) ?
C27A N23A C26A N22A . . . . -111.0(3) ?
C30A N23A C26A N22A . . . . 78.4(4) ?
C27A N23A C26A C25A . . . . 0.8(4) ?
C30A N23A C26A C25A . . . . -169.8(3) ?
C28A N22A C26A N23A . . . . 118.3(3) ?
C29A N22A C26A N23A . . . . -76.4(4) ?
C28A N22A C26A C25A . . . . 6.8(4) ?
C29A N22A C26A C25A . . . . 172.1(3) ?
N20A C25A C26A N23A . . . . -121.4(3) ?
N21A C25A C26A N23A . . . . -1.5(3) ?
N20A C25A C26A N22A . . . . -2.0(3) ?
N21A C25A C26A N22A . . . . 117.9(3) ?
Pr1A O5A C27A N23A . . . . -28.3(7) ?
Pr1A O5A C27A N21A . . . . 152.9(3) ?
C30A N23A C27A O5A . . . . -8.2(5) ?
C26A N23A C27A O5A . . . . -178.6(3) ?
C30A N23A C27A N21A . . . . 170.8(3) ?
C26A N23A C27A N21A . . . . 0.3(4) ?
C24A N21A C27A O5A . . . . 12.2(5) ?
C25A N21A C27A O5A . . . . 177.6(3) ?
C24A N21A C27A N23A . . . . -166.8(3) ?
C25A N21A C27A N23A . . . . -1.4(4) ?
C29A N22A C28A O7A . . . . 4.6(6) ?
C26A N22A C28A O7A . . . . 170.1(4) ?
C29A N22A C28A N20A . . . . -174.5(3) ?
C26A N22A C28A N20A . . . . -9.0(4) ?
C25A N20A C28A O7A . . . . -171.6(4) ?
C23A N20A C28A O7A . . . . -3.9(6) ?
C25A N20A C28A N22A . . . . 7.6(4) ?
C23A N20A C28A N22A . . . . 175.2(3) ?
C28A N22A C29A N24A . . . . -110.0(4) ?
C26A N22A C29A N24A . . . . 86.2(4) ?
C34A N24A C29A N22A . . . . 111.2(3) ?
C31A N24A C29A N22A . . . . -88.7(4) ?
C27A N23A C30A N25A . . . . 100.4(4) ?
C26A N23A C30A N25A . . . . -90.1(4) ?
C33A N25A C30A N23A . . . . -98.8(4) ?
C31A N25A C30A N23A . . . . 88.1(4) ?
C33A N25A C31A N24A . . . . 109.5(3) ?
C30A N25A C31A N24A . . . . -76.7(4) ?
C33A N25A C31A C32A . . . . -1.7(3) ?
C30A N25A C31A C32A . . . . 172.1(3) ?
C34A N24A C31A N25A . . . . -119.0(3) ?
C29A N24A C31A N25A . . . . 79.1(4) ?
C34A N24A C31A C32A . . . . -8.3(4) ?
C29A N24A C31A C32A . . . . -170.2(3) ?
C34A N26A C32A N27A . . . . 111.7(3) ?
C35A N26A C32A N27A . . . . -71.1(4) ?
C34A N26A C32A C31A . . . . -0.3(3) ?
C35A N26A C32A C31A . . . . 176.9(3) ?
C33A N27A C32A N26A . . . . -116.2(3) ?
C36A N27A C32A N26A . . . . 79.9(4) ?
C33A N27A C32A C31A . . . . -4.4(3) ?
C36A N27A C32A C31A . . . . -168.4(3) ?
N25A C31A C32A N26A . . . . 123.7(3) ?
N24A C31A C32A N26A . . . . 4.9(3) ?
N25A C31A C32A N27A . . . . 3.5(3) ?
N24A C31A C32A N27A . . . . -115.3(3) ?
Pr1A O6A C33A N25A . . . . 36.4(7) ?
Pr1A O6A C33A N27A . . . . -145.6(4) ?
C31A N25A C33A O6A . . . . 177.1(3) ?
C30A N25A C33A O6A . . . . 3.5(5) ?
C31A N25A C33A N27A . . . . -1.1(4) ?
C30A N25A C33A N27A . . . . -174.7(3) ?
C36A N27A C33A O6A . . . . -10.6(5) ?
C32A N27A C33A O6A . . . . -174.6(3) ?
C36A N27A C33A N25A . . . . 167.7(3) ?
C32A N27A C33A N25A . . . . 3.6(4) ?
C29A N24A C34A O8A . . . . -7.8(5) ?
C31A N24A C34A O8A . . . . -170.1(3) ?
C29A N24A C34A N26A . . . . 170.7(3) ?
C31A N24A C34A N26A . . . . 8.4(4) ?
C35A N26A C34A O8A . . . . -3.5(5) ?
C32A N26A C34A O8A . . . . 173.6(3) ?
C35A N26A C34A N24A . . . . 177.9(3) ?
C32A N26A C34A N24A . . . . -4.9(4) ?
C34A N26A C35A N5A . . . . -100.1(4) ?
C32A N26A C35A N5A . . . . 83.1(4) ?
C4A N5A C35A N26A . . . . 95.3(4) ?
C1A N5A C35A N26A . . . . -93.5(4) ?
C33A N27A C36A N4A . . . . 106.2(4) ?
C32A N27A C36A N4A . . . . -91.7(4) ?
C3A N4A C36A N27A . . . . -107.0(4) ?
C1A N4A C36A N27A . . . . 80.4(4) ?