#------------------------------------------------------------------------------
#$Date: 2024-03-05 22:46:18 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300730.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_2300730
loop_
_publ_author_name
'Kleemiss, Florian'
'Peyerimhoff, Norbert'
'Bodensteiner, Michael'
_publ_section_title
;
Refinement of X-ray and electron diffraction crystal structures using
analytical Fourier transforms of Slater-type atomic wavefunctions in
Olex2.
;
_journal_issue 'Pt 1'
_journal_name_full 'Journal of applied crystallography'
_journal_page_first 161
_journal_page_last 174
_journal_paper_doi 10.1107/S1600576723010981
_journal_volume 57
_journal_year 2024
_chemical_absolute_configuration unk
_chemical_formula_moiety 'C8 H11 F2 N3 O'
_chemical_formula_sum 'C8 H11 F2 N3 O'
_chemical_formula_weight 203.193
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_Hall 'P 2c -2n'
_space_group_name_H-M_alt 'P n a 21'
_symmetry_Int_Tables_number 33
_audit_creation_date 2023-01-23
_audit_creation_method
;
Olex2 1.5-dev
(compiled Jan 23 2023 09:41:20, GUI svn.r6410)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.0815(4)
_cell_length_b 24.6147(6)
_cell_length_c 5.0146(1)
_cell_measurement_temperature 120.15
_cell_volume 1861.55(8)
_computing_molecular_graphics 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature 120.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0776
_diffrn_reflns_av_unetI/netI 0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -34
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 24767
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full 25.2417
_diffrn_reflns_theta_max 30.51
_diffrn_reflns_theta_min 1.58
_exptl_absorpt_coefficient_mu 0.126
_exptl_crystal_density_diffrn 1.450
_exptl_crystal_F_000 848.756
_exptl_crystal_size_max 0.52
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.3831
_refine_diff_density_min -0.2538
_refine_diff_density_rms 0.0610
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack 0.3(4)
_refine_ls_d_res_high 0.6999
_refine_ls_d_res_low 12.8597
_refine_ls_goodness_of_fit_ref 0.9488
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 34
_refine_ls_number_parameters 255
_refine_ls_number_reflns 5668
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 0.9488
_refine_ls_R_factor_all 0.0541
_refine_ls_R_factor_gt 0.0396
_refine_ls_shift/su_max -0.0003
_refine_ls_shift/su_mean 0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0951
_refine_ls_wR_factor_ref 0.1019
_reflns_Friedel_coverage 0.994
_reflns_limit_h_max 21
_reflns_limit_h_min -21
_reflns_limit_k_max 35
_reflns_limit_k_min -34
_reflns_limit_l_max 7
_reflns_limit_l_min -7
_reflns_number_gt 4491
_reflns_number_total 5668
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL S094 IN PNA2(1)
CELL 0.71073 15.0815 24.6147 5.0146 90 90 90
ZERR 8 0.0004 0.0006 0.0001 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SFAC C H N O F
UNIT 64 88 24 8 16
EQIV $1 1.5-X,-0.5+Y,-0.5+Z
L.S. 4
PLAN 10
SIZE 0.52 0.08 0.04
TEMP -153
HTAB N13 O21
HTAB N23 O11_$1
CONF
BOND $H
FMAP 2.0
ACTA
MORE -1
WGHT 0.056942 0
FVAR 0.31952
REM
REM
REM
F11 5 0.90150 0.97034 0.45943 11.00000 0.02628 0.01805 0.02883 =
-0.00683 0.00381 -0.00401
F12 5 0.84148 1.10602 1.09736 11.00000 0.02136 0.01948 0.03216 =
-0.00733 0.00842 -0.00067
F21 5 0.71698 0.70931 0.31111 11.00000 0.02496 0.02505 0.03315 =
-0.01220 0.00310 -0.00644
F22 5 0.67618 0.83039 1.03092 11.00000 0.02069 0.02346 0.02952 =
-0.00845 0.00434 -0.00230
O11 4 0.98102 1.16041 0.88940 11.00000 0.01620 0.01507 0.03195 =
-0.00243 -0.00047 -0.00009
O21 4 0.83379 0.87576 0.88274 11.00000 0.01799 0.01781 0.03374 =
-0.00523 -0.00199 -0.00177
N11 3 0.99942 1.09494 0.57323 11.00000 0.01804 0.01559 0.02318 =
0.00145 0.00142 -0.00159
AFIX 43
H11 2 1.04202 1.11445 0.50110 11.00000 -1.20000
AFIX 0
N12 3 0.98188 1.04596 0.46253 11.00000 0.02139 0.01661 0.02198 =
-0.00032 0.00232 0.00037
N13 3 0.80034 0.99921 0.87405 11.00000 0.02063 0.01518 0.03376 =
-0.00469 0.00852 -0.00409
AFIX 43
H13 2 0.79989 0.96651 0.80305 11.00000 -1.20000
AFIX 0
N21 3 0.84734 0.81410 0.54789 11.00000 0.01538 0.01819 0.03012 =
-0.00255 0.00138 -0.00318
AFIX 43
H21 2 0.89871 0.82875 0.50605 11.00000 -1.20000
AFIX 0
N22 3 0.81931 0.77171 0.39818 11.00000 0.01959 0.01939 0.02666 =
-0.00408 0.00055 -0.00081
N23 3 0.61204 0.73810 0.71731 11.00000 0.01780 0.01716 0.03144 =
-0.00432 0.00277 -0.00394
AFIX 43
H23 2 0.60652 0.70727 0.62999 11.00000 -1.20000
AFIX 0
C11 1 0.91886 1.01885 0.56849 11.00000 0.01974 0.01571 0.02125 =
-0.00072 -0.00066 -0.00051
C12 1 0.86363 1.03423 0.78957 11.00000 0.01475 0.01652 0.02266 =
-0.00064 0.00030 0.00023
C13 1 0.88391 1.08482 0.88577 11.00000 0.01492 0.01656 0.02391 =
-0.00000 0.00265 0.00153
C14 1 0.95639 1.11641 0.78725 11.00000 0.01332 0.01436 0.02292 =
0.00060 -0.00043 0.00245
C15 1 0.73314 1.01139 1.07268 11.00000 0.01949 0.01971 0.02995 =
-0.00265 0.00686 -0.00198
AFIX 23
H15a 2 0.76197 1.02254 1.24139 11.00000 -1.20000
H15b 2 0.69568 1.04184 1.01000 11.00000 -1.20000
AFIX 0
C16 1 0.67631 0.96203 1.12071 11.00000 0.03152 0.02176 0.03769 =
-0.00362 0.01298 -0.00810
AFIX 23
H16a 2 0.64980 0.95046 0.94927 11.00000 -1.20000
H16b 2 0.71445 0.93204 1.18523 11.00000 -1.20000
AFIX 0
C17 1 0.60280 0.97139 1.32048 11.00000 0.02937 0.02509 0.04424 =
0.00261 0.01407 -0.00238
AFIX 23
H17a 2 0.62897 0.98381 1.49097 11.00000 -1.20000
H17b 2 0.56342 1.00057 1.25390 11.00000 -1.20000
AFIX 0
C18 1 0.54827 0.92081 1.37069 11.00000 0.06315 0.03350 0.08325 =
-0.00369 0.04742 -0.01699
AFIX 137
H18a 2 0.52036 0.90910 1.20383 11.00000 -1.50000
H18b 2 0.58686 0.89182 1.43761 11.00000 -1.50000
H18c 2 0.50229 0.92875 1.50315 11.00000 -1.50000
AFIX 0
C21 1 0.74490 0.75080 0.46376 11.00000 0.01982 0.01684 0.02431 =
-0.00334 -0.00156 -0.00010
C22 1 0.68717 0.76680 0.67830 11.00000 0.01463 0.01515 0.02404 =
0.00103 -0.00174 0.00037
C23 1 0.72026 0.81000 0.81872 11.00000 0.01500 0.01639 0.02249 =
-0.00101 0.00099 0.00144
C24 1 0.80263 0.83595 0.75779 11.00000 0.01533 0.01544 0.02496 =
0.00040 -0.00325 0.00062
C25 1 0.53907 0.75398 0.89253 11.00000 0.01729 0.01968 0.02646 =
0.00321 0.00076 -0.00187
AFIX 23
H25a 2 0.49890 0.72256 0.91696 11.00000 -1.20000
H25b 2 0.56331 0.76380 1.06955 11.00000 -1.20000
AFIX 0
C26 1 0.48609 0.80174 0.78375 11.00000 0.01789 0.02412 0.02758 =
0.00704 0.00129 -0.00049
AFIX 23
H26a 2 0.52424 0.83447 0.78080 11.00000 -1.20000
H26b 2 0.46801 0.79378 0.59803 11.00000 -1.20000
AFIX 0
C27 1 0.40382 0.81340 0.95018 11.00000 0.01859 0.02426 0.03355 =
0.00725 0.00233 0.00093
AFIX 23
H27a 2 0.36497 0.78098 0.94847 11.00000 -1.20000
H27b 2 0.42191 0.82009 1.13709 11.00000 -1.20000
AFIX 0
C28 1 0.35141 0.86221 0.84941 11.00000 0.02459 0.03231 0.05087 =
0.01253 0.00264 0.00802
AFIX 137
H28a 2 0.33436 0.85621 0.66314 11.00000 -1.50000
H28b 2 0.29800 0.86686 0.95837 11.00000 -1.50000
H28c 2 0.38818 0.89493 0.86192 11.00000 -1.50000
AFIX 0
HKLF 4
END
Q1 1 0.888889 1.033333 0.666667 11 0.05 0.38
Q2 1 0.87037 1.088889 1 11 0.05 0.3
Q3 1 0.685185 0.788889 0.722222 11 0.05 0.27
Q4 1 0.759259 0.822222 0.777778 11 0.05 0.27
Q5 1 0.925926 1.1 0.833333 11 0.05 0.26
REM The information below was added by Olex2.
REM
REM R1 = 0.0396 for 4491 Fo > 4sig(Fo) and 0.0541 for all 5668 data
REM 255 parameters refined using 1 restraints
REM Highest difference peak 0.3831, deepest hole -0.2538
REM Mean Shift 0.0001, Max Shift -0.0003.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0541
REM R1_gt = 0.0396
REM wR_ref = 0.1019
REM GOOF = 0.9488
REM Shift_max = -0.0003
REM Shift_mean = 0.0001
REM Reflections_all = 5668
REM Reflections_gt = 4491
REM Parameters = 255
REM Hole = -0.2538
REM Peak = 0.3831
REM Flack = 0.3(4)
;
_cod_data_source_file ZP2_SFAC.cif
_cod_data_source_block ZP2
_cod_depositor_comments
'Adding full bibliography for 2300730--2300733.cif.'
_cod_original_sg_symbol_Hall ' P 2c -2n'
_cod_database_code 2300730
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C25(H25a,H25b), C26(H26a,
H26b), C27(H27a,H27b)
2.b Aromatic/amide H refined with riding coordinates:
N11(H11), N13(H13), N21(H21), N23(H23)
2.c Idealised Me refined as rotating group:
C18(H18a,H18b,H18c), C28(H28a,H28b,H28c)
;
_iucr_refine_fcf_details
;
data_ZP2
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_H-M_alt 'P n a 21'
_space_group_name_Hall ' P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_space_group_name_Hall ' P 2c -2n'
_symmetry_Int_Tables_number 33
_cell_length_a 15.0815(4)
_cell_length_b 24.6147(6)
_cell_length_c 5.0146(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1861.55(8)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
-21 -6 -1 36.515 36.607 11.326 84.885 o
-21 -5 -1 44.622 29.370 11.065 88.294 o
-21 -4 -1 47.647 55.496 12.059 73.280 o
-21 -3 -1 15.237 6.871 9.385 127.079 o
-21 -2 -1 9.622 5.299 9.311 129.518 o
-21 -1 -1 24.742 15.293 10.057 109.665 o
-20 -12 -1 18.332 0.882 10.932 93.806 o
-20 -11 -1 83.465 82.628 15.969 40.573 o
-20 -10 -1 20.672 16.230 11.885 79.029 o
-20 -9 -1 44.680 43.623 13.355 60.940 o
-20 -8 -2 88.578 66.950 14.969 45.850 o
-20 -8 -1 65.848 80.037 15.381 44.546 o
-20 -7 -2 108.681 152.857 26.190 15.309 o
-20 -7 -1 123.252 133.462 14.767 41.682 o
-20 -6 -2 103.660 123.885 17.339 33.095 o
-20 -6 -1 15.795 11.508 9.556 122.393 o
-20 -5 -2 5.828 12.209 11.381 86.773 o
-20 -5 -1 35.549 34.571 10.647 95.899 o
-20 -4 -2 116.853 130.273 17.632 31.391 o
-20 -4 -1 4.679 7.168 8.884 142.470 o
-20 -3 -2 116.939 127.757 15.041 41.183 o
-20 -3 -1 14.213 9.452 9.170 133.066 o
-20 -2 -2 133.290 144.942 15.351 37.948 o
-20 -2 -1 122.670 123.908 14.233 44.727 o
-20 -1 -2 4.871 3.764 9.329 129.245 o
-20 -1 -1 44.369 53.474 11.527 80.323 o
-20 0 -2 0.807 -2.108 12.531 71.691 o
-20 0 -1 121.843 144.089 20.974 22.785 o
-19 -15 -1 84.298 89.885 16.360 38.592 o
-19 -14 -1 118.257 118.899 24.937 16.869 o
-19 -13 -2 50.272 46.763 14.223 53.577 o
-19 -13 -1 18.830 40.773 12.886 66.906 o
-19 -12 -2 31.133 17.877 11.854 78.812 o
-19 -12 -1 118.078 123.816 16.933 33.763 o
-19 -11 -2 72.713 64.739 14.938 47.089 o
-19 -11 -1 52.683 40.945 13.030 63.428 o
-19 -10 -2 102.705 111.227 16.815 35.305 o
-19 -10 -1 120.653 153.363 23.820 18.055 o
-19 -9 -2 34.758 45.731 13.140 63.441 o
-19 -9 -1 47.462 37.874 12.564 68.557 o
-19 -8 -2 17.191 11.926 10.977 92.827 o
-19 -8 -1 9.513 5.291 8.916 141.241 o
-19 -7 -3 38.297 38.475 11.078 88.306 o
-19 -7 -2 48.017 69.786 14.211 53.135 o
-19 -7 -1 8.212 0.237 8.475 156.529 o
-19 -6 -3 39.023 29.176 11.296 85.449 o
-19 -6 -2 52.939 48.365 13.434 59.545 o
-19 -6 -1 69.234 67.816 11.705 73.900 o
-19 -5 -3 61.765 61.892 12.188 69.952 o
-19 -5 -2 8.983 7.184 8.854 143.193 o
-19 -5 -1 75.846 49.433 10.957 83.615 o
-19 -4 -3 66.090 56.912 11.991 71.853 o
-19 -4 -2 210.507 269.049 25.066 14.074 o
-19 -4 -1 3.997 1.890 7.926 179.077 o
-19 -3 -3 143.179 138.931 20.231 23.727 o
-19 -3 -2 41.593 35.407 10.725 93.737 o
-19 -3 -1 204.445 196.174 16.532 27.782 o
-19 -2 -3 11.687 1.137 9.009 138.347 o
-19 -2 -2 1.164 -1.895 8.598 152.279 o
-19 -2 -1 6.251 8.723 8.920 141.203 o
-19 -1 -3 9.912 4.946 9.130 134.683 o
-19 -1 -2 129.730 138.703 14.655 41.405 o
-19 -1 -1 120.750 114.791 15.587 38.996 o
-18 -18 -1 252.164 290.781 42.602 5.511 o
-18 -17 -1 58.206 50.954 14.171 53.379 o
-18 -16 -2 118.561 129.351 17.735 31.019 o
-18 -16 -1 4.905 -1.675 10.217 107.806 o
-18 -15 -2 126.907 164.446 19.805 24.727 o
-18 -15 -1 143.844 157.632 20.162 23.553 o
-18 -14 -2 25.422 27.069 13.095 64.820 o
-18 -14 -1 53.505 57.494 13.723 56.840 o
-18 -13 -2 16.763 17.562 11.901 78.956 o
-18 -13 -1 1.457 -3.337 9.739 118.675 o
-18 -12 -3 108.035 109.445 17.531 32.583 o
-18 -12 -2 89.154 93.417 16.975 35.766 o
-18 -12 -1 58.062 66.423 13.700 56.372 o
-18 -11 -3 31.450 29.681 10.413 100.945 o
-18 -11 -2 69.094 49.713 12.953 62.372 o
-18 -11 -1 60.387 77.893 20.599 25.670 o
-18 -10 -3 28.978 26.779 10.916 92.466 o
-18 -10 -2 41.219 32.878 12.250 72.697 o
-18 -10 -1 40.570 33.201 11.898 76.957 o
-18 -9 -3 31.375 19.588 10.349 102.769 o
-18 -9 -2 38.762 37.087 12.153 73.853 o
-18 -9 -1 48.378 38.993 10.132 102.993 o
-18 -8 -3 220.186 226.685 17.689 23.789 o
-18 -8 -2 37.862 29.616 11.849 77.966 o
-18 -8 -1 40.266 39.679 10.214 102.769 o
-18 -7 -3 43.839 33.952 10.582 95.969 o
-18 -7 -2 207.498 225.284 19.974 20.593 o
-18 -7 -1 8.531 12.781 8.478 155.914 o
-18 -6 -3 4.365 4.355 8.748 146.968 o
-18 -6 -2 20.911 20.684 9.496 122.926 o
-18 -6 -1 32.984 25.061 9.187 128.818 o
-18 -5 -3 137.336 137.294 14.485 41.547 o
-18 -5 -2 98.930 98.093 13.713 51.264 o
-18 -5 -1 46.645 50.133 10.245 100.188 o
-18 -4 -3 4.575 1.026 8.328 162.212 o
-18 -4 -2 120.900 129.200 20.456 24.052 o
-18 -4 -1 10.976 4.444 7.952 177.339 o
-18 -3 -3 15.000 10.466 9.136 133.938 o
-18 -3 -2 226.048 246.163 17.100 24.052 o
-18 -3 -1 22.194 20.644 8.867 140.469 o
-18 -2 -3 84.817 71.305 10.587 84.641 o
-18 -2 -2 71.633 81.630 12.023 69.162 o
-18 -2 -1 75.341 98.008 18.803 29.952 o
-18 -1 -3 5.616 3.721 7.691 190.038 o
-18 -1 -2 227.780 262.976 19.213 20.278 o
-18 -1 -1 30.232 12.257 8.603 148.272 o
-18 0 -3 145.322 152.900 21.782 20.643 o
-18 0 -2 1.760 3.082 12.203 75.594 o
-18 0 -1 74.871 67.309 15.857 41.942 o
-17 -21 -1 9.937 -4.777 14.375 54.440 o
-17 -20 -1 23.063 26.710 13.164 64.254 o
-17 -19 -2 177.592 192.059 23.921 16.552 o
-17 -19 -1 12.853 10.778 11.297 87.871 o
-17 -18 -2 1.641 2.090 8.919 141.488 o
-17 -18 -1 2.672 -3.480 9.811 116.946 o
-17 -17 -2 26.462 22.677 9.809 114.545 o
-17 -17 -1 47.799 54.573 13.463 59.440 o
-17 -16 -2 156.820 153.446 15.044 36.918 o
-17 -16 -1 25.161 26.297 12.053 76.385 o
-17 -15 -3 51.501 39.586 11.223 84.464 o
-17 -15 -2 0.967 -4.432 7.852 182.605 o
-17 -15 -1 479.565 512.969 29.622 6.789 o
-17 -14 -3 13.339 6.858 9.061 136.448 o
-17 -14 -2 44.561 39.831 10.161 103.062 o
-17 -14 -1 65.147 69.918 14.826 48.057 o
-17 -13 -3 76.540 88.669 13.305 56.833 o
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10 12 1 308.508 349.762 17.111 17.883 o
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13 6 3 76.070 85.770 10.957 80.157 o
13 6 4 24.195 19.454 8.586 149.330 o
13 6 5 94.325 104.725 13.335 53.910 o
13 7 0 196.836 192.603 9.013 54.900 o
13 7 1 507.392 530.005 23.136 8.070 o
13 7 2 19.901 23.427 6.367 268.161 o
13 7 3 64.799 75.546 10.343 92.169 o
13 7 4 34.803 38.916 9.811 112.024 o
13 7 5 2.085 2.400 8.185 167.991 o
13 8 0 44.392 43.242 5.679 292.203 o
13 8 1 283.846 279.554 12.321 27.430 o
13 8 2 157.313 147.945 10.233 61.921 o
13 8 3 92.009 99.081 11.203 72.921 o
13 8 4 101.376 114.591 12.877 55.704 o
13 8 5 7.609 6.590 8.862 143.022 o
13 9 0 0.447 -1.617 4.104 668.455 o
13 9 1 95.451 105.324 8.809 103.071 o
13 9 2 122.400 116.907 9.557 81.300 o
13 9 3 50.114 34.409 8.991 128.854 o
13 9 4 7.681 5.930 8.075 172.234 o
13 9 5 40.894 50.838 11.382 82.849 o
13 10 0 1499.050 1400.760 36.889 1.351 o
13 10 1 106.848 96.717 8.583 103.868 o
13 10 2 1004.160 1056.480 34.440 2.463 o
13 10 3 24.525 27.323 8.694 144.919 o
13 10 4 66.316 65.222 11.188 80.822 o
13 10 5 2.954 1.902 8.646 150.534 o
13 11 0 1.391 -1.342 4.364 590.945 o
13 11 1 69.354 58.869 7.531 159.033 o
13 11 2 260.038 283.331 18.294 19.847 o
13 11 3 67.804 67.828 10.580 88.751 o
13 11 4 94.321 106.492 12.904 56.887 o
13 11 5 18.500 14.327 9.326 128.049 o
13 12 0 15.108 15.691 5.246 398.022 o
13 12 1 2.088 -0.320 5.073 437.287 o
13 12 2 3.187 5.124 7.070 225.009 o
13 12 3 42.094 37.735 9.226 124.430 o
13 12 4 17.383 14.203 8.715 146.542 o
13 12 5 2.685 1.489 9.051 137.376 o
13 13 0 421.405 401.658 13.881 14.997 o
13 13 1 490.523 468.666 13.432 12.007 o
13 13 2 62.112 60.826 9.888 102.246 o
13 13 3 12.348 11.649 8.158 167.968 o
13 13 4 41.724 31.021 9.939 108.755 o
13 13 5 178.909 195.325 17.465 27.110 o
13 14 0 64.135 53.073 6.626 201.945 o
13 14 1 393.518 373.094 15.762 15.351 o
13 14 2 41.916 35.542 8.974 131.417 o
13 14 3 23.373 28.706 8.924 137.823 o
13 14 4 120.949 134.488 14.328 43.920 o
13 15 0 203.029 192.926 10.103 48.665 o
13 15 1 19.361 10.182 6.187 287.612 o
13 15 2 112.982 99.141 11.439 66.640 o
13 15 3 50.914 47.114 10.264 99.322 o
13 15 4 159.959 165.473 15.511 34.587 o
13 16 0 27.979 28.884 6.063 286.027 o
13 16 1 194.488 198.324 11.819 42.649 o
13 16 2 39.937 36.766 9.132 127.486 o
13 16 3 162.298 174.429 14.932 36.002 o
13 16 4 11.956 4.351 8.837 143.627 o
13 17 0 38.516 29.967 6.210 263.685 o
13 17 1 123.621 114.521 9.991 76.599 o
13 17 2 66.860 68.176 10.516 89.864 o
13 17 3 54.982 65.386 11.268 81.555 o
13 17 4 64.411 61.954 11.961 72.082 o
13 18 0 12.291 8.612 5.976 311.726 o
13 18 1 57.213 49.633 8.269 144.185 o
13 18 2 78.801 64.618 10.650 85.789 o
13 18 3 11.922 5.487 8.115 170.129 o
13 18 4 57.967 64.553 12.514 66.877 o
13 19 0 2.579 0.042 5.637 354.126 o
13 19 1 81.934 81.840 9.683 97.463 o
13 19 2 1.518 1.614 7.721 188.834 o
13 19 3 13.264 8.409 8.760 145.854 o
13 19 4 5.441 7.273 9.422 126.653 o
13 20 0 10.434 5.812 7.551 196.544 o
13 20 1 6.101 2.037 6.287 284.262 o
13 20 2 15.541 14.290 8.731 146.257 o
13 20 3 98.954 117.870 13.933 48.935 o
13 20 4 44.712 30.157 10.948 90.055 o
13 21 0 1.157 0.823 7.394 205.895 o
13 21 1 147.535 160.448 12.088 50.966 o
13 21 2 162.359 186.601 15.318 34.234 o
13 21 3 125.224 146.865 15.050 39.728 o
13 22 0 894.179 974.343 45.156 2.351 o
13 22 1 21.237 18.396 8.772 143.790 o
13 22 2 20.564 15.215 9.218 130.724 o
13 22 3 23.262 37.478 11.150 88.731 o
13 23 0 30.279 30.512 9.435 122.349 o
13 23 1 29.708 27.029 9.682 116.727 o
13 23 2 40.066 41.879 10.781 92.581 o
13 23 3 16.753 15.435 10.125 108.887 o
13 24 0 11.255 7.880 8.418 158.128 o
13 24 1 48.987 36.134 10.310 99.824 o
13 24 2 8.641 -0.886 8.453 157.314 o
13 25 0 184.753 164.259 15.059 34.174 o
13 25 1 43.430 49.268 10.857 90.387 o
13 25 2 36.945 36.145 12.752 67.414 o
13 26 0 88.184 93.096 12.785 59.368 o
13 26 1 222.090 262.346 18.131 22.135 o
13 26 2 45.090 41.640 13.149 62.838 o
13 27 0 7.984 1.686 8.905 141.754 o
13 27 1 134.615 143.575 30.170 11.586 o
13 28 0 184.332 210.327 17.184 27.057 o
14 0 0 561.838 590.794 49.513 3.207 o
14 0 1 138.869 154.418 12.566 49.990 o
14 0 2 288.331 271.984 16.841 20.728 o
14 0 3 112.001 118.182 13.514 50.078 o
14 0 4 755.663 880.038 38.828 3.155 o
14 0 5 54.203 59.373 17.624 35.096 o
14 1 0 34.603 26.274 5.714 313.311 o
14 1 1 5.083 -4.345 5.096 432.796 o
14 1 2 17.226 11.512 5.642 345.446 o
14 1 3 180.612 179.628 10.946 49.988 o
14 1 4 7.581 8.948 7.301 210.352 o
14 1 5 22.216 17.814 10.049 109.956 o
14 2 0 137.287 138.142 9.880 70.813 o
14 2 1 1086.210 1077.290 21.146 2.648 o
14 2 2 85.650 106.850 8.529 111.879 o
14 2 3 81.308 85.828 8.601 117.014 o
14 2 4 130.921 145.758 12.238 53.703 o
14 2 5 46.603 56.830 12.284 70.801 o
14 3 0 23.134 28.108 5.014 414.854 o
14 3 1 282.495 249.601 11.944 29.492 o
14 3 2 442.641 438.232 15.726 12.816 o
14 3 3 72.625 72.877 8.271 131.591 o
14 3 4 15.560 17.100 7.685 187.962 o
14 3 5 92.469 123.519 20.548 24.659 o
14 4 0 238.411 212.329 9.371 43.481 o
14 4 1 721.909 705.465 19.714 5.484 o
14 4 2 50.123 51.518 7.823 161.982 o
14 4 3 36.757 35.803 7.689 177.486 o
14 4 4 312.393 359.233 18.780 16.047 o
14 4 5 120.501 152.065 18.409 28.532 o
14 5 0 76.507 68.489 6.343 194.401 o
14 5 1 527.281 507.840 22.937 8.009 o
14 5 2 98.166 89.106 9.202 98.722 o
14 5 3 230.953 250.193 15.709 26.213 o
14 5 4 9.821 12.862 8.566 152.643 o
14 5 5 5.501 5.736 10.856 95.443 o
14 6 0 297.242 266.011 11.243 28.633 o
14 6 1 105.932 105.592 9.035 95.446 o
14 6 2 465.031 447.624 15.665 12.116 o
14 6 3 460.281 511.479 20.314 9.776 o
14 6 4 48.441 51.282 10.561 94.254 o
14 6 5 11.246 16.899 11.959 78.404 o
14 7 0 76.066 56.001 6.240 206.399 o
14 7 1 338.181 334.015 13.646 20.321 o
14 7 2 463.385 460.795 20.396 10.145 o
14 7 3 69.434 72.394 10.646 86.993 o
14 7 4 26.270 19.180 8.949 137.395 o
14 7 5 23.383 23.201 10.267 105.033 o
14 8 0 435.492 413.401 17.179 12.657 o
14 8 1 53.763 58.094 7.749 160.981 o
14 8 2 218.252 246.771 12.735 34.075 o
14 8 3 33.532 40.945 9.480 119.671 o
14 8 4 12.654 17.732 8.661 148.764 o
14 8 5 13.669 12.597 9.806 116.376 o
14 9 0 7.945 1.809 4.488 555.894 o
14 9 1 130.359 121.801 9.540 78.325 o
14 9 2 73.638 73.771 8.648 121.841 o
14 9 3 102.958 113.803 12.421 58.910 o
14 9 4 7.552 9.869 8.403 158.921 o
14 9 5 49.752 52.709 11.954 74.433 o
14 10 0 1089.260 1036.740 23.230 2.640 o
14 10 1 47.050 40.755 7.294 188.410 o
14 10 2 24.546 31.951 8.600 147.500 o
14 10 3 82.206 91.396 11.634 70.830 o
14 10 4 14.134 16.786 9.138 133.630 o
14 10 5 195.458 241.911 18.592 22.977 o
14 11 0 190.331 185.106 9.663 53.942 o
14 11 1 24.997 28.641 6.730 236.864 o
14 11 2 224.970 215.423 14.555 30.316 o
14 11 3 83.761 70.273 11.220 76.972 o
14 11 4 92.220 97.179 12.979 57.138 o
14 12 0 295.498 262.443 12.497 26.895 o
14 12 1 36.994 33.978 6.974 213.053 o
14 12 2 118.949 130.653 14.183 45.011 o
14 12 3 137.521 137.760 13.530 46.051 o
14 12 4 12.466 10.228 9.053 136.614 o
14 13 0 50.898 45.443 6.624 217.793 o
14 13 1 26.464 19.684 6.444 259.270 o
14 13 2 45.423 48.368 9.717 111.026 o
14 13 3 10.526 12.003 8.294 162.701 o
14 13 4 30.529 38.209 10.761 94.330 o
14 14 0 491.535 486.905 19.588 9.687 o
14 14 1 45.807 49.202 7.699 169.479 o
14 14 2 98.665 97.890 11.558 68.235 o
14 14 3 28.853 12.777 8.748 143.751 o
14 14 4 27.090 25.501 10.009 109.865 o
14 15 0 13.796 12.751 5.556 357.827 o
14 15 1 251.912 251.525 15.278 25.645 o
14 15 2 38.188 32.027 9.230 125.893 o
14 15 3 11.499 4.797 8.386 159.452 o
14 15 4 7.206 14.451 9.608 121.540 o
14 16 0 14.618 8.103 5.636 348.911 o
14 16 1 37.241 43.135 9.260 124.069 o
14 16 2 6.618 4.602 8.152 169.099 o
14 16 3 42.308 46.866 10.616 94.662 o
14 16 4 16.151 8.653 9.606 121.203 o
14 17 0 876.361 893.104 24.567 3.602 o
14 17 1 19.761 17.870 8.327 159.614 o
14 17 2 100.943 90.631 11.896 65.323 o
14 17 3 77.854 81.494 12.358 65.077 o
14 17 4 16.062 18.328 10.214 106.966 o
14 18 0 11.213 10.350 6.380 273.925 o
14 18 1 103.200 95.417 11.748 65.892 o
14 18 2 39.238 32.673 9.560 117.460 o
14 18 3 3.527 0.850 8.448 157.677 o
14 18 4 178.617 190.546 17.281 27.677 o
14 19 0 11.177 6.105 6.450 268.726 o
14 19 1 21.084 15.542 8.499 153.303 o
14 19 2 29.617 30.229 9.900 111.581 o
14 19 3 66.358 81.254 12.635 63.909 o
14 20 0 284.495 312.907 20.534 16.040 o
14 20 1 31.536 24.490 9.169 129.641 o
14 20 2 26.027 24.082 9.515 121.535 o
14 20 3 71.376 76.815 12.672 63.266 o
14 21 0 380.242 454.373 23.921 10.198 o
14 21 1 38.144 41.703 11.884 76.975 o
14 21 2 58.509 79.253 12.365 67.499 o
14 21 3 184.046 215.956 17.517 26.197 o
14 22 0 61.370 61.417 13.121 61.053 o
14 22 1 133.554 162.831 17.443 30.356 o
14 22 2 39.980 57.589 11.491 81.072 o
14 22 3 68.706 72.106 12.776 62.880 o
14 23 0 22.638 13.532 10.462 101.690 o
14 23 1 30.289 32.325 12.219 73.862 o
14 23 2 42.353 37.746 10.763 92.853 o
14 24 0 98.780 105.583 15.501 41.178 o
14 24 1 46.462 47.800 13.150 62.523 o
14 24 2 97.592 95.224 15.774 40.322 o
14 25 0 48.391 48.045 13.203 61.895 o
14 25 1 79.316 76.916 14.743 47.429 o
14 26 0 64.631 47.401 13.649 56.985 o
14 26 1 32.925 14.704 11.845 78.916 o
15 1 0 120.769 117.721 11.341 64.285 o
15 1 1 157.043 161.122 10.769 57.047 o
15 1 2 65.586 67.361 7.790 150.317 o
15 1 3 83.570 77.601 8.726 115.195 o
15 1 4 210.971 236.172 17.212 24.891 o
15 1 5 5.123 -1.330 9.183 133.424 o
15 2 0 475.209 528.348 32.376 6.132 o
15 2 1 286.245 282.806 13.027 25.983 o
15 2 2 29.743 19.825 6.950 222.586 o
15 2 3 194.127 216.142 12.104 40.480 o
15 2 4 24.614 30.227 8.534 149.886 o
15 2 5 4.988 1.087 9.490 124.925 o
15 3 0 118.470 141.463 11.968 57.783 o
15 3 1 20.779 15.920 6.356 270.706 o
15 3 2 72.356 91.348 9.420 103.454 o
15 3 3 137.462 165.857 12.026 52.451 o
15 3 4 306.016 347.431 19.061 16.198 o
15 3 5 49.592 56.500 14.442 51.803 o
15 4 0 81.756 72.507 9.788 97.150 o
15 4 1 193.795 190.924 11.363 45.087 o
15 4 2 261.903 262.869 13.834 27.170 o
15 4 3 17.256 10.998 7.950 176.058 o
15 4 4 7.361 3.029 8.041 173.813 o
15 4 5 50.226 79.056 15.544 44.455 o
15 5 0 568.164 536.773 24.979 6.896 o
15 5 1 532.294 491.011 15.887 10.014 o
15 5 2 77.705 78.981 9.148 108.792 o
15 5 3 398.871 424.668 19.409 12.303 o
15 5 4 60.370 65.073 11.543 77.273 o
15 5 5 18.639 8.068 11.103 90.774 o
15 6 0 297.998 311.872 15.900 20.478 o
15 6 1 75.336 82.854 8.803 115.897 o
15 6 2 84.608 81.586 9.407 101.282 o
15 6 3 366.751 378.400 18.781 14.104 o
15 6 4 6.008 10.011 8.563 153.177 o
15 7 0 31.654 23.547 7.954 170.624 o
15 7 1 37.308 39.900 7.399 189.303 o
15 7 2 29.326 24.509 7.107 212.407 o
15 7 3 92.834 102.863 12.246 62.559 o
15 7 4 6.472 -2.424 7.888 180.763 o
15 8 0 146.195 177.481 13.075 44.941 o
15 8 1 15.028 24.404 6.829 235.965 o
15 8 2 67.478 55.945 8.421 133.935 o
15 8 3 130.786 132.395 13.259 48.583 o
15 8 4 1.280 -2.844 7.973 177.094 o
15 9 0 199.903 221.525 15.583 29.476 o
15 9 1 200.084 197.653 11.825 41.914 o
15 9 2 67.089 66.317 10.155 95.716 o
15 9 3 42.054 35.338 9.560 116.607 o
15 9 4 37.781 28.736 9.970 108.962 o
15 10 0 241.691 235.874 14.541 28.299 o
15 10 1 218.245 211.480 12.116 37.768 o
15 10 2 4.000 2.800 7.270 212.798 o
15 10 3 29.524 28.324 9.434 122.684 o
15 10 4 105.637 122.298 14.211 46.512 o
15 11 0 442.631 436.124 18.395 11.637 o
15 11 1 41.298 30.665 7.215 198.601 o
15 11 2 89.269 82.483 11.161 75.490 o
15 11 3 15.540 19.544 8.918 139.915 o
15 11 4 9.437 7.611 9.026 137.760 o
15 12 0 85.604 105.075 21.407 23.174 o
15 12 1 147.146 147.592 10.847 59.880 o
15 12 2 196.296 213.256 15.240 30.885 o
15 12 3 65.680 66.832 11.430 77.750 o
15 12 4 16.211 17.267 9.927 113.207 o
15 13 0 151.805 154.845 12.765 47.167 o
15 13 1 141.948 121.104 10.251 68.567 o
15 13 2 46.700 36.554 14.110 54.871 o
15 13 3 6.752 4.649 8.362 160.714 o
15 13 4 18.726 14.703 9.870 114.419 o
15 14 0 196.565 190.795 13.721 36.187 o
15 14 1 136.816 140.447 12.605 51.016 o
15 14 2 28.696 26.205 9.142 130.747 o
15 14 3 22.619 28.389 9.836 114.058 o
15 14 4 52.030 68.462 12.759 64.873 o
15 15 0 24.276 19.187 7.966 172.881 o
15 15 1 26.325 22.965 8.512 151.079 o
15 15 2 62.977 50.693 10.405 94.194 o
15 15 3 62.826 44.285 10.990 85.812 o
15 15 4 137.295 171.626 16.416 32.991 o
15 16 0 35.611 32.965 9.076 130.456 o
15 16 1 135.190 125.144 12.474 53.112 o
15 16 2 176.190 190.612 15.821 31.576 o
15 16 3 91.093 94.056 13.036 57.019 o
15 17 0 26.244 32.145 15.256 47.836 o
15 17 1 5.961 -0.453 7.511 199.384 o
15 17 2 141.013 145.959 14.332 41.479 o
15 17 3 15.365 21.760 9.962 112.300 o
15 18 0 170.742 193.793 27.623 12.995 o
15 18 1 38.244 28.386 9.253 125.661 o
15 18 2 83.669 97.657 16.980 35.897 o
15 18 3 25.340 33.048 10.671 96.719 o
15 19 0 21.056 29.756 15.012 49.541 o
15 19 1 81.928 84.956 11.672 71.009 o
15 19 2 5.497 5.512 8.504 155.467 o
15 19 3 3.757 2.374 9.000 138.905 o
15 20 0 143.868 144.969 31.001 10.945 o
15 20 1 165.957 165.524 17.191 29.264 o
15 20 2 14.672 11.832 9.328 128.473 o
15 20 3 59.286 76.738 12.884 62.627 o
15 21 0 46.539 52.815 17.800 34.692 o
15 21 1 34.765 32.048 12.104 74.940 o
15 21 2 141.399 146.732 14.938 38.873 o
15 22 0 4.100 12.219 14.798 51.373 o
15 22 1 28.806 38.855 12.398 71.679 o
15 22 2 9.646 8.390 9.052 136.914 o
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15 23 1 79.403 75.573 14.903 46.541 o
15 23 2 35.852 33.404 12.527 69.963 o
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16 0 1 244.720 262.709 21.853 16.522 o
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16 0 3 101.140 107.936 14.145 47.954 o
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16 1 1 26.421 24.109 8.217 161.632 o
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16 2 3 0.593 3.849 6.682 252.107 o
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16 3 1 324.181 320.621 13.973 21.101 o
16 3 2 12.624 8.571 6.727 246.534 o
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16 8 1 3.155 -2.936 5.579 361.569 o
16 8 2 13.452 13.701 8.109 169.660 o
16 8 3 105.393 119.143 13.474 50.991 o
16 8 4 42.824 51.859 11.601 79.623 o
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16 9 1 97.949 74.708 10.367 84.094 o
16 9 2 61.712 68.853 10.779 86.921 o
16 9 3 51.808 50.872 10.848 89.152 o
16 9 4 39.958 32.106 10.925 90.874 o
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16 10 1 65.094 57.486 8.513 132.186 o
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16 11 1 168.291 170.817 11.743 48.809 o
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16 12 2 48.312 45.097 10.205 101.076 o
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16 13 4 29.506 22.442 11.763 79.982 o
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16 18 1 78.374 68.236 13.720 54.523 o
16 18 2 41.053 29.168 10.216 103.445 o
16 18 3 24.545 22.212 10.467 101.058 o
16 19 0 100.357 108.834 21.121 23.422 o
16 19 1 125.522 162.081 29.924 11.764 o
16 19 2 15.145 13.335 9.568 122.049 o
16 20 0 0.008 -8.666 12.900 67.646 o
16 20 1 62.007 61.904 18.008 33.431 o
16 20 2 28.442 30.399 10.769 94.819 o
16 21 0 0.140 -0.744 14.335 54.783 o
16 21 1 32.741 23.640 16.063 43.152 o
16 21 2 76.047 89.488 13.445 55.786 o
16 22 0 124.375 168.112 24.897 16.495 o
16 22 1 2.658 -1.073 13.800 59.107 o
16 23 0 98.453 98.443 21.505 22.793 o
16 23 1 69.390 71.201 32.127 10.741 o
17 1 0 214.956 213.796 14.852 30.436 o
17 1 1 62.601 61.280 10.266 95.465 o
17 1 2 80.744 77.450 9.869 95.435 o
17 1 3 51.307 61.139 9.621 110.129 o
17 1 4 20.193 10.893 11.226 88.662 o
17 2 0 23.744 19.605 8.320 158.910 o
17 2 1 43.258 51.261 9.806 109.291 o
17 2 2 189.066 209.054 13.372 37.150 o
17 2 3 7.743 12.774 8.565 152.868 o
17 2 4 11.305 5.976 11.156 90.241 o
17 3 0 86.902 95.339 11.521 70.879 o
17 3 1 195.080 199.191 14.646 33.146 o
17 3 2 35.840 34.055 8.186 158.471 o
17 3 3 289.306 323.534 18.781 17.428 o
17 3 4 81.041 69.299 14.715 47.738 o
17 4 0 65.195 65.567 10.504 90.662 o
17 4 1 10.961 7.166 7.568 195.519 o
17 4 2 14.160 12.309 7.319 207.832 o
17 4 3 38.397 46.949 10.750 92.981 o
17 4 4 54.339 55.860 14.034 54.457 o
17 5 0 658.186 667.740 22.793 5.810 o
17 5 1 88.241 85.041 11.365 73.196 o
17 5 2 55.311 58.826 9.203 118.457 o
17 5 3 31.653 40.921 10.303 102.271 o
17 5 4 190.884 224.938 23.256 16.716 o
17 6 0 250.372 259.567 18.931 19.867 o
17 6 1 27.471 33.781 9.341 124.961 o
17 6 2 0.857 -3.001 6.467 269.175 o
17 6 3 32.750 36.096 10.646 96.163 o
17 6 4 209.373 225.375 17.900 23.958 o
17 7 0 245.105 242.465 15.842 25.334 o
17 7 1 162.014 147.097 13.569 42.628 o
17 7 2 30.353 41.115 9.953 109.511 o
17 7 3 99.908 116.740 13.640 50.676 o
17 7 4 14.985 12.030 9.821 115.949 o
17 8 0 809.471 812.316 49.129 2.478 o
17 8 1 83.157 76.962 11.194 76.774 o
17 8 2 40.706 37.700 9.818 110.895 o
17 8 3 258.953 288.992 18.614 19.374 o
17 8 4 9.063 8.163 9.513 124.043 o
17 9 0 159.221 167.068 13.911 40.429 o
17 9 1 304.659 282.363 16.639 19.984 o
17 9 2 36.674 36.895 9.727 113.724 o
17 9 3 188.503 232.291 17.275 26.049 o
17 9 4 10.664 15.081 10.171 108.330 o
17 10 0 0.942 -1.860 7.395 205.874 o
17 10 1 92.500 82.507 11.409 72.186 o
17 10 2 69.646 74.690 12.936 61.236 o
17 10 3 13.884 16.644 9.508 123.546 o
17 11 0 60.252 56.715 10.017 100.819 o
17 11 1 73.171 53.174 10.232 94.569 o
17 11 2 9.945 6.763 8.514 154.748 o
17 11 3 127.335 147.297 19.241 26.275 o
17 12 0 136.726 133.757 16.668 33.348 o
17 12 1 91.989 111.411 15.386 41.980 o
17 12 2 72.395 85.551 14.055 51.962 o
17 12 3 12.279 6.993 9.130 134.459 o
17 13 0 41.106 51.320 10.343 99.266 o
17 13 1 269.404 284.881 21.043 16.381 o
17 13 2 2.846 5.800 8.908 141.768 o
17 13 3 76.298 56.859 11.989 70.563 o
17 14 0 52.419 45.169 10.043 103.298 o
17 14 1 64.881 57.231 13.346 59.028 o
17 14 2 44.784 35.087 10.261 101.513 o
17 14 3 13.261 7.624 9.446 125.573 o
17 15 0 31.011 31.875 11.326 85.643 o
17 15 1 478.749 525.279 44.321 4.084 o
17 15 2 0.981 -1.494 8.543 154.242 o
17 15 3 51.054 45.664 11.726 77.444 o
17 16 0 109.681 121.463 15.629 39.348 o
17 16 1 25.179 24.991 11.952 77.691 o
17 16 2 158.004 172.725 15.795 33.551 o
17 17 0 7.609 0.933 13.827 58.855 o
17 17 1 47.478 58.815 13.573 58.401 o
17 17 2 26.405 27.012 10.482 100.356 o
17 18 0 6.941 16.494 15.166 48.872 o
17 18 1 2.734 -11.758 12.257 74.923 o
17 18 2 1.659 -5.131 10.151 109.245 o
17 19 0 153.104 185.931 25.331 15.444 o
17 19 1 12.671 23.321 15.537 46.467 o
17 19 2 177.869 191.860 20.098 21.990 o
17 20 0 135.753 172.095 48.338 4.676 o
17 20 1 22.875 35.567 28.160 14.153 o
17 21 0 127.106 135.092 23.679 18.296 o
17 21 1 9.803 -5.902 13.573 61.061 o
18 0 0 68.543 56.383 14.853 48.086 o
18 0 1 74.515 55.576 16.994 37.045 o
18 0 2 1.750 9.854 12.131 76.464 o
18 0 3 145.294 159.651 21.531 20.979 o
18 1 0 51.721 40.935 9.828 108.151 o
18 1 1 30.263 25.193 8.943 136.257 o
18 1 2 228.344 254.312 17.168 23.607 o
18 1 3 5.637 0.792 8.432 158.205 o
18 2 0 17.358 16.520 8.585 150.794 o
18 2 1 74.814 68.757 11.205 78.867 o
18 2 2 71.514 87.492 12.141 67.591 o
18 2 3 84.658 77.642 12.409 63.981 o
18 3 0 30.778 36.327 9.595 117.853 o
18 3 1 21.986 17.360 8.938 138.555 o
18 3 2 226.293 244.900 16.874 24.472 o
18 3 3 14.770 18.655 9.400 126.204 o
18 4 0 250.029 263.246 16.828 22.831 o
18 4 1 10.726 7.764 8.196 166.827 o
18 4 2 120.533 129.736 13.768 47.083 o
18 4 3 4.700 0.961 8.553 153.797 o
18 5 0 41.026 38.621 9.826 110.587 o
18 5 1 46.956 48.875 10.286 99.487 o
18 5 2 99.005 94.571 12.497 60.196 o
18 5 3 137.395 145.226 14.832 39.703 o
18 6 0 190.628 191.509 15.368 31.767 o
18 6 1 32.816 36.520 9.863 111.410 o
18 6 2 20.951 17.140 10.893 93.883 o
18 6 3 4.252 1.980 8.555 153.727 o
18 7 0 678.561 653.560 23.663 5.583 o
18 7 1 8.649 0.801 7.701 189.456 o
18 7 2 206.768 240.834 20.332 19.831 o
18 7 3 44.126 43.850 11.243 84.839 o
18 8 0 20.369 19.765 9.086 134.226 o
18 8 1 40.246 43.200 10.165 103.439 o
18 8 2 37.936 53.300 13.096 63.419 o
18 8 3 219.775 263.172 18.684 21.361 o
18 9 0 25.286 29.062 9.469 122.443 o
18 9 1 48.270 30.398 9.643 113.958 o
18 9 2 38.461 41.053 12.562 69.136 o
18 9 3 31.624 28.332 10.441 100.487 o
18 10 0 402.168 412.780 19.835 12.142 o
18 10 1 40.695 21.121 9.266 125.579 o
18 10 2 41.203 55.419 13.729 57.630 o
18 10 3 29.287 22.983 10.510 99.742 o
18 11 0 253.763 262.343 21.061 17.132 o
18 11 1 60.878 45.203 12.783 64.909 o
18 11 2 69.335 62.972 14.227 51.864 o
18 11 3 31.213 32.125 11.003 90.572 o
18 12 0 46.818 43.246 10.374 98.422 o
18 12 1 58.531 64.258 13.975 54.349 o
18 12 2 89.197 115.134 16.304 37.920 o
18 12 3 108.646 134.837 15.266 40.536 o
18 13 0 65.905 57.696 11.281 80.296 o
18 13 1 1.451 -4.941 9.799 117.227 o
18 13 2 16.853 18.485 11.811 80.138 o
18 14 0 5.172 8.917 10.431 103.342 o
18 14 1 53.868 68.169 14.071 53.825 o
18 14 2 25.644 13.007 11.446 84.959 o
18 15 0 14.207 -1.135 9.831 116.125 o
18 15 1 144.232 177.486 37.470 7.595 o
18 15 2 126.880 148.112 19.413 25.876 o
18 16 0 0.106 -6.122 12.744 69.315 o
18 16 1 4.834 -0.516 10.510 101.874 o
18 16 2 118.145 130.045 17.770 30.915 o
18 17 0 20.023 4.870 15.082 49.335 o
18 17 1 58.194 57.907 28.503 13.672 o
18 18 0 31.257 43.733 28.846 13.463 o
18 18 1 251.047 263.736 29.044 10.672 o
18 19 0 54.344 70.389 28.846 13.344 o
19 1 0 57.088 40.736 10.192 100.050 o
19 1 1 121.317 111.535 15.184 40.826 o
19 1 2 130.037 155.945 15.201 38.364 o
19 1 3 9.824 14.515 14.066 56.778 o
19 2 0 0.106 -0.522 7.767 186.590 o
19 2 1 6.212 3.770 8.409 159.003 o
19 2 2 1.129 -2.365 8.479 156.568 o
19 2 3 11.597 5.978 9.270 130.525 o
19 3 0 80.791 64.687 11.407 75.779 o
19 3 1 204.664 202.161 15.969 28.887 o
19 3 2 41.687 32.107 10.342 100.730 o
19 3 3 143.442 164.298 15.685 35.251 o
19 4 0 0.343 -7.526 7.473 201.586 o
19 4 1 4.072 -2.796 8.163 168.893 o
19 4 2 209.458 236.563 17.423 24.561 o
19 4 3 66.020 55.480 12.009 71.754 o
19 5 0 41.916 37.411 10.071 105.493 o
19 5 1 76.218 65.108 11.694 73.198 o
19 5 2 8.882 -5.628 9.541 123.501 o
19 5 3 61.709 57.524 14.137 53.185 o
19 6 0 183.510 187.348 15.743 31.396 o
19 6 1 69.963 78.196 12.190 67.921 o
19 6 2 52.713 45.006 13.956 55.479 o
19 6 3 39.335 36.208 13.073 64.090 o
19 7 0 18.838 15.349 8.895 140.468 o
19 7 1 8.272 2.656 8.594 152.162 o
19 7 2 47.776 47.043 13.310 61.023 o
19 7 3 38.469 38.949 13.506 60.118 o
19 8 0 11.894 4.422 8.145 168.979 o
19 8 1 9.419 5.670 8.568 152.893 o
19 8 2 17.217 6.254 11.408 86.101 o
19 9 0 270.486 274.304 17.892 20.117 o
19 9 1 47.183 37.343 10.471 97.135 o
19 9 2 34.732 37.727 12.810 66.909 o
19 10 0 29.981 28.622 10.319 102.978 o
19 10 1 121.418 131.637 17.119 32.765 o
19 10 2 102.822 85.527 15.805 40.155 o
19 11 0 74.612 54.893 11.446 77.097 o
19 11 1 52.497 41.371 13.091 62.860 o
19 11 2 72.212 87.776 15.661 42.530 o
19 12 0 38.864 42.070 10.712 93.878 o
19 12 1 117.782 99.720 16.157 37.331 o
19 12 2 31.235 34.709 13.294 62.498 o
19 13 0 0.352 -5.114 9.810 116.972 o
19 13 1 18.889 28.236 12.446 71.943 o
19 13 2 50.275 56.007 14.369 52.286 o
19 14 0 218.641 282.535 46.526 4.788 o
19 14 1 117.969 115.556 17.265 32.858 o
19 15 0 10.630 3.253 14.852 50.985 o
19 15 1 84.886 88.070 21.682 22.786 o
19 16 0 6.848 -2.589 14.467 53.766 o
20 0 0 36.720 22.988 13.524 60.439 o
20 0 1 122.181 132.520 20.119 24.690 o
20 0 2 0.862 -6.102 11.953 78.796 o
20 1 0 4.449 2.527 8.379 160.255 o
20 1 1 44.500 45.951 10.920 89.484 o
20 1 2 4.937 0.619 8.810 144.968 o
20 2 0 7.750 3.735 8.630 150.867 o
20 2 1 122.346 148.784 14.861 40.697 o
20 2 2 132.548 126.031 14.676 41.616 o
20 3 0 16.730 17.053 9.511 123.187 o
20 3 1 14.102 4.664 9.037 137.184 o
20 3 2 116.294 133.072 17.701 31.142 o
20 4 0 13.883 4.908 8.427 157.684 o
20 4 1 4.731 -3.437 8.811 144.936 o
20 4 2 116.640 119.856 17.073 33.463 o
20 5 0 2.871 -3.191 8.158 169.122 o
20 5 1 35.699 27.693 10.588 97.354 o
20 5 2 5.862 7.773 11.124 90.867 o
20 6 0 11.258 0.258 8.235 165.525 o
20 6 1 15.718 19.432 10.074 109.925 o
20 6 2 103.674 130.755 17.561 32.204 o
20 7 0 16.066 15.236 9.539 122.632 o
20 7 1 123.557 149.316 17.642 30.603 o
20 7 2 109.100 132.529 18.032 30.470 o
20 8 0 79.082 77.063 12.690 62.203 o
20 8 1 65.791 58.221 12.014 71.556 o
20 8 2 88.492 82.535 15.987 40.225 o
20 9 0 108.363 92.779 13.040 55.032 o
20 9 1 44.985 36.975 13.246 62.107 o
20 10 0 28.179 18.334 10.188 106.401 o
20 10 1 20.642 20.789 12.082 76.399 o
20 11 0 4.858 0.328 9.142 134.640 o
20 11 1 83.208 99.335 16.488 37.867 o
20 12 0 27.878 26.538 13.082 64.850 o
20 12 1 18.149 14.679 11.985 77.861 o
20 13 0 2.359 9.129 15.335 47.853 o
21 1 0 11.249 10.999 9.638 120.674 o
21 1 1 24.748 39.308 11.805 79.162 o
21 2 0 54.882 53.307 11.983 73.499 o
21 2 1 9.673 9.566 9.596 121.854 o
21 3 0 18.801 11.690 9.659 119.530 o
21 3 1 15.190 11.910 10.159 108.408 o
21 4 0 49.260 48.403 11.589 79.225 o
21 4 1 47.217 48.022 12.174 72.383 o
21 5 0 0.081 -5.891 8.476 156.691 o
21 5 1 44.330 41.013 11.706 78.669 o
21 6 0 0.005 -1.910 8.935 140.998 o
21 6 1 36.568 37.198 11.493 82.487 o
21 7 0 5.615 -0.804 9.078 136.521 o
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
F11 F 0.90150(6) 0.97034(4) 0.4594(2) 0.0244(2) Uani 1.000000 .
F12 F 0.84148(6) 1.10602(4) 1.0974(2) 0.0243(2) Uani 1.000000 .
F21 F 0.71698(6) 0.70931(4) 0.3111(2) 0.0277(2) Uani 1.000000 .
F22 F 0.67618(6) 0.83039(4) 1.03092(19) 0.0246(2) Uani 1.000000 .
O11 O 0.98102(7) 1.16041(4) 0.8894(2) 0.0211(2) Uani 1.000000 .
O21 O 0.83379(7) 0.87576(4) 0.8827(2) 0.0232(2) Uani 1.000000 .
N11 N 0.99942(8) 1.09494(5) 0.5732(3) 0.0189(3) Uani 1.000000 .
H11 H 1.04202(8) 1.11445(5) 0.5011(3) 0.0227(3) Uiso 1.000000 R
N12 N 0.98188(8) 1.04596(5) 0.4625(3) 0.0200(3) Uani 1.000000 .
N13 N 0.80034(8) 0.99921(5) 0.8741(3) 0.0232(3) Uani 1.000000 .
H13 H 0.79989(8) 0.96651(5) 0.8031(3) 0.0278(3) Uiso 1.000000 R
N21 N 0.84734(8) 0.81410(5) 0.5479(3) 0.0212(3) Uani 1.000000 .
H21 H 0.89871(8) 0.82875(5) 0.5061(3) 0.0255(3) Uiso 1.000000 R
N22 N 0.81931(8) 0.77171(5) 0.3982(3) 0.0219(3) Uani 1.000000 .
N23 N 0.61204(9) 0.73810(5) 0.7173(3) 0.0221(3) Uani 1.000000 .
H23 H 0.60652(9) 0.70727(5) 0.6300(3) 0.0266(4) Uiso 1.000000 R
C11 C 0.91886(10) 1.01885(6) 0.5685(3) 0.0189(3) Uani 1.000000 .
C12 C 0.86363(9) 1.03423(6) 0.7896(3) 0.0180(3) Uani 1.000000 .
C13 C 0.88391(9) 1.08482(6) 0.8858(3) 0.0185(3) Uani 1.000000 .
C14 C 0.95639(9) 1.11641(6) 0.7872(3) 0.0169(3) Uani 1.000000 .
C15 C 0.73314(10) 1.01139(6) 1.0727(3) 0.0230(3) Uani 1.000000 .
H15a H 0.76197(10) 1.02254(6) 1.2414(3) 0.0277(4) Uiso 1.000000 R
H15b H 0.69568(10) 1.04184(6) 1.0100(3) 0.0277(4) Uiso 1.000000 R
C16 C 0.67631(12) 0.96203(7) 1.1207(4) 0.0303(4) Uani 1.000000 .
H16a H 0.64980(12) 0.95046(7) 0.9493(4) 0.0364(5) Uiso 1.000000 R
H16b H 0.71445(12) 0.93204(7) 1.1852(4) 0.0364(5) Uiso 1.000000 R
C17 C 0.60280(11) 0.97139(7) 1.3205(4) 0.0329(4) Uani 1.000000 .
H17a H 0.62897(11) 0.98381(7) 1.4910(4) 0.0395(5) Uiso 1.000000 R
H17b H 0.56342(11) 1.00057(7) 1.2539(4) 0.0395(5) Uiso 1.000000 R
C18 C 0.54827(17) 0.92081(9) 1.3707(6) 0.0600(8) Uani 1.000000 .
H18a H 0.5204(11) 0.9091(5) 1.2038(11) 0.0900(12) Uiso 1.000000 GR
H18b H 0.5869(3) 0.8918(3) 1.438(4) 0.0900(12) Uiso 1.000000 GR
H18c H 0.5023(9) 0.9287(3) 1.503(3) 0.0900(12) Uiso 1.000000 GR
C21 C 0.74490(10) 0.75080(6) 0.4638(3) 0.0203(3) Uani 1.000000 .
C22 C 0.68717(9) 0.76680(6) 0.6783(3) 0.0179(3) Uani 1.000000 .
C23 C 0.72026(9) 0.81000(6) 0.8187(3) 0.0180(3) Uani 1.000000 .
C24 C 0.80263(10) 0.83595(6) 0.7578(3) 0.0186(3) Uani 1.000000 .
C25 C 0.53907(10) 0.75398(6) 0.8925(3) 0.0211(3) Uani 1.000000 .
H25a H 0.49890(10) 0.72256(6) 0.9170(3) 0.0254(4) Uiso 1.000000 R
H25b H 0.56331(10) 0.76380(6) 1.0695(3) 0.0254(4) Uiso 1.000000 R
C26 C 0.48609(10) 0.80174(7) 0.7837(4) 0.0232(3) Uani 1.000000 .
H26a H 0.52424(10) 0.83447(7) 0.7808(4) 0.0278(4) Uiso 1.000000 R
H26b H 0.46801(10) 0.79378(7) 0.5980(4) 0.0278(4) Uiso 1.000000 R
C27 C 0.40382(10) 0.81340(7) 0.9502(4) 0.0255(3) Uani 1.000000 .
H27a H 0.36497(10) 0.78098(7) 0.9485(4) 0.0306(4) Uiso 1.000000 R
H27b H 0.42191(10) 0.82009(7) 1.1371(4) 0.0306(4) Uiso 1.000000 R
C28 C 0.35141(12) 0.86221(7) 0.8494(4) 0.0359(5) Uani 1.000000 .
H28a H 0.3344(9) 0.8562(3) 0.6631(11) 0.0539(7) Uiso 1.000000 GR
H28b H 0.2980(6) 0.8669(4) 0.958(2) 0.0539(7) Uiso 1.000000 GR
H28c H 0.3882(4) 0.89493(13) 0.862(3) 0.0539(7) Uiso 1.000000 GR
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
F11 0.0263(5) 0.0180(4) 0.0288(5) -0.0040(4) 0.0038(4) -0.0068(4)
F12 0.0214(4) 0.0195(4) 0.0322(5) -0.0007(3) 0.0084(4) -0.0073(4)
F21 0.0250(5) 0.0250(5) 0.0332(5) -0.0064(4) 0.0031(4) -0.0122(5)
F22 0.0207(4) 0.0235(5) 0.0295(5) -0.0023(4) 0.0043(4) -0.0084(4)
O11 0.0162(5) 0.0151(5) 0.0320(6) -0.0001(4) -0.0005(5) -0.0024(5)
O21 0.0180(5) 0.0178(5) 0.0337(6) -0.0018(4) -0.0020(5) -0.0052(5)
N11 0.0180(6) 0.0156(6) 0.0232(7) -0.0016(4) 0.0014(5) 0.0014(5)
N12 0.0214(6) 0.0166(6) 0.0220(6) 0.0004(5) 0.0023(6) -0.0003(5)
N13 0.0206(6) 0.0152(6) 0.0338(8) -0.0041(5) 0.0085(6) -0.0047(6)
N21 0.0154(5) 0.0182(6) 0.0301(7) -0.0032(5) 0.0014(5) -0.0026(6)
N22 0.0196(6) 0.0194(6) 0.0267(7) -0.0008(5) 0.0006(6) -0.0041(6)
N23 0.0178(6) 0.0172(6) 0.0314(8) -0.0039(5) 0.0028(5) -0.0043(5)
C11 0.0197(7) 0.0157(6) 0.0213(7) -0.0005(5) -0.0007(6) -0.0007(6)
C12 0.0147(6) 0.0165(6) 0.0227(7) 0.0002(5) 0.0003(6) -0.0006(6)
C13 0.0149(6) 0.0166(7) 0.0239(8) 0.0015(5) 0.0027(6) -0.0000(6)
C14 0.0133(6) 0.0144(6) 0.0229(7) 0.0024(5) -0.0004(6) 0.0006(6)
C15 0.0195(7) 0.0197(7) 0.0299(8) -0.0020(6) 0.0069(7) -0.0027(7)
C16 0.0315(9) 0.0218(8) 0.0377(10) -0.0081(7) 0.0130(8) -0.0036(7)
C17 0.0294(9) 0.0251(8) 0.0442(11) -0.0024(7) 0.0141(8) 0.0026(8)
C18 0.0631(15) 0.0335(11) 0.083(2) -0.0170(10) 0.0474(15) -0.0037(12)
C21 0.0198(7) 0.0168(7) 0.0243(7) -0.0001(5) -0.0016(6) -0.0033(6)
C22 0.0146(7) 0.0151(7) 0.0240(7) 0.0004(5) -0.0017(6) 0.0010(6)
C23 0.0150(6) 0.0164(6) 0.0225(7) 0.0014(5) 0.0010(6) -0.0010(6)
C24 0.0153(6) 0.0154(7) 0.0250(8) 0.0006(5) -0.0032(6) 0.0004(6)
C25 0.0173(7) 0.0197(7) 0.0265(8) -0.0019(5) 0.0008(6) 0.0032(6)
C26 0.0179(7) 0.0241(8) 0.0276(8) -0.0005(6) 0.0013(6) 0.0070(7)
C27 0.0186(7) 0.0243(8) 0.0335(9) 0.0009(6) 0.0023(7) 0.0073(8)
C28 0.0246(8) 0.0323(9) 0.0509(13) 0.0080(7) 0.0026(8) 0.0125(10)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
0 -1 0 -0.05 0.08
0 -1 0 -0.01 0.06
0 -1 0 0.01 0.06
0 1 0 0 0.06
0 1 0 -0.07 0.07
0 1 0 0.01 0.03
0 -2 0 72.39 1.34
0 -2 0 82.96 1.47
0 2 0 96.14 1.61
0 2 0 71.77 1.28
0 -3 0 -0.13 0.28
0 -3 0 0.02 0.3
0 3 0 0.41 0.35
0 -4 0 733.13 9.53
0 -4 0 813.24 10.76
0 4 0 999.07 20.51
0 -5 0 -0.04 0.47
0 -5 0 0.4 0.53
0 5 0 0.07 0.54
0 -6 0 142.71 2.48
0 -6 0 152.61 2.78
0 6 0 194.44 3.49
0 -7 0 0.97 0.62
0 -7 0 -0.17 0.63
0 7 0 -0.24 0.65
0 -8 0 136.47 2.71
0 -8 0 149.32 3.06
0 8 0 179.92 3.77
0 -9 0 0.22 0.62
0 -9 0 -0.37 0.64
0 9 0 -0.09 0.69
0 -10 0 42.99 1.8
0 -10 0 44.83 2.05
0 10 0 52.79 2.44
0 -11 0 0.64 0.65
0 -11 0 0.21 0.72
0 11 0 -0.15 0.77
0 -12 0 21.83 1.54
0 -12 0 21.07 1.74
0 12 0 25.39 2.05
0 -13 0 0.16 0.72
0 -13 0 0.94 0.83
0 13 0 0.73 0.9
0 -14 0 781.82 8.96
0 -14 0 794.56 9.49
0 14 0 931.32 11.7
0 -15 0 1.36 0.82
0 -15 0 1.56 0.91
0 15 0 1.28 0.96
0 -16 0 35.02 2.12
0 -16 0 40.2 2.43
0 16 0 46 2.9
0 -17 0 -0.63 0.75
0 -17 0 -0.27 0.89
0 17 0 0.2 0.95
0 -18 0 22.26 1.98
0 -18 0 16.58 1.98
0 18 0 22.47 2.4
0 -19 0 0.49 0.94
0 -19 0 0.87 1.09
0 19 0 -0.38 1.04
0 -20 0 4.88 1.34
0 -20 0 4.03 1.37
0 20 0 7.44 1.78
0 -21 0 -0.01 1.04
0 -21 0 -0.16 1.06
0 21 0 -0.53 1.07
0 -22 0 5.78 1.46
0 -22 0 5.05 1.53
0 22 0 6.94 1.87
0 -23 0 0.43 1.07
0 -23 0 -0.94 1.03
0 23 0 -0.89 1.07
0 -24 0 35.93 2.65
0 -24 0 33.89 2.88
0 24 0 42.56 3.55
0 -25 0 -0.35 1.07
0 -25 0 0.95 1.21
0 25 0 0.35 1.33
0 -26 0 21.81 2.32
0 -26 0 23.32 2.68
0 26 0 30.01 3.34
0 -27 0 -0.93 1.04
0 -27 0 -0.16 1.3
0 27 0 0.48 1.44
0 -28 0 0.11 1.34
0 28 0 2.1 1.66
0 -29 0 -0.21 1.31
0 29 0 1.24 1.67
0 -30 0 6.52 2.01
0 30 0 13.32 2.72
0 -31 0 0.22 1.54
0 31 0 -0.3 1.55
0 32 0 11.77 2.77
0 33 0 -0.97 1.44
0 34 0 -0.22 1.76
0 35 0 -0.21 1.8
-1 0 0 0 0.12
-1 0 0 0.1 0.16
-1 0 0 0.09 0.19
1 0 0 -0.05 0.12
1 0 0 -0.05 0.18
1 0 0 0.04 0.18
-1 -1 0 1202.24 22.54
-1 1 0 1286.24 24.72
-1 1 0 900.86 17.4
1 -1 0 1218.73 22.78
1 -1 0 876.57 16.8
1 1 0 1109.1 20.68
1 1 0 1262.17 22.67
-1 -2 0 70.72 1.42
-1 2 0 75.36 1.43
1 -2 0 68.94 1.41
1 -2 0 62.65 1.26
1 2 0 68.56 1.39
1 2 0 67.63 1.29
-1 -3 0 38.33 1
-1 -3 0 39.88 1.29
-1 3 0 43.78 1.28
1 -3 0 38.24 1.21
1 -3 0 36.08 1.07
1 3 0 43.44 1.31
1 3 0 37.14 1.02
-1 -4 0 249.61 3.37
-1 4 0 272.19 3.59
1 -4 0 231.32 3.17
1 -4 0 219.73 2.93
1 4 0 266.01 3.58
1 4 0 241.35 3.09
-1 -5 0 155.02 2.8
-1 5 0 175.72 3.04
1 -5 0 144.44 2.57
1 -5 0 138.81 2.4
1 5 0 168.48 3.02
1 5 0 153.88 2.41
-1 -6 0 130.87 2.25
-1 -6 0 168.89 3.12
-1 6 0 189.8 3.44
1 -6 0 159.72 2.89
1 -6 0 150.18 2.67
1 6 0 185.48 3.42
-1 -7 0 64.43 1.87
-1 -7 0 70.44 2.22
-1 7 0 85.94 2.56
1 -7 0 74.08 2.15
1 -7 0 68.07 1.99
1 7 0 86.13 2.58
-1 -8 0 351.82 4.41
-1 -8 0 404.66 5.37
-1 8 0 475.87 6.3
1 -8 0 387.86 5.07
1 -8 0 381.62 4.9
1 8 0 465.72 6.26
-1 -9 0 132.71 2.84
-1 -9 0 151.02 3.36
-1 9 0 181.18 3.98
1 -9 0 149.56 3.17
1 -9 0 141.91 3.03
1 9 0 172.32 3.92
-1 -10 0 78.35 2.26
-1 -10 0 88.96 2.77
-1 10 0 109.41 3.3
1 -10 0 85.48 2.55
1 -10 0 81.07 2.47
1 10 0 107.43 3.28
-1 -11 0 30.68 1.59
-1 -11 0 36.21 2.06
-1 11 0 41.74 2.31
1 -11 0 36.64 1.88
1 -11 0 33.83 1.86
1 11 0 40.98 2.32
-1 -12 0 8.05 1.03
-1 -12 0 10.7 1.35
-1 12 0 10.37 1.42
1 -12 0 8.49 1.2
1 -12 0 7.15 1.12
1 12 0 11.49 1.5
-1 -13 0 19.43 1.47
-1 -13 0 22.63 1.93
-1 13 0 26.63 2.14
1 -13 0 23.73 1.74
1 -13 0 21.92 1.76
1 13 0 26.4 2.17
-1 -14 0 14.66 1.4
-1 -14 0 16.33 1.82
-1 14 0 16.17 1.9
1 -14 0 16.68 1.65
1 -14 0 13.15 1.59
1 14 0 14.67 1.75
-1 -15 0 301.11 5.22
-1 -15 0 321.42 6.09
-1 15 0 371.89 7.31
1 -15 0 315.46 5.72
1 -15 0 307.65 5.68
1 15 0 366.47 7.28
-1 -16 0 197.5 4.34
-1 -16 0 203.13 5.01
-1 16 0 247.53 6.15
1 -16 0 199.05 4.67
1 -16 0 195.44 4.68
1 16 0 238.81 6.07
-1 -17 0 1.72 0.91
-1 -17 0 -0.15 0.96
-1 17 0 1.41 1.06
1 -17 0 0.16 0.89
1 -17 0 0.81 0.89
1 17 0 1.75 1.15
-1 -18 0 116.04 3.66
-1 -18 0 113.17 4.06
-1 18 0 141.56 5.02
1 -18 0 123.56 3.96
1 -18 0 116.33 3.92
1 18 0 146.08 5.11
-1 -19 0 33.09 2.28
-1 -19 0 35.53 2.61
-1 19 0 44.76 3.16
1 -19 0 38.97 2.53
1 -19 0 36.84 2.54
1 19 0 49.76 3.32
-1 -20 0 54.68 2.79
-1 -20 0 60.1 3.27
-1 20 0 63.57 3.76
1 -20 0 55.28 2.94
1 -20 0 55.94 3.06
1 20 0 71.6 3.97
-1 -21 0 6.45 1.41
-1 -21 0 6.26 1.58
-1 21 0 6.95 1.81
1 -21 0 5.96 1.48
1 -21 0 6.42 1.52
1 21 0 8.74 1.89
-1 -22 0 49.12 2.77
-1 -22 0 48.1 3.15
-1 22 0 56.64 3.81
1 -22 0 48.61 2.93
1 -22 0 47.72 3.06
1 22 0 63.91 3.99
-1 -23 0 0.08 1.01
-1 -23 0 -0.72 1.1
-1 23 0 0.7 1.28
1 -23 0 0.13 1.07
1 -23 0 -0.97 1.01
1 23 0 1.95 1.43
-1 -24 0 13.67 1.87
-1 -24 0 13.48 2.15
-1 24 0 19.64 2.69
1 -24 0 15.76 2.07
1 -24 0 14.76 2.13
1 24 0 18.65 2.68
-1 -25 0 3.87 1.36
-1 -25 0 2.92 1.47
-1 25 0 3.69 1.74
1 -25 0 2.09 1.31
1 -25 0 3.49 1.49
1 25 0 3.54 1.66
-1 -26 0 0.26 1.15
-1 -26 0 0.38 1.23
-1 26 0 -0.26 1.21
1 -26 0 -0.12 1.14
1 -26 0 0.04 1.16
1 26 0 -1.21 1.13
-1 -27 0 -0.32 1.31
-1 27 0 1.05 1.46
1 -27 0 0.02 1.18
1 -27 0 0.42 1.28
1 27 0 1.06 1.51
-1 -28 0 0.75 1.4
-1 28 0 -0.4 1.36
1 -28 0 -0.67 1.13
1 -28 0 0.54 1.37
1 28 0 0.07 1.32
-1 -29 0 9.87 2.21
-1 29 0 11.84 2.57
1 -29 0 10.25 2.12
1 29 0 14.4 2.78
-1 -30 0 37.41 3.46
-1 30 0 61.03 4.78
1 -30 0 42.59 3.51
1 30 0 58.86 4.72
-1 -31 0 2.79 1.69
-1 31 0 1.34 1.8
1 31 0 3.31 1.95
-1 32 0 16.78 3.17
1 32 0 10.76 2.71
-1 33 0 4.75 2.3
1 33 0 5.09 2.28
-1 34 0 0.25 1.74
1 34 0 1.12 1.93
-1 35 0 0.03 1.87
1 35 0 3.74 2.29
-2 0 0 101.24 1.7
-2 0 0 100.93 1.88
2 0 0 103.63 1.67
2 0 0 112.33 1.97
-2 -1 0 156.29 2.46
-2 1 0 156.93 2.29
-2 1 0 134.99 2.15
2 -1 0 165.81 2.27
2 -1 0 168.27 2.56
2 1 0 128.25 2
2 1 0 159.78 2.2
2 1 0 171.62 2.52
-2 -2 0 343.19 4.1
-2 2 0 354.8 4.06
-2 2 0 275.43 3.42
2 -2 0 353.72 4.15
2 2 0 313.9 3.73
2 2 0 354.16 4.05
-2 -3 0 143.18 2.58
-2 3 0 151.99 2.41
2 -3 0 138.3 2.52
2 -3 0 132.33 2.21
2 3 0 138.79 2.38
2 3 0 139.79 2.24
-2 -4 0 431.17 5.04
-2 4 0 477.41 5.19
2 -4 0 431.15 5.02
2 -4 0 401.2 4.5
2 4 0 440.39 4.98
2 4 0 422.78 4.62
-2 -5 0 1370.72 26.16
-2 5 0 1447.86 28.52
2 -5 0 1272.39 26.18
2 -5 0 1182.4 16.06
2 5 0 1358.81 22.43
2 5 0 1269.77 19.29
-2 -6 0 331.62 4.72
-2 6 0 358.26 4.85
2 -6 0 315.56 4.49
2 -6 0 294.44 3.93
2 6 0 341.08 4.78
2 6 0 316.2 3.91
-2 -7 0 125.39 3.03
-2 7 0 131.41 3.06
2 -7 0 114.32 2.8
2 -7 0 103.09 2.41
2 7 0 130.37 3.12
2 7 0 118.12 2.38
-2 -8 0 159.01 3.51
-2 8 0 177.04 3.73
2 -8 0 152.13 3.3
2 -8 0 141.64 2.9
2 8 0 170.44 3.74
2 8 0 158.01 2.84
-2 -9 0 4.19 1.02
-2 9 0 5.84 1.05
2 -9 0 4.14 0.96
2 -9 0 3.59 0.81
2 9 0 5.05 1.05
-2 -10 0 32.52 1.49
-2 -10 0 40.24 2.14
-2 10 0 51.04 2.37
2 -10 0 41.93 2.04
2 -10 0 37.92 1.82
2 10 0 45.19 2.3
-2 -11 0 20.51 1.44
-2 -11 0 22.08 1.85
-2 11 0 25.54 1.93
2 -11 0 20.73 1.68
2 -11 0 21.95 1.58
2 11 0 25.87 1.97
-2 -12 0 0.26 0.61
-2 -12 0 0.96 0.87
-2 12 0 1.59 0.92
2 -12 0 1.68 0.88
2 -12 0 0.59 0.72
2 12 0 2.47 1.01
-2 -13 0 242.97 4.34
-2 -13 0 269.16 5.4
-2 13 0 316.12 6.24
2 -13 0 268.08 5.17
2 -13 0 256.86 4.79
2 13 0 317.18 6.34
-2 -14 0 38.85 1.92
-2 -14 0 44.03 2.53
-2 14 0 52.29 2.81
2 -14 0 44.81 2.38
2 -14 0 42.61 2.22
2 14 0 55.49 2.94
-2 -15 0 5.65 1.05
-2 -15 0 8.04 1.42
-2 15 0 8.49 1.5
2 -15 0 6.19 1.29
2 -15 0 6.62 1.2
2 15 0 8.41 1.55
-2 -16 0 65.49 2.53
-2 -16 0 71.95 3.24
-2 16 0 86.37 3.75
2 -16 0 73 3.08
2 -16 0 68.9 2.9
2 16 0 78.45 3.64
-2 -17 0 92.45 3.05
-2 -17 0 104.4 3.92
-2 17 0 123.41 4.57
2 -17 0 107.04 3.75
2 -17 0 99.89 3.51
2 17 0 125.25 4.63
-2 -18 0 47.32 2.36
-2 -18 0 56.81 3.15
-2 18 0 64.23 3.53
2 -18 0 52.78 2.86
2 -18 0 48.58 2.67
2 18 0 60.89 3.5
-2 -19 0 4.82 1.15
-2 -19 0 3.7 1.41
-2 19 0 5.21 1.54
2 -19 0 4.21 1.33
2 -19 0 5.25 1.33
2 19 0 5.03 1.6
-2 -20 0 5.6 1.35
-2 -20 0 4.73 1.49
-2 20 0 6.36 1.7
2 -20 0 6.08 1.54
2 -20 0 5.32 1.38
2 20 0 4.78 1.58
-2 -21 0 25.59 2.17
-2 -21 0 28.07 2.67
-2 21 0 33.84 3.04
2 -21 0 27.92 2.44
2 -21 0 24.22 2.29
2 21 0 30.5 2.96
-2 -22 0 13.29 1.71
-2 -22 0 15.92 2.17
-2 22 0 17.66 2.43
2 -22 0 17.48 2.09
2 -22 0 13.73 1.91
2 22 0 19.54 2.52
-2 -23 0 34.85 2.45
-2 -23 0 36.33 2.98
-2 23 0 47.55 3.64
2 -23 0 41.79 2.89
2 -23 0 36.25 2.75
2 23 0 52.05 3.78
-2 -24 0 0.05 1.01
-2 -24 0 1.62 1.37
-2 24 0 2.13 1.51
2 -24 0 0.58 1.19
2 -24 0 1.75 1.26
2 24 0 0.53 1.3
-2 -25 0 -0.33 1.06
-2 -25 0 1.91 1.46
-2 25 0 1.27 1.47
2 -25 0 0.55 1.23
2 -25 0 2.18 1.36
2 25 0 -0.34 1.3
-2 -26 0 0.13 1.3
-2 26 0 1.28 1.44
2 -26 0 -0.65 1.07
2 -26 0 0.56 1.19
2 26 0 0.59 1.49
-2 -27 0 0.47 1.36
-2 27 0 0.5 1.41
2 -27 0 -0.33 1.15
2 -27 0 -0.26 1.2
2 27 0 0.96 1.42
-2 -28 0 15.03 2.45
-2 28 0 20.94 3.07
2 -28 0 15.88 2.35
2 -28 0 18.42 2.47
2 28 0 22.18 3.17
-2 -29 0 0.98 1.51
-2 29 0 2.73 1.88
2 -29 0 1.46 1.53
2 29 0 3.42 1.88
-2 -30 0 8.39 2.16
-2 30 0 6.85 2.27
2 30 0 12.1 2.71
-2 -31 0 13.37 2.56
-2 31 0 17.87 3.16
2 31 0 16.08 3.08
-2 -32 0 -0.31 1.56
-2 32 0 2.03 1.9
2 32 0 0.83 1.73
-2 33 0 25.83 3.78
2 33 0 24.58 3.65
-2 34 0 -1.3 1.59
2 34 0 -0.3 1.65
-2 35 0 -0.18 1.66
2 35 0 0.24 1.83
-3 0 0 0.3 0.38
-3 0 0 0.7 0.56
3 0 0 0.81 0.62
-3 -1 0 3.28 0.53
-3 -1 0 2.97 0.69
-3 1 0 2.85 0.5
-3 1 0 2.46 0.64
3 -1 0 2.88 0.73
3 1 0 3.31 0.7
-3 -2 0 353.97 4.57
-3 2 0 356.02 4.07
-3 2 0 295.72 3.84
3 -2 0 376.78 4.76
3 2 0 314.68 3.78
3 2 0 376.84 4.48
-3 -3 0 4.57 0.87
-3 3 0 3.98 0.65
-3 3 0 3.61 0.7
3 -3 0 3.63 0.86
3 3 0 4.09 0.69
3 3 0 4.4 0.75
-3 -4 0 317.72 4.57
-3 4 0 332.6 4.19
-3 4 0 236.87 3.42
3 4 0 308.9 4.12
3 4 0 318.19 4.03
-3 -5 0 36.16 1.84
-3 5 0 38.76 1.63
3 -5 0 35.27 1.84
3 -5 0 31.18 1.5
3 5 0 34.19 1.66
3 5 0 33.28 1.49
-3 -6 0 41.26 2.37
-3 6 0 41.89 1.8
3 -6 0 38.25 1.93
3 -6 0 36.11 1.64
3 6 0 41.38 1.9
3 6 0 39.71 1.56
-3 -7 0 247.72 4.49
-3 7 0 263.59 4.36
3 -7 0 229.8 4.21
3 -7 0 213.68 3.58
3 7 0 244.37 4.28
3 7 0 228.21 3.46
-3 -8 0 27.93 1.96
-3 8 0 28.25 1.78
3 -8 0 26.43 1.81
3 -8 0 26.22 1.61
3 8 0 27.94 1.81
3 8 0 24.14 1.42
-3 -9 0 926.64 9.95
-3 9 0 1043.41 10.63
3 -9 0 907.89 9.68
3 -9 0 863.51 8.61
3 9 0 986.95 10.4
3 9 0 893.73 8.44
-3 -10 0 99.8 3.21
-3 10 0 116.16 3.38
3 -10 0 99.31 3.1
3 -10 0 91.25 2.63
3 10 0 105.58 3.32
3 10 0 97.72 2.51
-3 -11 0 40.73 2.34
-3 11 0 47.27 2.41
3 -11 0 40.77 2.24
3 -11 0 40.4 2.01
3 11 0 47.1 2.48
3 11 0 40.99 1.85
-3 -12 0 10.31 1.44
-3 12 0 14.66 1.69
3 -12 0 12.81 1.52
3 -12 0 11.72 1.28
3 12 0 13.92 1.62
-3 -13 0 5.32 0.9
-3 -13 0 5.12 1.24
-3 13 0 5.17 1.21
3 -13 0 5.11 1.21
3 -13 0 5.17 1.04
3 13 0 6.19 1.29
-3 -14 0 -0.14 0.61
-3 -14 0 -0.24 0.91
-3 14 0 0.55 0.87
3 -14 0 0.12 0.88
3 -14 0 0.24 0.73
3 14 0 0.3 0.84
-3 -15 0 87.7 2.76
-3 -15 0 104.19 3.82
-3 15 0 125.47 4.29
3 -15 0 103.53 3.65
3 -15 0 103.41 3.33
3 15 0 125.59 4.35
-3 -16 0 123.36 3.39
-3 -16 0 135.92 4.43
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0 0 -7 -0.47 1.55
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0 -5 -7 -0.2 1.73
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0 -5 7 1.18 1.8
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0 -6 -7 0.23 1.78
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0 -6 7 0.19 1.71
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0 -7 -7 2.78 2.08
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0 -7 7 4.28 2.23
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1 -6 7 1.04 1.97
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2 -2 -7 6.65 2.34
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-2 3 -7 -0.37 1.64
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2 -3 -7 1.88 1.88
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2 -5 -7 2.97 2.06
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2 -6 -7 0.66 1.7
2 6 -7 1.5 1.92
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2 6 7 1.05 1.77
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-3 2 -7 2.65 2.06
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-3 3 -7 -0.52 1.29
3 -3 -7 0.1 1.67
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-3 4 -7 -0.25 1.3
3 -4 -7 0.34 1.73
3 4 -7 -1.77 1.52
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3 -5 -7 5.32 2.41
3 5 -7 3.04 2.17
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-4 2 -7 -0.39 1.6
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4 -2 7 -0.27 1.95
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-4 3 -7 3.4 1.99
4 -3 -7 4.4 2.29
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4 -3 7 4.41 2.32
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 N11 H11 117.41(8) . . ?
C14 N11 H11 117.41(8) . . ?
C14 N11 N12 125.19(13) . . ?
C11 N12 N11 116.12(13) . . ?
C12 N13 H13 117.45(8) . . ?
C15 N13 H13 117.45(8) . . ?
C15 N13 C12 125.11(13) . . ?
N22 N21 H21 117.31(8) . . ?
C24 N21 H21 117.31(8) . . ?
C24 N21 N22 125.39(13) . . ?
C21 N22 N21 116.24(14) . . ?
C22 N23 H23 117.29(9) . . ?
C25 N23 H23 117.29(8) . . ?
C25 N23 C22 125.41(13) . . ?
N12 C11 F11 116.20(14) . . ?
C12 C11 F11 115.88(13) . . ?
C12 C11 N12 127.92(14) . . ?
C11 C12 N13 118.83(13) . . ?
C13 C12 N13 128.74(14) . . ?
C13 C12 C11 112.43(13) . . ?
C12 C13 F12 121.64(13) . . ?
C14 C13 F12 115.18(13) . . ?
C14 C13 C12 122.92(14) . . ?
N11 C14 O11 121.08(14) . . ?
C13 C14 O11 123.71(14) . . ?
C13 C14 N11 115.20(13) . . ?
H15a C15 N13 109.69(8) . . ?
H15b C15 N13 109.69(9) . . ?
H15b C15 H15a 108.2 . . ?
C16 C15 N13 109.89(13) . . ?
C16 C15 H15a 109.69(10) . . ?
C16 C15 H15b 109.69(10) . . ?
H16a C16 C15 108.85(10) . . ?
H16b C16 C15 108.85(10) . . ?
H16b C16 H16a 107.7 . . ?
C17 C16 C15 113.59(14) . . ?
C17 C16 H16a 108.85(11) . . ?
C17 C16 H16b 108.85(11) . . ?
H17a C17 C16 109.09(11) . . ?
H17b C17 C16 109.09(11) . . ?
H17b C17 H17a 107.8 . . ?
C18 C17 C16 112.54(16) . . ?
C18 C17 H17a 109.09(14) . . ?
C18 C17 H17b 109.09(13) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
N22 C21 F21 115.77(14) . . ?
C22 C21 F21 116.37(13) . . ?
C22 C21 N22 127.86(14) . . ?
C21 C22 N23 118.24(14) . . ?
C23 C22 N23 129.63(15) . . ?
C23 C22 C21 112.11(13) . . ?
C22 C23 F22 120.93(13) . . ?
C24 C23 F22 115.45(13) . . ?
C24 C23 C22 123.61(14) . . ?
N21 C24 O21 120.62(14) . . ?
C23 C24 O21 124.59(14) . . ?
C23 C24 N21 114.79(13) . . ?
H25a C25 N23 109.05(8) . . ?
H25b C25 N23 109.05(8) . . ?
H25b C25 H25a 107.8 . . ?
C26 C25 N23 112.72(13) . . ?
C26 C25 H25a 109.05(8) . . ?
C26 C25 H25b 109.05(9) . . ?
H26a C26 C25 109.18(8) . . ?
H26b C26 C25 109.18(9) . . ?
H26b C26 H26a 107.9 . . ?
C27 C26 C25 112.13(13) . . ?
C27 C26 H26a 109.18(9) . . ?
C27 C26 H26b 109.18(10) . . ?
H27a C27 C26 109.00(9) . . ?
H27b C27 C26 109.00(10) . . ?
H27b C27 H27a 107.8 . . ?
C28 C27 C26 112.91(15) . . ?
C28 C27 H27a 109.00(10) . . ?
C28 C27 H27b 109.00(11) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F11 C11 1.3392(17) . ?
F12 C13 1.3445(17) . ?
F21 C21 1.3441(17) . ?
F22 C23 1.3514(18) . ?
O11 C14 1.2543(18) . ?
O21 C24 1.2545(18) . ?
N11 H11 0.8800 . ?
N11 N12 1.3534(18) . ?
N11 C14 1.361(2) . ?
N12 C11 1.2771(19) . ?
N13 H13 0.8800 . ?
N13 C12 1.3541(19) . ?
N13 C15 1.452(2) . ?
N21 H21 0.8800 . ?
N21 N22 1.3532(18) . ?
N21 C24 1.361(2) . ?
N22 C21 1.2776(19) . ?
N23 H23 0.8800 . ?
N23 C22 1.3495(19) . ?
N23 C25 1.461(2) . ?
C11 C12 1.437(2) . ?
C12 C13 1.370(2) . ?
C13 C14 1.430(2) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.506(2) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.512(2) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.513(3) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C21 C22 1.439(2) . ?
C22 C23 1.370(2) . ?
C23 C24 1.430(2) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.523(2) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C27 1.523(2) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.524(2) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N23 H23 O11 0.8800 2.1283(17) 2.8863(17) 143.90(5) 3_644
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F11 C11 N12 N11 -179.91(12) . . . . ?
F11 C11 C12 N13 1.12(16) . . . . ?
F11 C11 C12 C13 -178.44(13) . . . . ?
F12 C13 C12 N13 2.41(18) . . . . ?
F12 C13 C12 C11 -178.07(14) . . . . ?
F12 C13 C14 O11 1.14(16) . . . . ?
F12 C13 C14 N11 179.94(12) . . . . ?
F21 C21 N22 N21 178.95(13) . . . . ?
F21 C21 C22 N23 2.60(17) . . . . ?
F21 C21 C22 C23 -178.71(14) . . . . ?
F22 C23 C22 N23 -0.39(19) . . . . ?
F22 C23 C22 C21 -178.89(14) . . . . ?
F22 C23 C24 O21 -1.53(16) . . . . ?
F22 C23 C24 N21 178.41(13) . . . . ?
O11 C14 N11 N12 174.80(13) . . . . ?
O11 C14 C13 C12 -173.01(15) . . . . ?
O21 C24 N21 N22 -179.21(13) . . . . ?
O21 C24 C23 C22 179.51(15) . . . . ?
N11 N12 C11 C12 0.66(17) . . . . ?
N11 C14 C13 C12 5.79(16) . . . . ?
N12 C11 C12 N13 -179.45(16) . . . . ?
N12 C11 C12 C13 0.98(19) . . . . ?
N13 C12 C13 C14 176.19(17) . . . . ?
N13 C15 C16 C17 -178.57(15) . . . . ?
N21 N22 C21 C22 -0.13(17) . . . . ?
N21 C24 C23 C22 -0.56(16) . . . . ?
N22 C21 C22 N23 -178.33(17) . . . . ?
N22 C21 C22 C23 0.37(19) . . . . ?
N23 C22 C23 C24 178.52(16) . . . . ?
N23 C25 C26 C27 172.98(13) . . . . ?
C11 C12 C13 C14 -4.29(16) . . . . ?
C15 C16 C17 C18 -178.5(2) . . . . ?
C21 C22 C23 C24 0.02(16) . . . . ?
C25 C26 C27 C28 178.22(15) . . . . ?