#------------------------------------------------------------------------------
#$Date: 2024-07-05 21:02:14 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159918
loop_
_publ_author_name
'Roy, Barnali'
'Kuila, Puspendu'
'Jha, Sangam'
'Sarkar, Debayan'
_publ_section_title
;
BF3·Et2O-assisted synthesis of sulfinylated
spiro[5.5]trienones from biaryl ynones.
;
_journal_issue 21
_journal_name_full 'Organic & biomolecular chemistry'
_journal_page_first 4292
_journal_page_last 4296
_journal_paper_doi 10.1039/d3ob02010j
_journal_volume 22
_journal_year 2024
_chemical_absolute_configuration unk
_chemical_formula_moiety 'C28 H18 Cl F O3 S'
_chemical_formula_sum 'C28 H18 Cl F O3 S'
_chemical_formula_weight 488.970
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_symmetry_Int_Tables_number 29
_audit_creation_date 2022-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC. 2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.5567(2)
_cell_length_b 11.19093(14)
_cell_length_c 9.50595(12)
_cell_measurement_reflns_used 11577
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 68.1620
_cell_measurement_theta_min 3.9350
_cell_volume 2186.83(4)
_computing_cell_refinement 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -48.00 26.00 0.50 0.20 -- -41.33 43.00 -90.00 148
2 \w -47.00 -15.00 0.50 0.40 -- -82.50 42.00-150.00 64
3 \w -48.00 26.00 0.50 0.20 -- -41.33 43.00 0.00 148
4 \w -24.00 35.00 0.50 0.20 -- -41.33 10.00 146.00 118
5 \w 18.00 109.00 0.50 0.20 -- 41.33 65.00 120.00 182
6 \w 56.00 173.00 0.50 0.40 -- 96.67 10.00 146.00 234
7 \w 1.00 118.00 0.50 0.20 -- 41.33 10.00 146.00 234
8 \w 30.00 109.00 0.50 0.40 -- 96.67-117.00 90.00 158
9 \w 34.00 93.00 0.50 0.20 -- 41.33-126.00 145.00 118
10 \w 48.00 110.00 0.50 0.20 -- 41.33-152.00 73.00 124
11 \w 30.00 109.00 0.50 0.40 -- 96.67-117.00 60.00 158
12 \w 45.00 128.00 0.50 0.40 -- 96.67-146.00 -21.00 166
13 \w 32.00 110.00 0.50 0.40 -- 96.67-122.00-126.00 156
14 \w -35.00 24.00 0.50 0.20 -- 41.33 -10.00 -27.00 118
15 \w -34.00 24.00 0.50 0.20 -- 41.33 -11.00-150.00 116
16 \w 29.00 68.00 0.50 0.40 -- 96.67 -59.00-150.00 78
17 \w 30.00 57.00 0.50 0.40 -- 96.67 -50.00 0.00 54
18 \w 30.00 57.00 0.50 0.40 -- 96.67 -50.00 30.00 54
19 \w 29.00 68.00 0.50 0.40 -- 96.67 -59.00 60.00 78
20 \w 99.00 164.00 0.50 0.40 -- 96.67 117.00-180.00 130
21 \w 94.00 163.00 0.50 0.40 -- 96.67 126.00-137.00 138
22 \w 76.00 165.00 0.50 0.40 -- 96.67 152.00 115.00 178
23 \w -110.00 -14.00 0.50 0.20 -- -41.33 -77.00-120.00 192
24 \w -110.00 -14.00 0.50 0.20 -- -41.33 -77.00 -90.00 192
25 \w -109.00 -18.00 0.50 0.20 -- -41.33 -65.00 -30.00 182
26 \w -109.00 -18.00 0.50 0.20 -- -41.33 -65.00-180.00 182
27 \w -87.00 -12.00 0.50 0.20 -- -41.33 126.00-137.00 150
28 \w -88.00 -16.00 0.50 0.40 -- -82.50 126.00-137.00 144
29 \w -118.00 -4.00 0.50 0.20 -- -41.33 -10.00 -27.00 228
30 \w -159.00 -45.00 0.50 0.40 -- -82.50 -10.00 -27.00 228
31 \w -110.00 -58.00 0.50 0.20 -- -41.33-146.00 -21.00 104
32 \w -109.00 -54.00 0.50 0.20 -- -41.33-152.00 73.00 110
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0049496000
_diffrn_orient_matrix_UB_12 0.1370630000
_diffrn_orient_matrix_UB_13 -0.0119022000
_diffrn_orient_matrix_UB_21 -0.0083555000
_diffrn_orient_matrix_UB_22 0.0090352000
_diffrn_orient_matrix_UB_23 0.1606203000
_diffrn_orient_matrix_UB_31 0.0743084000
_diffrn_orient_matrix_UB_32 0.0101940000
_diffrn_orient_matrix_UB_33 0.0172080000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0598
_diffrn_reflns_av_unetI/netI 0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.9907
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 16231
_diffrn_reflns_point_group_measured_fraction_full 0.8901
_diffrn_reflns_point_group_measured_fraction_max 0.8829
_diffrn_reflns_theta_full 67.6840
_diffrn_reflns_theta_max 68.30
_diffrn_reflns_theta_min 3.95
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 2.771
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.62515
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn 1.485
_exptl_crystal_F_000 1013.889
_refine_diff_density_max 0.4402
_refine_diff_density_min -0.3777
_refine_diff_density_rms 0.0587
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack -0.038(15)
_refine_ls_d_res_high 0.8297
_refine_ls_d_res_low 11.1909
_refine_ls_extinction_coef 0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref 1.0452
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 34
_refine_ls_number_parameters 309
_refine_ls_number_reflns 3551
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.0452
_refine_ls_R_factor_all 0.0447
_refine_ls_R_factor_gt 0.0435
_refine_ls_shift/su_max 0.0008
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.6492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1241
_refine_ls_wR_factor_ref 0.1261
_reflns_Friedel_coverage 0.760
_reflns_limit_h_max 24
_reflns_limit_h_min -24
_reflns_limit_k_max 13
_reflns_limit_k_min -13
_reflns_limit_l_max 11
_reflns_limit_l_min -11
_reflns_number_gt 3441
_reflns_number_total 3551
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL
CELL 1.54184 20.556662 11.190931 9.50595 90 90 90
ZERR 4 0.000213 0.000138 0.000117 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,+Y,0.5+Z
SYMM 0.5+X,-Y,+Z
SFAC C H Cl F O S
UNIT 112 72 4 4 12 4
L.S. 4
PLAN 20
TEMP -173
FMAP 2
ACTA
MORE -1
CONF
BOND $H
EXTI 0.000508
WGHT 0.094021 0.649223
FVAR 3.828833
REM
REM
REM
S25 6 -0.23397 -0.32065 -0.53962 11.00000 0.01515 0.02136 0.02378 =
-0.00090 0.00026 0.00009
Cl16 3 0.01837 -0.27241 -1.00820 11.00000 0.02271 0.03057 0.03176 =
-0.00270 0.00507 0.00556
F27 4 -0.30251 0.17979 -1.07345 11.00000 0.02525 0.02660 0.03219 =
0.00426 -0.00444 0.00586
O17 5 0.08416 -0.12507 -0.79563 11.00000 0.01419 0.04366 0.05485 =
-0.00587 0.00025 -0.00054
O26 5 -0.28809 -0.27675 -0.44767 11.00000 0.02161 0.02976 0.02210 =
-0.00543 0.00374 0.00196
C8 1 -0.25902 -0.12680 -0.73091 11.00000 0.01874 0.01790 0.02125 =
-0.00573 -0.00326 0.00355
O28 5 -0.31696 -0.14307 -0.71296 11.00000 0.01440 0.02707 0.03631 =
0.00186 -0.00145 0.00010
C19 1 -0.06999 -0.20851 -0.46199 11.00000 0.02048 0.02331 0.02688 =
0.00102 -0.00158 0.00080
AFIX 43
H19 2 -0.09065 -0.14348 -0.41585 11.00000 -1.20000
AFIX 0
C32 1 -0.32185 -0.59765 -0.83509 11.00000 0.03020 0.02944 0.03146 =
-0.00940 0.00341 -0.00731
AFIX 43
H32 2 -0.33989 -0.65759 -0.89414 11.00000 -1.20000
AFIX 0
C10 1 -0.14489 -0.18159 -0.66775 11.00000 0.01939 0.01762 0.01892 =
-0.00379 -0.00080 0.00098
C4 1 -0.19267 0.13510 -1.02446 11.00000 0.02468 0.02376 0.02420 =
-0.00118 0.00146 0.00143
AFIX 43
H4 2 -0.17886 0.19136 -1.09309 11.00000 -1.20000
AFIX 0
C13 1 0.02566 -0.10741 -0.79689 11.00000 0.01433 0.02889 0.03389 =
0.00253 0.00010 -0.00345
C5 1 -0.25792 0.11629 -0.99847 11.00000 0.02425 0.01919 0.02760 =
-0.00287 -0.00460 0.00444
C18 1 -0.09399 -0.25040 -0.58985 11.00000 0.01481 0.02236 0.02419 =
0.00103 0.00304 -0.00158
C15 1 -0.08292 -0.16533 -0.88568 11.00000 0.01918 0.02228 0.02398 =
-0.00134 0.00041 0.00050
AFIX 43
H15 2 -0.10849 -0.20679 -0.95311 11.00000 -1.20000
AFIX 0
C2 1 -0.16815 -0.01471 -0.84860 11.00000 0.01726 0.02090 0.02510 =
-0.00225 -0.00265 0.00224
C29 1 -0.26971 -0.42169 -0.66591 11.00000 0.02011 0.01704 0.02676 =
0.00169 0.00227 -0.00452
C7 1 -0.23449 -0.03255 -0.82679 11.00000 0.01828 0.02310 0.02420 =
-0.00327 -0.00159 0.00144
C34 1 -0.23127 -0.51785 -0.70741 11.00000 0.01991 0.02617 0.03609 =
-0.00467 0.00265 0.00026
AFIX 43
H34 2 -0.18727 -0.52323 -0.67749 11.00000 -1.20000
AFIX 0
C33 1 -0.25762 -0.60516 -0.79230 11.00000 0.02852 0.02497 0.04545 =
-0.00858 0.00535 -0.00027
AFIX 43
H33 2 -0.23160 -0.67077 -0.82156 11.00000 -1.20000
AFIX 0
C11 1 -0.07017 -0.00878 -0.69697 11.00000 0.02358 0.02041 0.02670 =
-0.00112 0.00044 -0.00399
AFIX 43
H11 2 -0.08768 0.05106 -0.63706 11.00000 -1.20000
AFIX 0
C22 1 -0.01094 -0.40241 -0.58971 11.00000 0.02244 0.03077 0.03293 =
0.00398 0.00782 0.00777
AFIX 43
H22 2 0.00820 -0.47030 -0.63315 11.00000 -1.20000
AFIX 0
C6 1 -0.28018 0.03589 -0.90187 11.00000 0.01565 0.02370 0.02977 =
-0.00413 -0.00039 0.00118
AFIX 43
H6 2 -0.32549 0.02637 -0.88570 11.00000 -1.20000
AFIX 0
C14 1 -0.01867 -0.17457 -0.89102 11.00000 0.02032 0.02174 0.02262 =
0.00343 0.00561 0.00235
C30 1 -0.33373 -0.41328 -0.70520 11.00000 0.02232 0.02126 0.02703 =
0.00129 0.00287 -0.00326
AFIX 43
H30 2 -0.35973 -0.34820 -0.67428 11.00000 -1.20000
AFIX 0
C20 1 -0.01597 -0.26202 -0.40257 11.00000 0.02412 0.03261 0.03106 =
0.00349 -0.00623 -0.00575
AFIX 43
H20 2 0.00006 -0.23265 -0.31545 11.00000 -1.20000
AFIX 0
C12 1 -0.00589 -0.01689 -0.70861 11.00000 0.02057 0.02358 0.03115 =
0.00276 -0.00467 -0.00601
AFIX 43
H12 2 0.02055 0.03786 -0.65798 11.00000 -1.20000
AFIX 0
C31 1 -0.35995 -0.50147 -0.79095 11.00000 0.02192 0.03033 0.03045 =
0.00112 -0.00081 -0.00373
AFIX 43
H31 2 -0.40411 -0.49630 -0.81975 11.00000 -1.20000
AFIX 0
C1 1 -0.11679 -0.08996 -0.77423 11.00000 0.01254 0.02305 0.02858 =
-0.00122 0.00010 0.00054
C9 1 -0.20873 -0.19996 -0.65577 11.00000 0.01882 0.01777 0.02384 =
-0.00290 -0.00166 -0.00041
C21 1 0.01581 -0.35812 -0.46689 11.00000 0.01556 0.02822 0.04016 =
0.01139 -0.00014 -0.00157
C23 1 -0.06505 -0.34994 -0.65083 11.00000 0.02374 0.02114 0.02779 =
0.00005 0.00033 0.00060
AFIX 43
H23 2 -0.08252 -0.38230 -0.73515 11.00000 -1.20000
AFIX 0
C3 1 -0.14775 0.06941 -0.94739 11.00000 0.01846 0.02586 0.02889 =
-0.00046 0.00147 -0.00090
AFIX 43
H3 2 -0.10256 0.08197 -0.96218 11.00000 -1.20000
AFIX 0
C24 1 0.07857 -0.40792 -0.40708 11.00000 0.02273 0.04291 0.06174 =
0.02559 -0.00529 0.00079
AFIX 137
H24a 2 0.08004 -0.49446 -0.42254 11.00000 -1.50000
H24b 2 0.11569 -0.37020 -0.45408 11.00000 -1.50000
H24c 2 0.08054 -0.39130 -0.30595 11.00000 -1.50000
AFIX 0
HKLF 4
END
Q1 1 -0.1875 -0.333333 -0.533333 11 0.05 0.44
REM The information below was added by Olex2.
REM
REM R1 = 0.0435 for 3441 Fo > 4sig(Fo) and 0.0447 for all 3551 data
REM 309 parameters refined using 1 restraints
REM Highest difference peak 0.4402, deepest hole -0.3777
REM Mean Shift 0.0000, Max Shift 0.0008.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0447
REM R1_gt = 0.0435
REM wR_ref = 0.1261
REM GOOF = 1.0452
REM Shift_max = 0.0008
REM Shift_mean = 0.0000
REM Reflections_all = 3551
REM Reflections_gt = 3441
REM Parameters = 309
REM Hole = -0.3777
REM Peak = 0.4402
REM Flack = -0.038(15)
;
_cod_data_source_file d3ob02010j2.cif
_cod_data_source_block SJ-B_auto
_cod_depositor_comments
'Adding full bibliography for 7159918--7159919.cif.'
_cod_original_sg_symbol_Hall ' P 2c -2ac'
_cod_database_code 7159918
_chemical_oxdiff_formula 'C H O S F Cl'
_chemical_oxdiff_usercomment '100 K'
_reflns_odcompleteness_completeness 90.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C19(H19), C32(H32), C4(H4), C15(H15), C34(H34), C33(H33), C11(H11), C22(H22),
C6(H6), C30(H30), C20(H20), C12(H12), C31(H31), C23(H23), C3(H3)
2.b Idealised Me refined as rotating group:
C24(H24a,H24b,H24c)
;
_iucr_refine_fcf_details
;
data_SJ-B_auto_CCDC1
_computing_structure_refinement 'olex2.refine 1.3 (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,z+1/2
4 x+1/2,-y,z
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_H-M_alt 'P c a 21'
_space_group_name_Hall ' P 2c -2ac'
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_space_group_name_Hall ' P 2c -2ac'
_symmetry_Int_Tables_number 29
_cell_length_a 20.5567(2)
_cell_length_b 11.19093(14)
_cell_length_c 9.50595(12)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2186.83(4)
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
-24 -2 -1 200.315 213.788 14.614 25.838 o
-24 -1 -2 51.680 60.417 6.989 167.530 o
-24 -1 -1 5.694 3.960 2.737 1678.480 o
-24 0 -2 1007.120 1193.890 68.723 1.194 o
-24 0 -1 113.912 114.174 14.248 47.292 o
-23 -4 -1 245.500 286.416 24.398 13.657 o
-23 -3 -1 150.868 144.256 17.350 31.261 o
-23 -2 -3 68.180 67.503 8.926 112.595 o
-23 -2 -2 180.232 186.876 13.662 30.925 o
-23 -2 -1 216.554 217.793 12.578 25.916 o
-23 -1 -4 278.617 295.608 16.952 15.623 o
-23 -1 -3 72.771 72.982 8.232 114.445 o
-23 -1 -2 175.537 177.239 13.700 32.169 o
-23 -1 -1 30.671 34.568 5.246 323.428 o
-22 -6 -1 48.316 52.059 8.995 137.495 o
-22 -5 -2 83.562 69.916 10.980 81.636 o
-22 -5 -1 134.376 158.613 12.473 43.360 o
-22 -4 -2 282.685 301.769 26.099 11.531 o
-22 -4 -1 84.536 73.843 8.883 97.842 o
-22 -3 -2 302.480 311.145 19.607 13.173 o
-22 -3 -1 259.425 305.808 20.041 14.851 o
-22 -2 -4 198.852 199.249 14.307 27.102 o
-22 -2 -3 374.220 399.570 22.765 8.992 o
-22 -2 -2 189.233 197.732 16.132 26.068 o
-22 -2 -1 810.438 894.822 34.033 2.341 o
-22 -1 -5 47.537 49.459 6.769 189.868 o
-22 -1 -4 112.033 111.664 10.872 61.460 o
-22 -1 -3 1.692 2.440 5.667 554.728 o
-22 -1 -2 33.600 30.474 5.401 310.550 o
-22 -1 -1 342.473 349.847 16.011 12.098 o
-22 0 -5 298.012 341.070 27.117 10.293 o
-22 0 -4 292.854 346.528 29.062 9.755 o
-22 0 -3 545.977 635.837 33.624 4.178 o
-22 0 -2 426.436 408.258 24.495 7.611 o
-22 0 -1 1391.680 1456.770 62.345 0.825 o
-21 -6 -2 345.285 318.653 25.902 9.808 o
-21 -6 -1 485.031 507.538 38.535 4.693 o
-21 -5 -2 42.729 40.770 6.770 208.712 o
-21 -5 -1 135.899 113.901 11.741 50.442 o
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11 10 3 237.966 228.872 18.812 18.640 o
11 10 4 74.940 60.322 9.428 104.261 o
11 10 5 125.159 143.022 15.895 37.846 o
11 11 0 1.315 4.376 2.908 1849.560 o
11 11 1 76.882 69.878 6.138 137.087 o
11 11 2 223.357 206.390 10.009 28.063 o
11 11 3 158.763 158.550 20.453 24.914 o
11 11 4 0.406 2.142 2.933 2003.500 o
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12 0 0 9339.470 10779.600 287.248 0.020 o
12 0 1 627.978 673.935 28.435 3.795 o
12 0 2 698.204 853.752 25.593 3.031 o
12 0 3 95.320 109.921 6.124 96.897 o
12 0 4 148.139 143.419 8.934 50.799 o
12 0 5 409.847 397.256 18.722 8.960 o
12 0 6 1251.410 1441.570 63.587 0.919 o
12 0 7 1575.600 1826.910 91.136 0.550 o
12 0 8 252.427 248.604 19.488 16.843 o
12 0 9 86.857 92.077 11.644 70.609 o
12 0 10 318.533 296.044 24.829 11.075 o
12 1 0 16.609 11.278 2.863 937.450 o
12 1 1 232.805 261.735 12.312 22.369 o
12 1 2 492.238 493.563 10.662 7.186 o
12 1 3 372.381 409.328 10.089 11.167 o
12 1 4 90.216 102.229 5.684 107.792 o
12 1 5 223.579 254.140 8.801 26.021 o
12 1 6 152.878 161.441 10.087 44.422 o
12 1 7 487.559 579.018 20.720 5.906 o
12 1 8 251.811 281.849 14.509 18.789 o
12 1 9 169.517 207.661 12.530 32.581 o
12 2 0 562.787 732.381 14.755 4.622 o
12 2 1 158.859 155.367 4.278 54.432 o
12 2 2 418.086 449.538 10.150 9.245 o
12 2 3 211.746 246.863 7.486 28.848 o
12 2 4 462.046 468.340 16.365 7.493 o
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12 2 7 0.726 -0.576 3.626 1376.770 o
12 2 8 582.595 557.811 32.935 4.238 o
12 2 9 1122.630 1245.880 137.820 0.584 o
12 3 0 715.718 737.118 25.128 3.240 o
12 3 1 110.445 90.347 4.818 99.802 o
12 3 2 869.107 889.562 20.110 2.390 o
12 3 3 1558.540 1497.270 50.261 0.758 o
12 3 4 556.637 553.324 18.574 5.398 o
12 3 5 627.377 644.043 38.428 3.414 o
12 3 6 327.388 319.959 13.835 13.878 o
12 3 7 219.043 233.829 12.630 24.767 o
12 3 8 128.471 137.631 10.485 53.225 o
12 3 9 417.095 446.041 32.457 6.304 o
12 4 0 927.091 950.123 30.356 2.003 o
12 4 1 2046.250 2030.950 44.912 0.461 o
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12 4 3 1687.240 1641.060 52.031 0.650 o
12 4 4 121.142 102.550 7.107 76.614 o
12 4 5 301.781 351.324 16.552 13.468 o
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12 4 7 795.083 799.182 28.855 2.664 o
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12 5 5 949.710 910.443 36.467 1.912 o
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12 5 7 279.171 274.102 15.950 16.620 o
12 5 8 305.570 334.285 15.959 13.861 o
12 6 0 3.421 5.099 3.411 1290.890 o
12 6 1 5307.910 5217.150 105.356 0.071 o
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12 6 3 52.276 45.054 5.585 216.660 o
12 6 4 124.014 107.190 8.009 69.954 o
12 6 5 533.529 620.593 27.980 4.698 o
12 6 6 128.269 124.053 9.244 59.771 o
12 6 7 631.259 693.828 27.955 3.734 o
12 6 8 31.809 23.282 4.261 417.649 o
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12 7 2 738.776 730.982 27.168 3.086 o
12 7 3 23.166 25.579 5.988 328.042 o
12 7 4 15.928 10.574 3.420 818.491 o
12 7 5 424.163 385.181 30.128 6.944 o
12 7 6 301.405 284.561 16.942 14.798 o
12 7 7 145.403 143.214 10.034 48.822 o
12 7 8 24.392 18.363 5.300 393.972 o
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12 8 1 426.246 370.545 17.748 9.046 o
12 8 2 359.364 299.106 15.337 12.583 o
12 8 3 241.904 243.722 15.584 20.142 o
12 8 4 7.441 12.868 4.005 812.894 o
12 8 5 337.304 300.667 21.137 11.642 o
12 8 6 5.225 2.549 3.217 1390.340 o
12 8 7 274.715 268.743 16.137 16.927 o
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12 9 1 1844.340 1831.600 60.418 0.533 o
12 9 2 67.294 57.748 7.242 142.131 o
12 9 3 1749.410 1778.020 79.158 0.533 o
12 9 4 139.145 116.444 11.624 49.613 o
12 9 5 205.439 237.973 32.020 11.737 o
12 9 6 2.519 2.310 3.270 1502.430 o
12 10 0 19.102 12.890 4.003 625.244 o
12 10 1 69.621 68.315 6.685 140.495 o
12 10 2 55.580 46.909 5.445 209.678 o
12 10 3 81.162 71.334 8.297 107.117 o
12 10 4 25.837 16.212 10.339 146.963 o
12 10 5 31.983 36.211 7.414 214.267 o
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12 11 1 731.537 698.787 26.800 3.209 o
12 11 2 40.536 34.706 8.432 169.535 o
12 11 3 1394.270 1361.360 54.707 0.891 o
13 1 0 1169.440 1178.330 18.323 1.399 o
13 1 1 2138.320 2203.530 27.440 0.427 o
13 1 2 728.772 770.773 13.841 3.339 o
13 1 3 809.006 818.695 16.014 2.802 o
13 1 4 1636.430 1753.960 69.975 0.602 o
13 1 5 95.015 94.270 5.990 104.840 o
13 1 6 4427.600 5060.760 116.470 0.090 o
13 1 7 329.103 364.763 27.256 9.304 o
13 1 8 174.192 204.418 11.874 33.052 o
13 1 9 317.546 308.639 31.118 9.053 o
13 2 0 719.585 717.967 13.195 3.557 o
13 2 1 1311.650 1391.520 18.872 1.087 o
13 2 2 554.200 543.536 11.540 5.845 o
13 2 3 597.638 643.912 16.893 4.627 o
13 2 4 354.341 339.381 10.895 13.012 o
13 2 5 1102.190 1183.760 36.023 1.393 o
13 2 6 59.900 56.121 5.559 186.520 o
13 2 7 451.113 484.244 28.804 6.142 o
13 2 8 150.076 144.073 11.924 42.890 o
13 2 9 468.349 359.430 28.702 6.729 o
13 3 0 466.880 449.360 13.983 7.808 o
13 3 1 304.951 309.083 9.901 16.455 o
13 3 2 865.714 834.037 18.602 2.516 o
13 3 3 14.800 18.276 3.200 811.008 o
13 3 4 1576.780 1733.970 40.460 0.709 o
13 3 5 313.965 324.840 26.816 10.201 o
13 3 6 279.769 272.247 14.241 17.447 o
13 3 7 57.162 62.577 6.609 164.457 o
13 3 8 125.418 122.552 16.118 38.812 o
13 3 9 38.788 37.457 8.481 168.770 o
13 4 0 300.345 345.392 15.126 14.120 o
13 4 1 214.602 210.285 10.188 28.787 o
13 4 2 211.597 228.481 9.973 28.184 o
13 4 3 139.975 151.347 9.468 50.684 o
13 4 4 201.229 207.340 11.331 29.628 o
13 4 5 473.122 483.265 24.402 6.365 o
13 4 6 39.387 32.806 7.889 187.965 o
13 4 7 696.393 816.223 37.570 2.774 o
13 4 8 178.405 197.802 14.335 29.531 o
13 4 9 140.289 161.468 15.181 35.778 o
13 5 0 23.543 19.668 3.843 551.827 o
13 5 1 679.442 652.281 22.089 3.786 o
13 5 2 322.783 309.061 15.953 13.667 o
13 5 3 230.955 213.690 13.337 23.997 o
13 5 4 743.976 657.227 29.454 3.167 o
13 5 5 234.509 224.633 16.122 20.999 o
13 5 6 362.264 340.760 45.310 5.454 o
13 5 7 117.190 152.721 11.089 52.370 o
13 5 8 137.675 127.189 11.935 47.682 o
13 6 0 255.217 258.833 13.811 19.750 o
13 6 1 304.892 291.295 13.151 15.903 o
13 6 2 1151.550 1074.880 36.803 1.394 o
13 6 3 60.036 64.282 8.013 134.814 o
13 6 4 334.189 318.921 14.278 13.480 o
13 6 5 151.673 134.071 11.271 45.248 o
13 6 6 26.831 25.918 12.828 98.591 o
13 6 7 40.350 36.667 5.597 263.809 o
13 6 8 36.018 44.297 6.522 228.809 o
13 7 0 1110.250 1167.310 57.398 1.211 o
13 7 1 1439.330 1402.480 51.108 0.860 o
13 7 2 1357.590 1292.200 41.098 1.011 o
13 7 3 1047.980 993.481 74.076 1.193 o
13 7 4 723.954 671.739 23.300 3.423 o
13 7 5 552.259 523.564 23.959 5.251 o
13 7 6 214.891 204.538 15.914 23.589 o
13 7 7 250.460 297.996 20.798 15.040 o
13 8 0 97.465 97.372 18.263 38.556 o
13 8 1 732.033 721.061 26.959 3.147 o
13 8 2 511.657 483.391 20.482 6.229 o
13 8 3 96.104 93.110 11.781 66.075 o
13 8 4 733.791 720.632 36.181 2.858 o
13 8 5 73.200 63.226 6.196 146.038 o
13 8 6 189.329 193.070 14.004 28.920 o
13 9 0 23.067 22.493 5.239 395.020 o
13 9 1 1135.230 1161.290 41.528 1.321 o
13 9 2 410.913 327.795 18.221 9.865 o
13 9 3 340.620 348.180 32.450 8.001 o
13 9 4 239.912 223.317 16.048 20.702 o
13 9 5 210.215 222.476 20.832 18.931 o
13 10 0 617.459 624.184 37.729 3.550 o
13 10 1 43.381 42.481 6.188 224.209 o
13 10 2 151.566 128.980 9.796 49.707 o
13 10 3 227.841 202.319 15.014 23.370 o
13 10 4 423.903 373.453 19.895 8.722 o
13 11 0 290.622 256.867 16.300 16.302 o
13 11 1 71.283 55.067 6.960 143.041 o
13 11 2 7.236 8.677 5.162 576.014 o
14 0 0 951.410 1000.990 22.926 1.964 o
14 0 1 2488.810 2523.060 45.457 0.314 o
14 0 2 316.929 303.605 10.325 15.805 o
14 0 3 5059.750 5226.070 97.037 0.076 o
14 0 4 3093.510 3316.980 86.044 0.189 o
14 0 5 2801.300 3451.740 192.752 0.155 o
14 0 6 364.328 384.331 25.657 8.760 o
14 0 7 570.921 676.299 67.566 2.259 o
14 0 8 416.277 446.377 28.116 6.932 o
14 0 9 1150.880 1231.780 225.935 0.289 o
14 1 0 9.196 12.864 1.735 1727.010 o
14 1 1 224.800 211.361 5.588 30.719 o
14 1 2 2.060 0.939 1.544 5289.540 o
14 1 3 99.572 109.743 5.045 99.641 o
14 1 4 332.781 339.709 11.855 13.722 o
14 1 5 1352.670 1570.080 43.118 0.894 o
14 1 6 87.575 87.037 8.432 94.877 o
14 1 7 29.261 32.967 5.691 306.799 o
14 1 8 105.100 117.893 9.622 68.820 o
14 1 9 66.609 63.129 7.811 131.111 o
14 2 0 7.013 16.783 2.149 1517.100 o
14 2 1 2330.860 2325.450 33.060 0.367 o
14 2 2 130.160 137.737 5.313 68.647 o
14 2 3 1223.860 1222.810 26.727 1.257 o
14 2 4 86.385 105.121 6.037 107.491 o
14 2 5 986.132 1105.900 35.703 1.648 o
14 2 6 439.926 500.657 19.137 7.306 o
14 2 7 518.147 575.058 25.393 5.230 o
14 2 8 0.461 -1.968 3.847 1235.410 o
14 2 9 198.954 149.993 12.334 32.772 o
14 3 0 117.319 123.881 8.318 67.886 o
14 3 1 1870.100 1880.390 36.680 0.552 o
14 3 2 133.639 120.557 5.598 70.472 o
14 3 3 1400.820 1475.680 37.090 0.914 o
14 3 4 910.491 990.552 26.204 2.046 o
14 3 5 962.099 1104.170 45.967 1.574 o
14 3 6 373.893 378.580 20.216 9.762 o
14 3 7 1021.350 1148.170 50.353 1.401 o
14 3 8 108.957 117.322 15.004 45.422 o
14 4 0 1774.920 2015.180 66.053 0.515 o
14 4 1 1555.620 1631.140 45.518 0.736 o
14 4 2 399.608 394.621 14.066 9.986 o
14 4 3 1505.340 1496.840 45.619 0.805 o
14 4 4 1108.350 1050.080 40.866 1.441 o
14 4 5 116.293 115.564 13.431 49.453 o
14 4 6 14.557 15.427 6.421 350.910 o
14 4 7 94.448 103.859 9.113 80.384 o
14 5 0 576.278 534.311 34.992 4.227 o
14 5 1 4464.650 4505.940 108.656 0.097 o
14 5 2 720.963 776.977 30.152 2.977 o
14 5 3 289.815 278.917 17.358 15.304 o
14 5 4 367.759 356.414 20.024 10.249 o
14 5 5 1274.020 1251.840 148.316 0.501 o
14 5 6 180.395 195.686 16.767 26.264 o
14 5 7 715.243 741.776 35.811 2.902 o
14 5 8 56.592 59.622 10.060 110.369 o
14 6 0 424.064 431.996 27.692 6.985 o
14 6 1 1427.190 1463.030 52.601 0.842 o
14 6 2 855.259 870.721 35.541 2.215 o
14 6 3 108.861 107.379 19.370 33.737 o
14 6 4 4.282 5.239 4.088 932.119 o
14 6 5 307.223 302.401 17.178 14.050 o
14 6 6 180.110 177.765 15.309 29.186 o
14 6 7 393.903 404.717 22.664 8.547 o
14 7 0 364.488 340.115 24.290 9.534 o
14 7 1 884.487 914.640 37.136 2.052 o
14 7 2 45.661 27.285 7.763 185.823 o
14 7 3 1088.140 1062.370 50.219 1.370 o
14 7 4 11.248 17.642 4.861 546.837 o
14 7 5 273.155 260.467 13.070 18.822 o
14 7 6 155.472 149.892 12.962 38.911 o
14 7 7 135.591 134.967 10.622 51.096 o
14 8 0 269.511 226.883 19.329 16.615 o
14 8 1 206.715 185.012 13.752 27.647 o
14 8 2 38.763 41.597 5.727 255.590 o
14 8 3 167.697 144.590 14.268 34.725 o
14 8 4 71.897 72.723 14.218 62.819 o
14 8 5 114.949 125.581 10.455 59.719 o
14 8 6 39.936 42.828 6.678 215.684 o
14 9 0 201.985 199.280 16.818 24.045 o
14 9 1 118.269 119.416 10.449 59.663 o
14 9 2 209.617 209.528 13.248 26.483 o
14 9 3 166.532 169.441 18.041 27.167 o
14 9 4 4.548 8.728 7.451 310.535 o
14 10 0 64.622 47.810 7.503 147.796 o
14 10 1 46.313 41.299 4.778 266.950 o
14 10 2 229.246 205.750 16.764 21.598 o
14 10 3 26.370 35.159 8.951 173.664 o
14 10 4 106.229 111.888 13.309 52.859 o
14 11 0 248.725 200.261 18.218 19.287 o
14 11 1 180.766 160.687 11.190 36.624 o
15 1 0 39.838 38.771 2.817 391.437 o
15 1 1 74.812 80.393 4.162 155.667 o
15 1 2 0.853 1.548 1.696 5163.310 o
15 1 3 2217.100 2359.630 49.702 0.376 o
15 1 4 2696.300 2868.220 77.165 0.248 o
15 1 5 1584.260 1751.680 47.118 0.685 o
15 1 6 280.272 304.672 18.830 14.513 o
15 1 7 336.161 397.009 22.396 9.986 o
15 1 8 140.977 154.424 9.347 50.251 o
15 1 9 95.362 77.995 8.933 88.736 o
15 2 0 154.122 155.816 6.017 53.236 o
15 2 1 468.567 444.285 10.902 8.086 o
15 2 2 2862.390 2925.020 39.791 0.241 o
15 2 3 784.329 827.837 17.216 2.871 o
15 2 4 370.436 391.035 18.073 10.128 o
15 2 5 711.788 807.739 26.420 3.053 o
15 2 6 642.210 654.263 22.587 4.011 o
15 2 7 102.593 97.341 9.853 73.419 o
15 2 8 415.285 287.711 20.945 9.709 o
15 3 0 482.182 498.294 21.089 6.475 o
15 3 1 1137.390 1206.430 27.463 1.382 o
15 3 2 1222.870 1210.610 24.882 1.275 o
15 3 3 505.045 532.736 21.800 5.889 o
15 3 4 902.677 950.574 37.926 1.952 o
15 3 5 359.484 419.154 27.161 8.215 o
15 3 6 1444.830 1569.360 96.491 0.622 o
15 3 7 232.475 262.044 25.848 13.785 o
15 4 0 2863.160 2877.750 80.963 0.228 o
15 4 1 904.466 902.016 29.865 2.131 o
15 4 2 194.722 194.751 9.605 33.462 o
15 4 3 173.037 157.694 13.891 33.624 o
15 4 4 30.495 30.809 6.414 267.527 o
15 4 5 303.110 300.319 26.365 10.912 o
15 4 6 136.102 144.152 16.991 33.757 o
15 4 7 562.852 564.680 29.446 4.588 o
15 5 0 113.630 85.732 15.523 45.773 o
15 5 1 374.114 412.476 21.781 9.046 o
15 5 2 904.183 926.523 37.099 1.990 o
15 5 3 7.257 0.810 4.214 870.058 o
15 5 4 40.869 34.995 6.408 232.522 o
15 5 5 419.761 386.851 35.466 6.177 o
15 5 6 284.067 250.207 18.535 15.729 o
15 5 7 107.799 101.081 10.279 67.967 o
15 6 0 792.146 749.840 39.796 2.491 o
15 6 1 355.519 314.323 18.558 11.592 o
15 6 2 859.454 826.501 34.172 2.293 o
15 6 3 70.775 65.786 10.097 98.046 o
15 6 4 475.262 446.359 22.365 6.816 o
15 6 5 7.111 6.691 3.858 934.266 o
15 6 6 209.907 230.268 17.012 21.930 o
15 6 7 16.535 21.740 5.013 464.019 o
15 7 0 185.970 165.881 15.963 28.284 o
15 7 1 674.491 675.794 29.855 3.460 o
15 7 2 55.914 52.243 7.292 161.002 o
15 7 3 1527.880 1379.730 86.403 0.668 o
15 7 4 89.114 86.902 10.779 76.397 o
15 7 5 611.544 600.714 25.114 4.318 o
15 7 6 99.345 86.225 9.102 82.654 o
15 8 0 111.905 107.757 12.848 53.756 o
15 8 1 116.690 121.596 10.803 58.416 o
15 8 2 285.835 255.597 15.507 16.978 o
15 8 3 79.812 67.727 13.978 62.755 o
15 8 4 209.863 186.779 21.211 19.666 o
15 8 5 490.643 444.545 23.426 6.494 o
15 8 6 311.159 277.298 22.210 12.499 o
15 9 0 319.265 302.005 36.628 7.678 o
15 9 1 256.710 235.992 17.863 17.945 o
15 9 2 82.198 73.463 8.017 108.188 o
15 9 3 128.086 121.209 16.265 38.128 o
15 9 4 41.260 48.836 9.517 136.335 o
15 10 0 7.571 -2.386 4.401 810.430 o
15 10 1 0.818 -4.335 4.153 1052.920 o
15 10 2 510.137 519.851 36.429 4.645 o
15 10 3 544.394 501.519 34.389 4.621 o
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16 0 4 506.677 544.445 25.833 5.471 o
16 0 5 1460.900 1644.450 105.062 0.570 o
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16 0 7 192.607 210.510 16.775 24.423 o
16 0 8 77.663 67.082 15.275 56.158 o
16 1 0 13.342 13.527 2.074 1270.120 o
16 1 1 369.871 356.369 9.682 12.266 o
16 1 2 647.684 681.336 13.714 4.162 o
16 1 3 438.038 471.122 13.418 8.222 o
16 1 4 877.146 1005.230 25.972 2.118 o
16 1 5 827.897 951.571 33.566 2.215 o
16 1 6 377.351 458.485 23.332 8.228 o
16 1 7 157.869 177.301 12.647 36.673 o
16 1 8 147.261 135.965 12.894 41.987 o
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16 2 1 287.868 288.893 9.010 18.487 o
16 2 2 86.724 98.551 4.487 122.211 o
16 2 3 634.692 634.341 17.206 4.343 o
16 2 4 34.539 34.718 5.383 298.856 o
16 2 5 275.383 298.658 13.974 17.039 o
16 2 6 11.181 10.722 3.997 765.544 o
16 2 7 228.156 187.144 24.765 15.989 o
16 2 8 9.522 -0.094 5.314 566.508 o
16 3 0 46.614 43.495 5.410 240.027 o
16 3 1 554.661 582.878 21.558 5.087 o
16 3 2 666.057 675.769 21.476 3.817 o
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16 3 4 193.848 214.445 14.829 26.241 o
16 3 5 101.750 100.606 12.411 59.660 o
16 3 6 116.519 116.651 13.075 50.538 o
16 3 7 460.639 479.700 36.507 5.201 o
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16 4 1 2385.020 2431.160 79.341 0.315 o
16 4 2 341.917 367.153 15.562 11.923 o
16 4 3 595.190 620.481 28.261 4.201 o
16 4 4 28.607 28.292 5.941 303.928 o
16 4 5 314.233 298.091 21.654 12.253 o
16 4 6 7.788 7.966 5.212 564.945 o
16 4 7 805.896 780.392 36.032 2.492 o
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16 5 1 3092.260 3171.820 100.092 0.189 o
16 5 2 56.072 41.709 6.989 175.875 o
16 5 3 39.669 40.904 9.481 142.461 o
16 5 4 118.553 101.568 10.158 64.103 o
16 5 5 46.264 42.964 8.233 160.988 o
16 5 6 131.524 114.119 11.712 51.697 o
16 5 7 106.186 110.104 9.971 68.303 o
16 6 0 493.032 535.920 72.273 2.368 o
16 6 1 792.974 764.597 32.663 2.647 o
16 6 2 446.822 436.362 22.363 7.339 o
16 6 3 944.039 927.480 57.405 1.585 o
16 6 4 202.363 205.236 13.832 26.910 o
16 6 5 255.634 245.721 14.534 19.762 o
16 6 6 2.515 4.876 4.074 983.820 o
16 6 7 808.126 834.778 35.378 2.413 o
16 7 0 0.437 1.863 4.130 1049.690 o
16 7 1 593.099 563.702 26.006 4.562 o
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16 7 3 170.266 193.389 23.209 19.840 o
16 7 4 46.140 39.980 10.241 123.008 o
16 7 5 539.143 483.998 20.881 5.844 o
16 7 6 253.812 258.271 15.601 18.811 o
16 8 0 101.628 103.147 15.726 45.670 o
16 8 1 598.831 558.982 25.085 4.587 o
16 8 2 107.866 104.404 9.132 73.164 o
16 8 3 79.196 66.913 12.968 69.471 o
16 8 4 343.321 286.898 25.810 10.253 o
16 8 5 595.307 525.369 25.114 4.759 o
16 9 0 163.889 154.165 13.240 36.505 o
16 9 1 480.374 461.611 34.375 5.331 o
16 9 2 106.222 93.286 7.972 83.667 o
16 9 3 1861.180 1736.320 95.568 0.468 o
16 9 4 605.471 553.318 36.531 3.883 o
16 10 0 38.691 31.269 9.492 148.037 o
16 10 1 30.443 24.171 4.737 386.506 o
17 1 0 1190.800 1210.650 21.157 1.333 o
17 1 1 1390.430 1449.150 25.927 0.967 o
17 1 2 1364.090 1404.750 29.173 1.001 o
17 1 3 1768.400 1829.660 38.727 0.599 o
17 1 4 1601.500 1805.200 44.051 0.670 o
17 1 5 317.741 391.058 21.822 10.693 o
17 1 6 471.971 460.724 29.427 5.964 o
17 1 7 130.770 133.992 13.567 43.783 o
17 1 8 23.730 13.290 4.426 509.773 o
17 2 0 501.738 517.767 14.043 6.621 o
17 2 1 1377.310 1444.860 29.808 0.969 o
17 2 2 353.595 359.055 14.942 11.800 o
17 2 3 709.144 760.953 19.982 3.348 o
17 2 4 1001.050 1104.890 30.134 1.676 o
17 2 5 175.492 209.590 12.749 31.282 o
17 2 6 98.215 105.331 9.928 73.173 o
17 2 7 178.286 139.744 13.392 35.057 o
17 2 8 16.703 14.116 6.152 368.143 o
17 3 0 65.991 73.638 7.686 127.737 o
17 3 1 1039.320 1047.450 32.253 1.638 o
17 3 2 796.967 842.579 24.361 2.666 o
17 3 3 527.489 537.530 25.797 5.294 o
17 3 4 101.984 103.247 10.184 70.503 o
17 3 5 481.575 526.826 51.917 3.565 o
17 3 6 25.860 25.759 6.620 278.766 o
17 4 0 97.894 108.923 12.800 57.746 o
17 4 1 1564.540 1534.630 54.639 0.731 o
17 4 2 448.574 481.419 18.329 7.411 o
17 4 3 31.035 31.274 6.497 261.148 o
17 4 4 218.608 235.906 15.496 22.308 o
17 4 5 708.207 710.994 36.780 2.961 o
17 4 6 96.306 115.108 11.559 63.213 o
17 4 7 593.899 647.020 42.556 3.361 o
17 5 0 75.884 75.328 11.052 83.509 o
17 5 1 597.010 672.546 29.727 3.935 o
17 5 2 61.462 55.015 7.574 145.970 o
17 5 3 551.541 559.100 25.979 4.945 o
17 5 4 33.901 36.763 6.445 247.449 o
17 5 5 229.991 225.200 13.898 23.094 o
17 5 6 112.984 110.229 10.855 61.452 o
17 5 7 85.784 72.089 10.413 84.454 o
17 6 0 524.339 552.857 54.441 3.179 o
17 6 1 1155.570 1173.690 45.230 1.258 o
17 6 2 771.443 820.762 33.695 2.598 o
17 6 3 169.804 170.768 22.338 21.420 o
17 6 4 171.519 157.570 12.906 35.572 o
17 6 5 79.434 97.733 8.348 97.606 o
17 6 6 144.539 136.758 11.146 46.984 o
17 7 0 708.218 757.975 38.946 2.795 o
17 7 1 587.552 569.964 25.745 4.597 o
17 7 2 131.464 120.404 11.458 51.691 o
17 7 3 345.251 318.042 29.849 8.791 o
17 7 4 178.962 169.788 19.555 24.067 o
17 7 5 488.107 491.453 20.038 6.538 o
17 8 0 169.726 189.454 18.282 25.620 o
17 8 1 5.387 1.824 3.170 1433.080 o
17 8 2 165.302 152.265 10.514 41.739 o
17 8 3 271.420 262.535 24.617 13.076 o
17 8 4 260.634 251.014 22.340 14.804 o
17 9 0 41.251 33.347 6.547 228.507 o
17 9 1 54.404 53.852 7.285 162.212 o
17 9 2 435.708 392.434 30.071 6.748 o
17 9 3 243.420 215.977 19.605 18.142 o
18 0 0 1208.960 1180.820 31.704 1.278 o
18 0 1 2237.420 2388.660 60.493 0.360 o
18 0 2 300.630 283.048 13.307 16.308 o
18 0 3 2918.700 3091.920 85.103 0.212 o
18 0 4 549.092 597.436 27.564 4.691 o
18 0 5 901.906 1120.760 73.605 1.283 o
18 0 6 185.919 168.039 22.850 20.032 o
18 0 7 169.114 156.478 19.453 25.535 o
18 1 0 237.255 247.351 8.462 25.059 o
18 1 1 248.512 235.172 8.925 24.238 o
18 1 2 471.260 466.124 13.453 7.612 o
18 1 3 373.579 394.422 13.184 10.897 o
18 1 4 43.905 45.283 4.961 261.728 o
18 1 5 580.303 597.142 27.761 4.428 o
18 1 6 71.258 59.087 9.843 102.721 o
18 1 7 17.985 16.112 5.837 386.136 o
18 2 0 1075.910 1107.360 29.776 1.541 o
18 2 1 1753.540 1789.570 35.520 0.619 o
18 2 2 13.602 17.654 2.849 936.186 o
18 2 3 1622.200 1749.330 52.100 0.655 o
18 2 4 57.535 56.765 6.919 162.490 o
18 2 5 265.473 269.307 16.907 17.035 o
18 2 6 451.800 438.484 29.485 6.328 o
18 2 7 356.807 254.462 19.971 12.123 o
18 3 0 3023.920 3119.750 85.531 0.202 o
18 3 1 2407.130 2492.920 63.022 0.320 o
18 3 2 50.365 55.253 5.784 203.430 o
18 3 3 91.552 93.820 25.157 24.130 o
18 3 4 217.217 211.812 17.728 21.444 o
18 3 5 437.791 453.923 38.423 5.295 o
18 3 6 170.615 216.475 22.580 19.800 o
18 4 0 557.938 573.059 32.842 4.365 o
18 4 1 450.537 469.320 23.542 6.876 o
18 4 2 460.127 427.587 18.962 7.610 o
18 4 3 1522.730 1552.560 103.465 0.571 o
18 4 4 7.732 11.321 4.616 666.481 o
18 4 5 531.117 523.332 41.075 4.119 o
18 4 6 59.264 51.911 11.635 92.310 o
18 5 0 212.571 209.772 18.261 21.383 o
18 5 1 1602.270 1660.010 57.596 0.671 o
18 5 2 186.123 183.225 13.440 30.692 o
18 5 3 610.651 579.721 32.133 4.022 o
18 5 4 112.799 113.509 9.931 65.046 o
18 5 5 50.903 42.256 7.741 166.252 o
18 5 6 249.757 258.285 22.928 14.784 o
18 6 0 3.032 1.064 5.464 589.431 o
18 6 1 483.628 469.883 22.774 6.485 o
18 6 2 233.523 206.725 13.879 23.631 o
18 6 3 342.749 320.032 30.349 8.695 o
18 6 4 48.555 39.184 8.484 154.809 o
18 6 5 77.784 82.180 9.046 98.174 o
18 6 6 68.309 70.753 10.174 97.229 o
18 7 0 48.886 53.264 8.333 148.826 o
18 7 1 302.349 303.702 16.725 14.403 o
18 7 2 59.010 46.792 6.275 182.202 o
18 7 3 329.745 304.828 27.664 9.820 o
18 7 4 103.797 98.276 13.744 53.417 o
18 8 0 253.873 266.973 17.935 17.180 o
18 8 1 30.224 23.521 5.269 350.655 o
18 8 2 6.738 2.229 3.257 1300.940 o
18 8 3 554.473 567.319 38.585 4.019 o
18 9 0 283.345 308.199 17.587 14.822 o
18 9 1 54.836 44.756 5.916 201.811 o
19 1 0 232.791 221.418 8.666 26.966 o
19 1 1 13.755 13.496 2.676 1047.800 o
19 1 2 27.436 33.587 3.513 473.226 o
19 1 3 878.838 896.698 31.103 2.190 o
19 1 4 76.163 88.013 7.821 109.082 o
19 1 5 298.346 305.564 17.643 14.191 o
19 1 6 262.346 247.186 18.203 17.105 o
19 2 0 165.605 172.609 11.041 38.594 o
19 2 1 914.063 910.365 22.484 2.190 o
19 2 2 658.704 670.213 18.053 3.998 o
19 2 3 88.190 94.663 9.672 82.608 o
19 2 4 423.510 412.186 25.734 7.437 o
19 2 5 347.003 393.004 33.999 7.264 o
19 2 6 77.545 86.528 13.241 65.046 o
19 3 0 1227.410 1203.240 65.737 1.015 o
19 3 1 97.232 114.481 10.669 67.534 o
19 3 2 389.896 397.329 18.017 9.552 o
19 3 3 236.490 253.665 21.554 16.252 o
19 3 4 341.565 386.456 24.444 9.492 o
19 3 5 145.488 120.380 17.194 33.647 o
19 3 6 218.716 249.698 23.091 16.179 o
19 4 0 28.328 40.010 8.409 183.849 o
19 4 1 515.833 550.639 25.609 5.361 o
19 4 2 250.085 266.173 14.092 19.692 o
19 4 3 44.755 56.242 9.280 133.800 o
19 4 4 26.046 38.391 7.494 221.231 o
19 4 5 141.619 136.460 17.666 32.183 o
19 4 6 33.761 34.728 8.271 183.876 o
19 5 0 208.836 208.470 37.707 9.542 o
19 5 1 182.222 182.825 13.116 31.703 o
19 5 2 531.813 499.307 23.237 5.655 o
19 5 3 815.512 937.704 43.634 2.073 o
19 5 4 508.794 491.434 26.865 5.642 o
19 5 5 253.236 256.115 16.391 18.445 o
19 5 6 109.282 86.109 11.408 64.526 o
19 6 0 79.156 99.453 11.449 73.513 o
19 6 1 8.054 4.779 4.019 878.340 o
19 6 2 42.416 40.624 5.913 238.947 o
19 6 3 142.686 131.922 17.803 32.051 o
19 6 4 31.971 39.323 12.321 100.389 o
19 6 5 115.039 104.641 12.873 53.229 o
19 7 0 47.919 38.431 7.114 190.356 o
19 7 1 436.921 451.362 20.423 7.631 o
19 7 2 298.725 300.274 16.344 14.792 o
19 7 3 1053.450 992.492 60.385 1.348 o
19 7 4 290.501 262.058 21.955 13.603 o
19 8 0 15.777 14.416 4.153 633.202 o
19 8 1 120.547 99.564 9.247 67.840 o
19 8 2 274.942 281.233 23.162 13.288 o
20 0 0 2104.290 2067.750 60.001 0.425 o
20 0 1 760.084 755.531 27.742 2.919 o
20 0 2 770.202 770.362 28.082 2.837 o
20 0 3 906.806 939.652 45.028 1.841 o
20 0 4 78.452 91.698 10.612 81.609 o
20 0 5 130.207 159.153 18.635 30.337 o
20 1 0 79.016 83.874 5.588 131.406 o
20 1 1 253.194 237.668 8.953 23.612 o
20 1 2 621.835 579.351 15.289 4.762 o
20 1 3 281.101 288.074 14.585 16.745 o
20 1 4 214.764 209.909 14.987 24.241 o
20 1 5 499.262 559.290 41.227 4.193 o
20 2 0 2.423 4.011 2.925 1757.180 o
20 2 1 77.061 66.772 5.378 148.696 o
20 2 2 768.272 738.714 18.998 3.121 o
20 2 3 27.335 34.473 6.142 285.927 o
20 2 4 598.468 624.616 32.538 3.934 o
20 2 5 247.690 240.032 24.010 14.631 o
20 2 6 29.228 34.100 8.115 196.543 o
20 3 0 501.976 531.211 56.336 3.184 o
20 3 1 202.887 227.785 14.920 24.582 o
20 3 2 505.913 509.691 20.555 6.126 o
20 3 3 507.164 535.779 30.143 5.143 o
20 3 4 189.220 187.753 23.089 19.098 o
20 3 5 232.958 261.364 24.550 14.484 o
20 3 6 223.814 247.791 21.256 17.204 o
20 4 0 16.458 14.363 5.689 413.761 o
20 4 1 550.842 574.175 25.746 4.898 o
20 4 2 401.283 384.612 16.845 9.628 o
20 4 3 195.976 193.194 15.848 25.956 o
20 4 4 160.376 165.217 18.303 27.576 o
20 4 5 384.746 376.211 29.733 7.655 o
20 5 0 35.861 37.604 7.514 201.791 o
20 5 1 281.072 289.289 16.286 15.957 o
20 5 2 365.466 379.886 18.740 10.277 o
20 5 3 205.868 224.043 24.235 16.520 o
20 5 4 530.811 510.109 26.082 5.377 o
20 5 5 41.758 34.348 7.598 191.322 o
20 6 0 15.406 16.558 5.172 472.827 o
20 6 1 494.975 526.705 22.713 5.972 o
20 6 2 26.667 20.687 4.342 460.436 o
20 6 3 575.680 599.589 41.513 3.625 o
20 6 4 19.471 21.085 6.759 297.916 o
20 7 0 335.892 358.908 20.621 10.956 o
20 7 1 151.148 151.013 13.113 39.277 o
20 7 2 6.228 6.549 3.911 937.670 o
20 7 3 44.345 41.942 8.827 150.757 o
21 1 0 256.138 245.797 11.051 21.789 o
21 1 1 1045.140 1133.250 27.693 1.588 o
21 1 2 968.884 983.745 34.077 1.821 o
21 1 3 825.222 940.586 35.955 2.194 o
21 1 4 680.852 736.752 33.356 3.146 o
21 1 5 263.593 315.064 26.706 11.640 o
21 2 0 29.615 24.506 4.179 436.383 o
21 2 1 621.196 635.603 19.476 4.361 o
21 2 2 1.425 0.924 2.605 2433.130 o
21 2 3 452.844 524.871 29.009 5.863 o
21 2 4 315.143 363.063 33.970 7.927 o
21 2 5 605.766 672.938 44.542 3.152 o
21 3 0 222.999 257.652 21.413 16.894 o
21 3 1 444.298 513.802 23.517 6.647 o
21 3 2 22.868 28.865 4.604 432.977 o
21 3 3 214.618 266.647 18.574 19.084 o
21 3 4 412.719 424.707 23.488 7.863 o
21 3 5 106.288 101.699 13.205 54.610 o
21 4 0 201.286 227.880 17.433 22.311 o
21 4 1 1138.220 1309.220 45.811 1.196 o
21 4 2 380.279 394.769 18.850 9.672 o
21 4 3 495.072 538.950 36.149 4.711 o
21 4 4 182.164 183.820 22.010 20.635 o
21 4 5 104.707 94.833 12.078 61.241 o
21 5 0 80.326 72.302 9.292 97.526 o
21 5 1 125.643 113.373 9.253 62.797 o
21 5 2 44.489 47.155 5.857 226.107 o
21 5 3 97.360 87.984 13.864 55.847 o
21 5 4 55.261 49.997 6.442 182.535 o
21 6 0 171.742 164.085 13.152 34.589 o
21 6 1 549.051 553.311 33.145 4.483 o
21 6 2 309.987 279.367 16.891 14.544 o
21 6 3 514.532 558.217 36.909 4.434 o
21 7 0 150.569 155.065 11.592 42.363 o
22 0 0 84.585 93.737 11.172 74.257 o
22 0 1 1348.820 1433.560 51.104 0.914 o
22 0 2 430.880 439.297 20.863 7.789 o
22 0 3 472.625 540.892 40.718 4.467 o
22 0 4 309.528 323.227 27.273 10.185 o
22 1 0 146.958 124.601 9.054 53.787 o
22 1 1 356.006 363.183 13.262 12.004 o
22 1 2 27.300 25.569 5.257 361.322 o
22 1 3 1.279 0.634 3.539 1401.600 o
22 1 4 116.422 121.303 10.831 58.445 o
22 1 5 51.370 57.514 9.458 124.087 o
22 2 0 519.201 564.514 29.075 4.988 o
22 2 1 844.921 928.198 26.959 2.309 o
22 2 2 214.332 224.059 13.480 24.998 o
22 2 3 398.836 400.995 23.840 8.278 o
22 2 4 236.460 248.587 16.008 20.066 o
22 3 0 3.293 11.126 5.419 553.147 o
22 3 1 245.788 302.770 23.943 13.579 o
22 3 2 330.840 332.308 17.808 12.334 o
22 3 3 186.718 230.340 15.825 25.076 o
22 3 4 291.990 287.203 17.140 15.096 o
22 4 0 33.698 46.350 8.863 159.959 o
22 4 1 84.828 87.608 7.713 102.875 o
22 4 2 294.653 336.984 16.017 14.260 o
22 4 3 69.921 70.154 7.919 122.369 o
22 5 0 45.885 57.894 14.175 72.593 o
22 5 1 156.702 202.331 14.164 32.320 o
22 5 2 89.701 89.885 8.556 91.433 o
22 5 3 502.542 503.492 33.956 4.989 o
22 6 0 477.120 493.410 24.112 6.276 o
22 6 1 41.155 42.126 8.397 164.532 o
23 1 0 89.361 85.802 7.939 98.070 o
23 1 1 27.933 29.215 4.935 371.592 o
23 1 2 169.762 152.133 12.698 36.697 o
23 1 3 50.453 52.315 10.116 116.900 o
23 1 4 269.347 294.838 23.745 12.992 o
23 2 0 34.642 35.373 5.288 302.026 o
23 2 1 206.412 210.529 29.155 13.563 o
23 2 2 189.330 195.058 13.272 29.722 o
23 2 3 62.867 69.645 7.841 131.214 o
23 3 0 30.308 16.945 6.708 273.804 o
23 3 1 136.268 135.352 11.494 48.294 o
23 3 2 19.633 19.693 6.537 314.654 o
23 3 3 86.841 102.208 9.131 85.085 o
23 4 0 15.240 24.596 5.480 412.534 o
23 4 1 252.035 280.245 23.907 13.775 o
23 4 2 26.580 22.393 6.749 274.581 o
23 5 0 247.938 234.083 14.438 20.830 o
24 0 0 1598.170 1477.650 83.270 0.630 o
24 1 0 131.741 121.345 8.624 61.148 o
24 1 1 7.599 2.301 4.855 670.230 o
24 2 0 351.026 362.632 19.074 10.854 o
24 2 1 210.019 249.424 22.293 17.129 o
24 3 0 116.151 102.058 13.495 50.879 o
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.691
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,z+1/2
4 x+1/2,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S25 S -0.23397(3) -0.32065(6) -0.53962(9) 0.0201(2) Uani 1.000000 .
Cl16 Cl 0.01837(4) -0.27241(7) -1.00820(9) 0.0283(2) Uani 1.000000 .
F27 F -0.30251(9) 0.17979(16) -1.0734(2) 0.0280(5) Uani 1.000000 .
O17 O 0.08416(11) -0.1251(2) -0.7956(3) 0.0376(6) Uani 1.000000 .
O26 O -0.28809(11) -0.2767(2) -0.4477(2) 0.0245(5) Uani 1.000000 .
C8 C -0.25902(15) -0.1268(2) -0.7309(3) 0.0193(6) Uani 1.000000 .
O28 O -0.31696(10) -0.1431(2) -0.7130(3) 0.0259(5) Uani 1.000000 .
C19 C -0.06999(15) -0.2085(3) -0.4620(3) 0.0236(7) Uani 1.000000 .
H19 H -0.09065(15) -0.1435(3) -0.4159(3) 0.0283(8) Uiso 1.000000 R
C32 C -0.32185(17) -0.5976(3) -0.8351(4) 0.0304(8) Uani 1.000000 .
H32 H -0.33989(17) -0.6576(3) -0.8941(4) 0.0364(9) Uiso 1.000000 R
C10 C -0.14489(15) -0.1816(3) -0.6677(3) 0.0186(6) Uani 1.000000 .
C4 C -0.19267(15) 0.1351(3) -1.0245(4) 0.0242(7) Uani 1.000000 .
H4 H -0.17886(15) 0.1914(3) -1.0931(4) 0.0291(8) Uiso 1.000000 R
C13 C 0.02566(15) -0.1074(3) -0.7969(4) 0.0257(7) Uani 1.000000 .
C5 C -0.25792(16) 0.1163(3) -0.9985(4) 0.0237(7) Uani 1.000000 .
C18 C -0.09399(15) -0.2504(3) -0.5899(4) 0.0205(6) Uani 1.000000 .
C15 C -0.08292(15) -0.1653(3) -0.8857(3) 0.0218(7) Uani 1.000000 .
H15 H -0.10849(15) -0.2068(3) -0.9531(3) 0.0262(8) Uiso 1.000000 R
C2 C -0.16815(15) -0.0147(3) -0.8486(3) 0.0211(6) Uani 1.000000 .
C29 C -0.26971(14) -0.4217(3) -0.6659(3) 0.0213(7) Uani 1.000000 .
C7 C -0.23449(14) -0.0325(3) -0.8268(3) 0.0219(7) Uani 1.000000 .
C34 C -0.23127(15) -0.5178(3) -0.7074(4) 0.0274(7) Uani 1.000000 .
H34 H -0.18727(15) -0.5232(3) -0.6775(4) 0.0329(9) Uiso 1.000000 R
C33 C -0.25762(19) -0.6052(3) -0.7923(5) 0.0330(8) Uani 1.000000 .
H33 H -0.23160(19) -0.6708(3) -0.8216(5) 0.0396(10) Uiso 1.000000 R
C11 C -0.07017(15) -0.0088(3) -0.6970(4) 0.0236(7) Uani 1.000000 .
H11 H -0.08768(15) 0.0511(3) -0.6371(4) 0.0283(8) Uiso 1.000000 R
C22 C -0.01094(16) -0.4024(3) -0.5897(4) 0.0287(8) Uani 1.000000 .
H22 H 0.00820(16) -0.4703(3) -0.6332(4) 0.0345(9) Uiso 1.000000 R
C6 C -0.28018(15) 0.0359(3) -0.9019(4) 0.0230(7) Uani 1.000000 .
H6 H -0.32549(15) 0.0264(3) -0.8857(4) 0.0276(8) Uiso 1.000000 R
C14 C -0.01867(15) -0.1746(3) -0.8910(4) 0.0216(7) Uani 1.000000 .
C30 C -0.33373(15) -0.4133(3) -0.7052(4) 0.0235(7) Uani 1.000000 .
H30 H -0.35973(15) -0.3482(3) -0.6743(4) 0.0282(8) Uiso 1.000000 R
C20 C -0.01597(16) -0.2620(3) -0.4026(4) 0.0293(8) Uani 1.000000 .
H20 H 0.00006(16) -0.2327(3) -0.3154(4) 0.0351(9) Uiso 1.000000 R
C12 C -0.00589(16) -0.0169(3) -0.7086(4) 0.0251(7) Uani 1.000000 .
H12 H 0.02055(16) 0.0379(3) -0.6580(4) 0.0301(8) Uiso 1.000000 R
C31 C -0.35995(17) -0.5015(3) -0.7910(4) 0.0276(7) Uani 1.000000 .
H31 H -0.40411(17) -0.4963(3) -0.8198(4) 0.0331(9) Uiso 1.000000 R
C1 C -0.11679(14) -0.0900(3) -0.7742(3) 0.0214(7) Uani 1.000000 .
C9 C -0.20873(14) -0.2000(3) -0.6558(3) 0.0201(7) Uani 1.000000 .
C21 C 0.01581(14) -0.3581(3) -0.4669(4) 0.0280(8) Uani 1.000000 .
C23 C -0.06505(16) -0.3499(3) -0.6508(4) 0.0242(7) Uani 1.000000 .
H23 H -0.08252(16) -0.3823(3) -0.7352(4) 0.0291(8) Uiso 1.000000 R
C3 C -0.14775(15) 0.0694(3) -0.9474(3) 0.0244(7) Uani 1.000000 .
H3 H -0.10256(15) 0.0820(3) -0.9622(3) 0.0293(8) Uiso 1.000000 R
C24 C 0.07857(17) -0.4079(4) -0.4071(5) 0.0425(10) Uani 1.000000 .
H24a H 0.0800(7) -0.4945(6) -0.423(3) 0.0637(15) Uiso 1.000000 GR
H24b H 0.11569(17) -0.370(2) -0.454(2) 0.0637(15) Uiso 1.000000 GR
H24c H 0.0805(7) -0.391(2) -0.3059(8) 0.0637(15) 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
S25 0.0152(3) 0.0214(4) 0.0238(4) 0.0001(2) 0.0003(3) -0.0009(3)
Cl16 0.0227(4) 0.0306(4) 0.0318(4) 0.0056(3) 0.0051(3) -0.0027(3)
F27 0.0253(9) 0.0266(10) 0.0322(12) 0.0059(8) -0.0044(8) 0.0043(8)
O17 0.0142(11) 0.0437(14) 0.0548(17) -0.0005(10) 0.0003(11) -0.0059(14)
O26 0.0216(11) 0.0298(12) 0.0221(12) 0.0020(9) 0.0037(9) -0.0054(10)
C8 0.0187(16) 0.0179(14) 0.0212(15) 0.0035(11) -0.0033(13) -0.0057(13)
O28 0.0144(10) 0.0271(11) 0.0363(13) 0.0001(9) -0.0015(10) 0.0019(11)
C19 0.0205(15) 0.0233(15) 0.0269(17) 0.0008(13) -0.0016(13) 0.0010(14)
C32 0.0302(18) 0.0294(17) 0.0315(18) -0.0073(14) 0.0034(15) -0.0094(16)
C10 0.0194(14) 0.0176(14) 0.0189(16) 0.0010(12) -0.0008(13) -0.0038(11)
C4 0.0247(15) 0.0238(15) 0.0242(17) 0.0014(12) 0.0015(14) -0.0012(14)
C13 0.0143(15) 0.0289(16) 0.0339(18) -0.0034(13) 0.0001(14) 0.0025(15)
C5 0.0243(16) 0.0192(14) 0.0276(17) 0.0044(12) -0.0046(14) -0.0029(14)
C18 0.0148(14) 0.0224(14) 0.0242(16) -0.0016(11) 0.0030(12) 0.0010(13)
C15 0.0192(15) 0.0223(15) 0.0240(17) 0.0005(12) 0.0004(13) -0.0013(13)
C2 0.0173(14) 0.0209(14) 0.0251(15) 0.0022(12) -0.0026(12) -0.0023(13)
C29 0.0201(15) 0.0170(14) 0.0268(17) -0.0045(11) 0.0023(12) 0.0017(14)
C7 0.0183(16) 0.0231(15) 0.0242(18) 0.0014(12) -0.0016(12) -0.0033(14)
C34 0.0199(15) 0.0262(16) 0.0361(19) 0.0003(12) 0.0027(14) -0.0047(16)
C33 0.0285(19) 0.0250(15) 0.045(2) -0.0003(16) 0.0054(17) -0.0086(17)
C11 0.0236(15) 0.0204(14) 0.0267(16) -0.0040(12) 0.0004(14) -0.0011(14)
C22 0.0224(16) 0.0308(17) 0.0329(19) 0.0078(14) 0.0078(14) 0.0040(15)
C6 0.0157(13) 0.0237(15) 0.0298(17) 0.0012(13) -0.0004(13) -0.0041(14)
C14 0.0203(15) 0.0217(15) 0.0226(16) 0.0023(11) 0.0056(13) 0.0034(13)
C30 0.0223(15) 0.0213(14) 0.0270(16) -0.0033(12) 0.0029(14) 0.0013(13)
C20 0.0241(17) 0.0326(18) 0.0311(19) -0.0058(14) -0.0062(15) 0.0035(16)
C12 0.0206(15) 0.0236(16) 0.0312(17) -0.0060(13) -0.0047(15) 0.0028(15)
C31 0.0219(16) 0.0303(17) 0.0304(17) -0.0037(13) -0.0008(14) 0.0011(15)
C1 0.0125(14) 0.0230(14) 0.0286(17) 0.0005(12) 0.0001(12) -0.0012(14)
C9 0.0188(15) 0.0178(13) 0.0238(17) -0.0004(12) -0.0017(13) -0.0029(13)
C21 0.0156(15) 0.0282(16) 0.040(2) -0.0016(13) -0.0001(15) 0.0114(16)
C23 0.0237(16) 0.0211(15) 0.0278(17) 0.0006(13) 0.0003(13) 0.0001(14)
C3 0.0185(14) 0.0259(15) 0.0289(17) -0.0009(12) 0.0015(13) -0.0005(14)
C24 0.0227(17) 0.043(2) 0.062(3) 0.0008(16) -0.0053(19) 0.026(2)
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 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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 0.0030380000826
'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 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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
_diffrn_refln_scale_group_code
0 0 -11 17.9983 75.9421 6
0 0 -10 4903.98 472.726 6
0 0 -9 25.5948 88.18 6
0 0 -8 23205.7 1395.67 6
0 0 -8 24156.1 1697.23 7
0 0 -7 -41.1921 89.7588 15
0 0 -7 -41.6249 71.7113 6
0 0 -7 44.7813 109.093 7
0 0 -6 34032.2 1969.79 15
0 0 -6 32627.1 1978.49 7
0 0 -6 33090.8 1782.32 6
0 0 -5 25.7908 79.47 15
0 0 -5 -26.8532 92.5092 5
0 0 -5 56.2166 81.017 7
0 0 -4 36768.9 1938.15 15
0 0 -4 33849.5 1925.05 5
0 0 -4 37572.5 1967.91 7
0 0 -3 13.9601 64.533 5
0 0 -3 -33.4596 58.2827 3
0 0 -3 15.2987 40.8423 7
0 0 -2 7025.21 422.876 3
0 0 -2 7388.49 444.147 5
0 0 -2 7058.55 441.483 15
0 0 -1 10.7035 22.3345 3
0 0 -1 25.9201 27.0403 5
0 0 -1 4.47229 20.6777 15
0 0 1 30.2355 29.4215 24
0 0 1 20.462 21.428 23
0 0 1 -4.78659 25.5667 4
0 0 2 12598.9 680.985 23
0 0 2 12555.9 751.716 25
0 0 2 13436.6 711.125 24
0 0 2 13924.8 739.18 4
0 0 3 -11.6259 56.6425 24
0 0 3 45.0523 65.4412 4
0 0 4 43762.4 2280.87 24
0 0 4 44479.1 2344.52 4
0 0 5 55.0778 73.5311 4
0 0 6 35987.2 2186.34 31
0 0 6 37483.1 2159.23 4
0 0 7 47.7942 90.206 31
0 0 7 42.6241 92.8919 4
0 0 8 16051.8 1347.6 31
0 0 8 19248.6 1402.78 4
0 0 10 3433.27 428.273 21
0 -1 -11 53.3719 72.5199 6
0 1 -11 -17.7651 69.782 6
0 -1 -10 1102.8 228.309 6
0 1 -10 1006.3 220.49 6
0 1 -9 25.7178 79.2422 6
0 -1 -9 -25.8048 97.3798 6
0 1 -8 3571.06 526.712 7
0 -1 -8 2774.63 507.661 7
0 -1 -8 2950.93 363.925 6
0 1 -8 3114.36 372.772 6
0 -1 -8 3162.27 498.444 29
0 1 -7 91.3447 131.641 7
0 1 -7 42.4146 73.0641 6
0 -1 -7 -45.5623 99.2738 7
0 -1 -7 41.5422 90.5156 15
0 -1 -7 42.416 83.3067 6
0 1 -6 2411.04 383.573 7
0 -1 -6 1990.25 348.173 7
0 1 -6 2305.45 268.745 6
0 1 -6 2509.56 359.743 15
0 -1 -6 2215.49 344.36 15
0 -1 -5 -28.9452 77.2616 7
0 1 -5 58.0802 83.7218 7
0 -1 -5 26.2098 57.1369 15
0 1 -5 29.2446 84.3112 5
0 -1 -4 2682.91 296.616 7
0 1 -4 2090.19 273.77 7
0 1 -4 2290.41 278.863 15
0 -1 -4 2171.49 268.411 15
0 1 -4 2535.48 299.39 5
0 -1 -4 2139.32 266.235 5
0 -1 -3 31.3371 59.1286 7
0 1 -3 15.9189 45.8818 7
0 1 -3 15.9328 54.887 5
0 1 -3 -11.7237 49.4641 3
0 -1 -3 13.1668 55.5525 5
0 -1 -3 -14.3382 56.3177 15
0 1 -3 -14.8127 53.5192 15
0 1 -2 55078.5 3078.59 5
0 1 -2 66259.4 3065.13 3
0 1 -2 60023.5 3061.96 26
0 1 -2 67300.9 3094.36 15
0 -1 -2 65096.9 3084.21 15
0 1 -1 17.2633 34.9075 26
0 -1 -1 -11.0965 24.927 29
0 1 -1 50.1168 34.0999 3
0 1 0 71672.3 3927.2 23
0 -1 0 84392.7 3952.56 1
0 1 0 79852.8 3945.23 5
0 1 0 86096.8 3933.7 26
0 -1 0 95076.6 3942.65 25
0 -1 0 80314.8 3953.53 29
0 -1 1 17.8479 31.7539 29
0 -1 1 14.0574 39.0455 25
0 -1 1 15.1677 24.2887 24
0 1 1 4.96533 32.458 23
0 1 1 11.6078 39.4877 24
0 1 1 -5.2919 29.9588 4
0 -1 2 64791.7 3149.02 25
0 -1 2 58501.1 3077.29 24
0 1 2 64632.8 3094.24 23
0 1 2 60891.4 3116.54 4
0 1 3 9.66315 49.3784 23
0 -1 3 -18.1708 65.6545 25
0 -1 3 62.7017 58.0515 24
0 1 3 -27.1758 78.3286 24
0 1 3 29.3489 61.916 4
0 1 4 2009.45 243.769 24
0 1 4 1647.25 229.509 4
0 -1 4 1323.89 217.088 4
0 1 5 24.008 101.308 24
0 1 5 27.3062 78.7218 4
0 -1 5 28.7399 70.0299 4
0 -1 5 54.8922 49.6128 30
0 1 6 3194.87 388.766 24
0 1 6 2479.67 403.964 31
0 -1 6 2597.49 405.969 31
0 1 6 2954.11 400.991 4
0 -1 6 3373.78 437.318 4
0 -1 7 -96.2735 222.483 31
0 1 7 85.6817 104.363 4
0 -1 7 44.2256 107.736 4
0 1 8 1782.59 396.541 31
0 -1 8 1322.42 366.674 31
0 -1 8 2789.22 496.391 4
0 1 8 2430.56 473.729 4
0 1 10 147.871 185.156 21
0 -1 10 87.9786 209.563 21
0 1 11 -192.46 149.442 21
0 2 -11 17.0633 76.6419 6
0 -2 -11 -17.1046 76.8273 6
0 -2 -10 1814.56 274.002 6
0 2 -10 2760.14 318.607 6
0 2 -9 130.552 110.174 6
0 -2 -9 -26.2595 85.8335 6
0 -2 -8 20495.3 1279.71 6
0 2 -8 21160.2 1283.5 6
0 -2 -7 -45.1895 85.2664 29
0 -2 -7 -48.1644 104.939 7
0 2 -7 48.3895 91.3045 7
0 2 -7 67.1871 80.9173 6
0 -2 -7 43.6088 95.0131 15
0 2 -6 1892.2 341.302 5
0 -2 -6 1654.87 311.06 29
0 -2 -6 1506.78 301.842 7
0 2 -6 1557.54 222.133 6
0 2 -6 1630.5 317.801 7
0 -2 -6 1215.91 253.909 15
0 2 -5 33.1028 88.3408 5
0 -2 -5 -28.9807 126.289 29
0 2 -5 31.553 97.2298 7
0 -2 -5 31.2091 68.0082 7
0 -2 -5 85.3463 92.9825 15
0 -2 -4 12057.9 836.023 29
0 2 -4 14997.9 915.641 5
0 2 -4 13074 870.502 7
0 -2 -4 11927.2 851.181 7
0 -2 -4 12629.2 846.594 15
0 2 -3 57.4872 80.8558 5
0 2 -3 -14.0249 59.1825 3
0 2 -3 62.1837 67.7498 26
0 -2 -3 16.4127 64.4748 29
0 2 -3 18.1321 44.1813 7
0 -2 -3 34.8274 59.9981 7
0 -2 -3 65.0369 63.8719 15
0 -2 -2 639436 31746.9 1
0 2 -2 676421 31744.5 3
0 -2 -2 663241 31759.6 29
0 2 -2 703647 31773.8 26
0 2 -1 9.40728 59.7748 26
0 -2 -1 -19.1244 47.7596 29
0 -2 -1 60.4829 43.1604 1
0 2 0 33426.6 1676.21 23
0 -2 0 32502.3 1701.52 1
0 -2 0 30714.6 1706.58 29
0 2 0 37415.6 1684.7 26
0 -2 0 33311.6 1679.01 25
0 2 1 41.5336 42.878 26
0 -2 1 -9.86942 41.6433 29
0 -2 1 -10.9023 50.3912 25
0 2 1 8.19118 54.2804 24
0 2 1 25.2617 54.2713 23
0 2 2 665342 30102.4 26
0 -2 2 670513 30194.7 29
0 -2 2 582568 30098 24
0 -2 2 699376 30223.3 25
0 2 2 668637 30183.4 24
0 2 2 568633 30141.5 23
0 2 2 664393 30177.7 4
0 -2 3 19.6249 74.0599 25
0 2 3 25.7186 65.7078 23
0 2 3 -16.1945 70.5689 24
0 2 3 -31.7006 51.8028 4
0 2 4 11707.9 781.154 24
0 2 4 13187.2 805.254 4
0 -2 5 -37.4741 81.6473 25
0 2 5 26.3772 86.2047 24
0 -2 5 -31.7072 69.0827 4
0 2 5 28.6415 62.4035 4
0 -2 5 59.6349 62.9027 30
0 2 6 713.498 191.747 24
0 -2 6 480.316 196.453 31
0 2 6 265.029 156.155 31
0 -2 6 524.083 126.298 30
0 2 6 509.506 169.884 4
0 -2 6 669.34 215.78 4
0 2 7 44.4825 96.9397 4
0 -2 7 47.3898 126.474 4
0 -2 8 13681.6 1181.78 31
0 -2 9 -159.074 176.836 21
0 2 9 -95.7451 166.858 21
0 -2 10 650.478 220.869 21
0 2 10 580.501 204.068 21
0 -2 11 -74.3484 123.216 21
0 3 -11 -47.2576 78.6705 6
0 -3 -10 18990.6 1142.64 6
0 3 -10 18064.1 1132.6 6
0 3 -9 -26.5867 91.5972 6
0 -3 -9 -26.7169 87.3232 6
0 3 -8 1102.14 228.426 6
0 -3 -8 996.269 217.213 6
0 -3 -7 97.7556 106.493 29
0 3 -7 -52.3966 80.7233 7
0 3 -7 48.7177 102.774 6
0 -3 -7 105.279 114.689 7
0 -3 -7 -47.2631 72.8148 15
0 -3 -6 16606.8 1146.59 29
0 3 -6 15404.6 1163.83 5
0 3 -6 12067.7 1059.18 7
0 3 -6 14011.9 899.928 6
0 -3 -6 13545.9 1095 7
0 -3 -6 12867 1035.69 15
0 3 -5 -38.3236 118.083 5
0 -3 -5 -33.0592 80.5294 29
0 3 -5 36.0756 78.5998 7
0 -3 -5 35.3815 77.0874 7
0 -3 -5 -32.3222 78.7343 15
0 -3 -4 3377.07 361.631 29
0 3 -4 2882.26 371.118 5
0 -3 -4 2502.08 320.624 1
0 3 -4 3057.76 368.682 7
0 -3 -4 2853.46 349.699 7
0 -3 -4 2840.08 341.393 15
0 -3 -3 85.8576 73.943 7
0 3 -3 22.1603 59.1331 7
0 -3 -3 -60.1679 95.2353 29
0 3 -3 20.6334 81.0439 26
0 3 -3 18.2794 62.9711 3
0 -3 -3 37.9679 54.716 1
0 3 -3 -23.6322 68.1133 5
0 3 -2 73216.7 3959.38 26
0 3 -2 78615.7 3977.25 7
0 3 -2 80044.5 3952.95 3
0 -3 -2 74321.4 3931.3 1
0 -3 -2 83581.8 3967.65 29
0 3 -1 -15.339 66.8722 5
0 -3 -1 122.949 74.4388 1
0 3 -1 -13.5059 67.4552 26
0 -3 -1 103.426 66.3969 29
0 3 0 662.868 134.502 23
0 -3 0 706.542 125.746 25
0 -3 0 693.825 135.862 1
0 3 0 485.821 113.563 26
0 -3 0 609.857 130.915 29
0 -3 1 15.1164 57.1087 29
0 3 1 189.915 70.9692 26
0 -3 1 45.7096 57.5615 25
0 3 1 24.7557 70.1174 23
0 3 1 55.0528 67.9055 24
0 -3 2 92418 4654.99 25
0 3 2 95841.8 4622.17 24
0 3 2 100336 4626.01 23
0 -3 2 89052.7 4633.82 29
0 3 2 90676.7 4631.94 14
0 -3 3 -23.3886 80.5716 25
0 3 3 -33.6601 73.337 23
0 3 3 -18.8557 76.8573 24
0 3 4 3180.59 350.747 4
0 -3 4 2179.66 234.479 30
0 3 4 2831.38 307.079 23
0 3 4 2553 314.983 24
0 -3 4 2289.58 344.392 25
0 3 5 -31.7271 77.2878 4
0 -3 5 35.8533 87.3384 4
0 -3 5 -31.9916 85.3697 31
0 -3 5 -16.9048 52.0923 30
0 -3 5 -42.1207 112.398 25
0 3 5 -29.509 90.9266 24
0 -3 6 14491.3 1062.58 4
0 3 6 20814.1 1161.42 4
0 -3 6 19208.1 1134.55 31
0 -3 6 14937.3 830.081 30
0 3 6 14263 974.323 24
0 -3 7 -51.7718 112.798 4
0 3 7 82.5987 134.971 24
0 -4 -10 2158.35 284.783 6
0 4 -10 2034.03 281.817 6
0 4 -9 -53.3525 108.753 6
0 -4 -9 -26.8704 109.544 6
0 4 -8 2075.3 312.788 6
0 4 -7 123.489 164.759 5
0 -4 -7 53.3629 100.688 29
0 -4 -7 -58.1512 109.723 7
0 4 -7 -57.8315 109.12 7
0 4 -7 -26.9071 92.6923 6
0 -4 -7 52.1407 127.01 15
0 -4 -6 3877.29 528.634 29
0 4 -6 3950.81 572.395 5
0 4 -6 3932.76 404.653 6
0 -4 -6 3964.95 552.959 7
0 4 -6 4878.92 605.788 7
0 -4 -6 4057.48 532.332 15
0 4 -5 88.2449 107.488 5
0 -4 -5 -38.1803 83.1968 29
0 4 -5 -41.9442 79.1546 7
0 -4 -5 -41.2129 77.7749 7
0 4 -5 -19.7493 77.5834 6
0 -4 -5 -38.0202 82.8481 15
0 4 -4 14959.8 1093.43 26
0 -4 -4 15365.5 1107.12 7
0 4 -4 15705.2 1123.54 7
0 -4 -4 16821.5 1110.19 29
0 4 -4 18428.8 1184.03 5
0 -4 -3 27.4869 66.9566 7
0 4 -3 56.7938 81.8466 7
0 4 -3 -26.4944 99.9824 26
0 -4 -3 -25.156 77.5117 29
0 4 -3 24.1252 58.7678 3
0 4 -3 -29.0676 77.5649 5
0 4 -2 35008.4 1889.58 26
0 4 -2 34141.6 1905.08 5
0 4 -2 34195.6 1877.78 3
0 4 -2 33214.1 1901.28 7
0 -4 -2 34346 1875.75 29
0 -4 -1 -13.8671 47.7728 25
0 4 -1 20.5637 83.8204 5
0 -4 -1 75.0959 76.5253 1
0 4 -1 -18.3456 66.2851 26
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22 -1 1 5523.2 485.59 13
22 1 1 4920.38 462.155 12
22 -1 1 4798.59 457.242 12
22 1 1 5807.84 509.902 13
22 1 2 415.262 135.834 11
22 1 2 382.434 137.582 8
22 -1 2 329.055 127.677 13
22 1 3 59.7427 84.022 11
22 -1 3 -81.2834 121.25 8
22 1 3 20.8262 78.5933 8
22 1 4 1760.79 220.23 11
22 1 4 1796.88 229.117 8
22 1 5 843.154 138.661 8
22 -2 -4 2837.48 294.774 12
22 2 -4 3001.93 298.505 12
22 -2 -3 5951.61 475.373 12
22 2 -3 5763.41 468.654 12
22 -2 -2 2551.05 305.185 13
22 -2 -2 3382.7 336.231 12
22 2 -2 2727.05 307.307 12
22 -2 -1 13130.4 877.783 13
22 -2 -1 13652.5 868.994 12
22 2 -1 12554.4 846.602 12
22 -2 0 8053.32 612.797 12
22 2 0 6980.39 589.461 12
22 -2 0 8956.82 644.54 13
22 2 0 9029.98 650.21 22
22 -2 1 13713.1 895.254 13
22 2 1 11828 856.553 12
22 -2 1 13621.4 882.204 12
22 2 1 14752.3 898.452 11
22 2 1 13930.4 888.079 8
22 -2 2 2958.28 325.767 13
22 2 2 3403.28 348.26 11
22 2 2 3492.89 354.957 8
22 2 3 5516.27 468.833 8
22 2 3 6215.26 479.738 11
22 2 4 3715.02 339.155 8
22 2 4 3576.79 325.042 11
22 -3 -2 4462.09 403.61 13
22 3 -2 4659.23 409.429 22
22 -3 -1 4749.47 423.467 13
22 3 -1 4203.87 407.955 22
22 -3 0 247.976 104.457 13
22 3 0 89.0892 91.088 22
22 -3 1 4725.39 414.02 13
22 3 1 3671.36 377.4 11
22 3 1 4873.76 422.682 22
22 -3 2 4560.82 408.397 13
22 3 2 4623.83 413.966 8
22 3 2 5420.64 442.696 11
22 3 3 3455.1 330.39 8
22 3 3 3296.94 325.814 11
22 3 4 3948.79 346.734 8
22 3 4 4451.32 353.3 11
22 4 -2 4423.92 382.604 22
22 -4 -1 1117.82 185.166 13
22 4 -1 1045.63 183.178 22
22 -4 0 552.82 135.517 13
22 4 0 812.674 168.476 22
22 -4 1 1250.74 197.226 13
22 4 1 1491.19 204.575 11
22 4 1 1081.01 186.93 22
22 -4 2 5077.12 408.485 13
22 4 2 5155.52 416.571 11
22 4 2 4578.63 395.84 22
22 4 3 993.731 159.286 8
22 4 3 1065.15 169.542 11
22 5 -2 1024.96 160.962 22
22 -5 -1 2280.93 256.018 13
22 5 -1 2369.71 261.266 22
22 -5 0 1032.3 166.491 13
22 5 0 616.688 144.674 22
22 -5 1 3090.48 298.303 13
22 5 1 2838.97 289.193 22
22 -5 2 1216.41 171.189 13
22 5 2 1418.42 184.325 11
22 5 3 7381.17 497.791 11
22 6 -1 763.188 131.865 22
22 -6 0 7526.3 507.218 13
22 6 0 6933.1 492.875 22
22 -6 1 617.562 123.103 13
23 0 -3 17.6073 66.45 12
23 0 -1 61.0066 73.5042 12
23 0 -1 21.8602 89.1292 13
23 0 0 -41.1898 86.908 12
23 0 0 -22.4026 91.3291 13
23 0 1 -20.0864 65.6522 12
23 0 1 -21.365 65.8376 13
23 0 2 -18.8554 74.0657 13
23 0 3 -17.2803 70.4405 8
23 -1 -4 4304.65 352.321 12
23 1 -4 4361.9 350.584 12
23 -1 -3 1185.36 176.639 12
23 1 -3 944.011 164.622 12
23 -1 -2 2585.06 284.735 12
23 1 -2 2611.32 283.335 12
23 -1 -1 478.438 128.859 12
23 1 -1 509.497 128.53 12
23 -1 -1 535.066 143.818 13
23 -1 0 1311.01 203.969 12
23 1 0 1351.68 204.731 12
23 -1 0 1091.88 196.346 13
23 1 1 407.264 126.443 12
23 -1 1 294.406 114.745 12
23 -1 1 564.409 137.967 13
23 1 2 2169.79 261.773 8
23 -1 2 2288.91 264.776 13
23 1 3 766.936 148.301 8
23 1 4 4322.31 348.102 8
23 -2 -3 1119.88 164.551 12
23 2 -3 858.169 144.67 12
23 -2 -2 2794.04 286.724 12
23 2 -2 2685.64 279.874 12
23 -2 -1 3317.62 333.627 13
23 -2 -1 3369.85 323.306 12
23 2 -1 2892.86 303.421 12
23 2 0 489.124 128.679 12
23 -2 0 483.694 133.569 12
23 -2 0 581.081 141.465 13
23 2 1 3483.93 321.802 11
23 -2 1 2629.11 299.793 13
23 2 2 3257.19 304.217 11
23 2 2 2820.17 294.072 8
23 -2 2 2471.1 274.807 13
23 2 3 1100.56 168.894 11
23 2 3 940.655 156.89 8
23 -3 -1 2114.79 254.345 13
23 -3 0 248.418 98.3418 13
23 -3 1 1906.89 239.348 13
23 3 1 2054.8 237.243 11
23 -3 2 189.707 92.0346 13
23 3 2 381.369 104.658 11
23 3 3 1488.61 188.847 11
23 3 3 1508.08 189.762 8
23 -4 -1 4198.85 357.671 13
23 -4 0 439.281 116.079 13
23 4 0 278.608 95.8522 22
23 -4 1 4108.38 350.476 13
23 4 2 328.287 98.9348 11
23 -5 0 3389.51 298.659 13
23 5 0 3473.15 300.028 22
24 0 -2 17502.4 1007.47 12
24 0 -1 1673.79 208.883 12
24 0 0 21662.3 1220.74 12
24 -1 -2 954.735 152.044 12
24 1 -2 818.774 138.673 12
24 -1 -1 47.9726 60.3906 12
24 1 -1 109.778 74.5056 12
24 -1 -1 17.2246 77.4017 13
24 1 0 1958.89 223.573 12
24 -1 0 1605.13 206.169 12
24 -1 0 1764.32 229.235 13
24 -1 1 33.7271 71.1674 13
24 2 -1 2679.27 267.818 12
24 -2 -1 3251.31 288.658 12
24 -2 -1 3471.04 306.888 13
24 -2 0 5462.26 390.412 12
24 -2 0 5153.04 400.703 13
24 -2 1 3656.55 326.819 13
24 -3 0 1496.16 197.839 13
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
C29 S25 O26 106.94(13) . . ?
C9 S25 O26 108.81(14) . . ?
C9 S25 C29 100.22(15) . . ?
C7 C8 O28 121.7(3) . . ?
C9 C8 O28 121.7(3) . . ?
C9 C8 C7 116.5(3) . . ?
C18 C19 H19 120.16(18) . . ?
C20 C19 H19 120.2(2) . . ?
C20 C19 C18 119.7(3) . . ?
C33 C32 H32 120.2(2) . . ?
C31 C32 H32 120.2(2) . . ?
C31 C32 C33 119.6(3) . . ?
C1 C10 C18 113.7(3) . . ?
C9 C10 C18 124.5(3) . . ?
C9 C10 C1 121.6(3) . . ?
C5 C4 H4 121.0(2) . . ?
C3 C4 H4 120.95(19) . . ?
C3 C4 C5 118.1(3) . . ?
C14 C13 O17 122.0(3) . . ?
C12 C13 O17 122.9(3) . . ?
C12 C13 C14 115.1(3) . . ?
C4 C5 F27 118.8(3) . . ?
C6 C5 F27 118.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C10 C18 C19 120.4(3) . . ?
C23 C18 C19 118.8(3) . . ?
C23 C18 C10 120.4(3) . . ?
C14 C15 H15 119.2(2) . . ?
C1 C15 H15 119.15(16) . . ?
C1 C15 C14 121.7(3) . . ?
C1 C2 C7 122.0(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 118.5(3) . . ?
C34 C29 S25 116.2(2) . . ?
C30 C29 S25 121.9(2) . . ?
C30 C29 C34 121.4(3) . . ?
C2 C7 C8 121.7(3) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C2 120.0(3) . . ?
H34 C34 C29 120.30(18) . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 H34 120.3(2) . . ?
C34 C33 C32 120.3(3) . . ?
H33 C33 C32 119.9(2) . . ?
H33 C33 C34 119.9(2) . . ?
C12 C11 H11 118.3(2) . . ?
C1 C11 H11 118.35(17) . . ?
C1 C11 C12 123.3(3) . . ?
C21 C22 H22 119.28(19) . . ?
C23 C22 H22 119.3(2) . . ?
C23 C22 C21 121.4(3) . . ?
C7 C6 C5 118.5(3) . . ?
H6 C6 C5 120.77(18) . . ?
H6 C6 C7 120.77(18) . . ?
C13 C14 Cl16 115.9(2) . . ?
C15 C14 Cl16 120.7(3) . . ?
C15 C14 C13 123.4(3) . . ?
H30 C30 C29 120.54(19) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.54(19) . . ?
H20 C20 C19 119.0(2) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0(2) . . ?
C11 C12 C13 122.3(3) . . ?
H12 C12 C13 118.85(17) . . ?
H12 C12 C11 118.8(2) . . ?
C30 C31 C32 120.4(3) . . ?
H31 C31 C32 119.8(2) . . ?
H31 C31 C30 119.78(19) . . ?
C15 C1 C10 104.9(2) . . ?
C2 C1 C10 114.2(2) . . ?
C2 C1 C15 107.5(3) . . ?
C11 C1 C10 108.4(3) . . ?
C11 C1 C15 112.4(3) . . ?
C11 C1 C2 109.4(3) . . ?
C8 C9 S25 119.8(2) . . ?
C10 C9 S25 116.5(2) . . ?
C10 C9 C8 123.6(3) . . ?
C20 C21 C22 117.3(3) . . ?
C24 C21 C22 121.6(3) . . ?
C24 C21 C20 121.1(3) . . ?
C22 C23 C18 120.6(3) . . ?
H23 C23 C18 119.7(2) . . ?
H23 C23 C22 119.7(2) . . ?
C2 C3 C4 120.8(3) . . ?
H3 C3 C4 119.58(19) . . ?
H3 C3 C2 119.58(17) . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 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
S25 O26 1.498(2) . ?
S25 C29 1.805(3) . ?
S25 C9 1.820(3) . ?
Cl16 C14 1.738(3) . ?
F27 C5 1.361(4) . ?
O17 C13 1.219(4) . ?
C8 O28 1.217(4) . ?
C8 C7 1.482(4) . ?
C8 C9 1.500(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(5) . ?
C19 C20 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C32 C31 1.396(5) . ?
C10 C18 1.495(4) . ?
C10 C1 1.552(4) . ?
C10 C9 1.333(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C4 C3 1.389(5) . ?
C13 C14 1.482(5) . ?
C13 C12 1.467(5) . ?
C5 C6 1.365(5) . ?
C18 C23 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.326(5) . ?
C15 C1 1.523(4) . ?
C2 C7 1.394(4) . ?
C2 C1 1.524(4) . ?
C2 C3 1.394(4) . ?
C29 C34 1.392(4) . ?
C29 C30 1.371(4) . ?
C7 C6 1.406(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.329(5) . ?
C11 C1 1.511(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(5) . ?
C22 C23 1.386(5) . ?
C6 H6 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(5) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C21 C24 1.516(5) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?