#------------------------------------------------------------------------------
#$Date: 2024-07-11 04:50:30 +0300 (Thu, 11 Jul 2024) $
#$Revision: 293366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312548.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_2312548
loop_
_publ_author_name
'Mandal, Uttam'
'Rizzoli, Corrado'
'Chakraborty, Bikash'
'Bandyopadhyay, Debasis'
'Mandal, Santanu'
_publ_section_title
;
A novel one-dimensional thiocyanate-bridged cobalt(III) complex:
synthesis, crystal structure characterization and Hirshfeld surface
analysis.
;
_journal_coeditor_code VX3004
_journal_issue 8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624006375
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Co (S C N) (C13 H11 Br1 N1 O1 S1)2]'
_chemical_formula_moiety 'C27 H22 Br2 Co N3 O2 S3'
_chemical_formula_sum 'C27 H22 Br2 Co N3 O2 S3'
_chemical_formula_weight 735.40
_chemical_name_systematic
catena-Poly[[[4-bromo-2-((Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-\k^2^N,O]cobalt(III)]-\m-thiocyanato-\k^2^N:S]
_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'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.5337(9)
_cell_length_b 13.2578(7)
_cell_length_c 13.4575(7)
_cell_measurement_reflns_used 511
_cell_measurement_temperature 294(2)
_cell_measurement_theta_max 18.36
_cell_measurement_theta_min 4.03
_cell_volume 2949.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and SCHAKAL (Keller, 1999)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker DUO VENTURE'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0393
_diffrn_reflns_av_unetI/netI 0.0366
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 38170
_diffrn_reflns_theta_full 25.241
_diffrn_reflns_theta_max 25.241
_diffrn_reflns_theta_min 1.969
_exptl_absorpt_coefficient_mu 3.533
_exptl_absorpt_correction_T_max 0.745
_exptl_absorpt_correction_T_min 0.511
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 1.656
_exptl_crystal_description plate
_exptl_crystal_F_000 1464
_exptl_crystal_size_max 0.250
_exptl_crystal_size_mid 0.210
_exptl_crystal_size_min 0.070
_refine_diff_density_max 0.368
_refine_diff_density_min -0.651
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.019(12)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.060
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 357
_refine_ls_number_reflns 5236
_refine_ls_number_restraints 35
_refine_ls_restrained_S_all 1.061
_refine_ls_R_factor_all 0.0358
_refine_ls_R_factor_gt 0.0332
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.3519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0940
_refine_ls_wR_factor_ref 0.0956
_reflns_number_gt 4887
_reflns_number_total 5236
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vx3004sup1.cif
_cod_data_source_block I
_cod_database_code 2312548
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.472
_shelx_estimated_absorpt_t_max 0.790
_shelx_hkl_file
;
0 2 0 42.0083 4.39124
0 2 0 47.4031 4.23931
0 2 0 47.1243 3.73181
0 -2 0 40.5177 5.97294
0 -2 0 47.9249 4.53884
0 -2 0 43.0345 4.30145
0 -2 0 47.5183 3.71850
0 -4 0 437.607 33.0606
0 4 0 439.954 33.5228
0 -4 0 396.152 33.7239
0 4 0 417.124 33.6051
0 -4 0 411.022 33.6665
0 -6 0 59.1595 13.9746
0 6 0 59.9910 6.65271
0 -6 0 45.3729 4.30713
0 -6 0 37.9756 6.43766
0 -7 0 161.767 24.2526
0 7 0 224.897 17.9239
0 7 0 226.128 18.0941
0 7 0 197.728 18.6211
0 7 0 211.723 22.6927
0 -7 0 186.244 20.3184
0 -7 0 215.109 19.8523
0 8 0 3.70134 3.77152
0 -8 0 2.76922 14.9223
0 8 0 11.0758 4.65628
0 -8 0 11.7385 7.50715
0 8 0 11.9868 6.15224
0 -8 0 1.75213 6.15828
0 -9 0 74.0087 20.1632
0 -10 0 1037.23 84.4244
0 -10 0 924.793 89.7792
0 -10 0 1112.67 84.4767
0 10 0 1005.08 83.8662
0 10 0 1130.25 83.4990
0 10 0 1078.47 83.8256
0 -11 0 56.0243 13.5475
0 11 0 102.315 12.1036
0 11 0 93.7909 12.3949
0 11 0 119.466 12.9017
0 -11 0 109.568 13.8176
0 -12 0 -7.7823 10.7682
0 12 0 -4.6932 8.88408
0 -12 0 15.3985 10.9066
0 12 0 13.4766 6.58009
0 12 0 1.17239 4.88876
0 13 0 187.207 19.6854
0 -13 0 165.066 21.2240
0 13 0 194.897 18.8209
0 -13 0 187.109 21.7113
0 13 0 202.833 19.9077
0 -14 0 183.027 24.6347
0 -14 0 258.165 29.0270
0 14 0 230.994 22.8616
0 14 0 258.693 22.5481
0 14 0 215.719 27.0795
0 15 0 498.249 44.8600
0 -15 0 474.729 46.0180
0 15 0 485.606 43.2893
0 15 0 535.298 42.4242
0 -15 0 453.663 47.4430
0 -16 0 -15.413 15.4158
0 16 0 21.8896 8.11420
0 16 0 9.78347 8.61734
0 -16 0 0.87895 14.2191
0 16 0 -4.8590 12.1698
0 -1 -1 0.44488 0.46955
0 1 1 0.41381 0.39494
0 1 1 -0.0190 0.36014
0 1 -1 -0.0532 0.45630
0 -1 -1 -0.0004 0.38918
0 -1 1 0.13839 0.28843
0 -1 1 -0.0054 0.41253
0 -1 -1 1.73835 0.39910
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0 2 -1 -1.8631 1.16263
0 2 1 1.07081 0.85422
0 -2 -1 0.85161 0.57194
0 -2 1 -2.3945 3.62775
0 2 -1 1.15707 0.57741
0 -2 -1 1.22128 0.70830
0 2 -1 -2.4437 4.23212
0 -2 1 -1.1789 1.30091
0 -2 1 0.35620 0.58071
0 -2 1 -0.9274 1.71694
0 3 -1 -3.1583 5.95882
0 -3 -1 0.01847 0.74609
0 -3 1 2.66697 2.58048
0 -3 1 -0.9032 1.89926
0 -3 1 -2.4424 5.85483
0 -3 1 0.08267 0.73455
0 3 1 -0.9734 2.15727
0 3 -1 1.93658 1.71708
0 3 1 -0.1348 1.13072
0 3 1 -1.7960 1.73829
0 3 -1 -3.8250 2.19351
0 3 -1 2.68365 0.83145
0 -3 -1 0.31621 1.85439
0 -3 -1 -0.0220 2.48434
0 4 1 0.41573 1.48708
0 4 -1 1.21723 1.01673
0 -4 -1 5.34912 2.66086
0 4 -1 -2.4623 2.90640
0 -4 -1 0.66191 1.07749
0 4 1 1.35671 2.15872
0 -4 -1 5.92448 3.49799
0 4 -1 0.90995 2.38891
0 -4 1 -0.2108 3.40014
0 -4 1 -6.0285 2.75049
0 -4 1 0.65841 0.99890
0 -4 1 -4.3449 7.21543
0 5 -1 -0.3475 7.76525
0 -5 1 2.98658 4.43055
0 -5 -1 -0.4857 1.17667
0 -5 -1 2.69866 8.35257
0 5 -1 -4.3422 3.73903
0 -5 1 -1.8551 3.68671
0 5 1 -2.4847 1.80289
0 5 1 -15.871 4.86076
0 5 -1 1.67862 1.26747
0 -5 -1 -14.107 4.61368
0 5 -1 3.25669 3.24228
0 5 1 -2.1804 2.87969
0 -5 1 1.25808 1.25448
0 6 -1 4.52593 3.25734
0 -6 -1 -0.2608 1.39731
0 -6 -1 8.25448 5.33714
0 -6 1 -0.7095 1.50248
0 6 1 -0.2418 2.87773
0 6 1 2.66032 2.62257
0 -6 -1 -4.7466 4.28002
0 6 1 -7.0639 4.27202
0 -6 1 -3.5088 4.43946
0 -7 1 -7.4342 5.15865
0 -7 -1 -7.6357 4.88447
0 -7 -1 12.3495 6.87734
0 -7 -1 2.03725 1.63112
0 -7 1 0.05224 1.65064
0 7 1 -2.0729 5.01876
0 7 1 -0.9756 2.93333
0 -7 1 -3.9878 6.23383
0 7 -1 2.12474 3.84393
0 7 -1 -2.7121 10.0407
0 7 -1 -3.2800 5.10813
0 8 -1 -0.2743 5.72101
0 8 -1 4.51080 4.22912
0 8 1 8.72606 4.25197
0 -8 -1 15.1696 7.39178
0 8 1 -0.3970 3.53666
0 -8 1 25.1712 14.7854
0 -8 1 0.32026 1.86964
0 8 -1 2.11833 10.8415
0 8 1 9.47301 6.10156
0 -8 1 4.41126 6.38783
0 -9 1 -2.1525 7.26118
0 9 -1 -2.9836 4.14323
0 9 -1 4.29811 4.87827
0 9 1 8.09085 4.94036
0 -9 -1 -4.1418 7.92091
0 9 -1 -0.9837 12.0267
0 -9 1 6.26368 8.46984
0 -9 1 3.91135 14.8807
0 -9 -1 8.10612 16.7188
0 -9 -1 4.05717 8.64578
0 9 1 2.65825 3.77275
0 9 1 -2.4000 6.36501
0 -9 1 -1.6009 2.20999
0 9 -1 6.03498 7.29655
0 10 -1 5.63338 5.45929
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0 10 -1 5.83076 7.95387
0 -10 1 -9.7295 8.70817
0 10 1 3.21255 5.91988
0 -10 1 11.5129 17.2447
0 -10 1 19.2749 9.16160
0 -10 -1 -23.748 8.99691
0 -10 -1 17.2875 9.91861
0 -10 -1 25.6576 19.8941
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0 -11 -1 -8.5507 9.92080
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0 11 -1 -4.9993 4.43945
0 11 1 -0.5251 5.38938
0 -11 1 8.29393 9.77658
0 11 -1 4.99506 5.87677
0 11 1 11.6287 5.85354
0 -11 -1 17.4035 9.89901
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0 12 -1 -5.5866 8.56671
0 12 1 6.58546 5.94744
0 -12 1 -17.540 10.5753
0 12 1 -1.2731 4.92751
0 -12 1 8.09096 10.5867
0 12 1 -16.390 8.33786
0 -12 -1 7.43603 10.4944
0 12 -1 7.00038 6.31214
0 -12 -1 -20.079 11.1130
0 13 1 4.68968 6.96131
0 13 -1 -5.6441 5.29903
0 -13 1 17.4698 12.0702
0 13 -1 10.7781 6.84286
0 -13 -1 23.9275 12.0730
0 13 -1 -19.476 9.92335
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0 -13 -1 -28.334 12.0756
0 14 1 1.38590 7.39838
0 -14 1 3.40655 13.0443
0 14 -1 -9.2005 12.3431
0 -14 1 1.14611 13.8186
0 14 1 -7.0821 10.7379
0 14 -1 0.84449 6.12927
0 -14 -1 -11.473 13.7730
0 14 1 -0.3796 5.77401
0 -14 -1 2.87031 12.9462
0 -15 -1 -9.2035 14.6893
0 15 -1 5.69134 8.44889
0 -15 -1 8.65148 13.7121
0 15 1 -14.526 10.8264
0 15 -1 -0.7838 6.41420
0 15 1 5.38186 7.28286
0 -15 1 5.24463 13.0449
0 15 -1 -4.5929 11.8812
0 15 1 4.28776 8.34027
0 -15 1 -20.646 14.3688
0 -16 -1 -10.935 14.4832
0 16 1 10.3432 13.5188
0 16 -1 0.70983 7.00762
0 -16 1 1.67641 15.8636
0 16 1 -5.4619 7.30276
0 16 -1 9.61160 11.9770
0 16 1 -6.2215 8.26796
0 16 -1 2.40071 8.60112
0 -16 1 14.0368 14.2978
0 -16 -1 20.6811 25.0545
0 -2 -2 3172.69 253.039
0 2 -2 3314.17 253.207
0 -3 -2 3646.95 300.653
0 3 2 4173.53 300.821
0 3 -2 3716.59 300.627
0 -3 -2 3869.20 300.827
0 -4 2 2084.25 182.283
0 4 -2 2538.73 182.454
0 4 -2 2503.53 182.460
0 -4 -2 2332.01 182.343
0 -4 -2 2502.15 182.749
0 4 2 2040.30 182.480
0 -5 -2 519.524 39.5874
0 -5 -2 514.604 38.9819
0 -5 2 388.508 38.8316
0 5 -2 538.777 38.9386
0 -5 -2 458.589 39.3836
0 5 -2 544.945 39.5106
0 -6 2 402.667 30.0821
0 6 2 406.121 30.5472
0 -6 2 371.899 31.4204
0 6 2 361.511 30.8358
0 6 2 370.350 30.6268
0 -6 2 342.321 30.9316
0 -7 -2 1859.49 173.939
0 -7 2 2396.25 174.036
0 -7 2 2549.13 173.546
0 7 2 2443.74 173.755
0 7 -2 1971.34 173.823
0 7 -2 1928.11 173.405
0 7 2 2323.25 173.872
0 7 -2 1968.86 173.678
0 -7 2 2344.83 174.089
0 7 2 2395.98 174.220
0 8 2 1845.58 151.687
0 -8 2 1944.08 151.190
0 -8 -2 1977.35 152.014
0 -8 -2 1990.48 151.256
0 -8 -2 1887.26 151.965
0 8 -2 2051.73 151.839
0 8 -2 2128.73 151.668
0 8 2 1873.39 151.911
0 8 2 1850.87 151.965
0 -8 2 1853.67 151.891
0 -8 2 1829.65 151.953
0 9 2 416.452 32.3319
0 -9 2 374.948 30.5507
0 9 -2 373.608 32.7463
0 9 -2 393.014 31.7949
0 -9 -2 381.520 30.6236
0 -9 2 370.128 33.3827
0 9 2 419.166 31.6822
0 9 2 372.624 31.7512
0 -9 2 318.633 32.7269
0 9 -2 378.862 37.5546
0 10 2 206.865 22.8621
0 -10 -2 277.995 25.1151
0 10 2 267.764 21.8419
0 10 -2 233.910 23.5226
0 -10 -2 260.616 25.3254
0 -10 -2 250.292 19.8481
0 -10 2 234.299 24.3991
0 -10 2 224.372 19.7693
0 10 -2 271.269 21.7623
0 -10 2 196.885 24.1887
0 10 2 224.237 21.4459
0 11 2 1078.31 85.2331
0 11 -2 1099.66 90.7965
0 11 2 1113.72 84.7721
0 -11 -2 1055.47 86.2407
0 -11 2 1038.47 83.8378
0 11 -2 1031.72 92.6221
0 11 -2 1111.83 85.3209
0 11 -2 1077.26 85.5323
0 -11 2 1072.87 85.9347
0 11 2 1057.48 85.2589
0 -11 2 1073.33 85.9285
0 11 -2 1053.92 84.8113
0 -11 -2 985.681 85.8306
0 12 -2 232.106 23.5601
0 12 -2 252.562 21.0000
0 -12 -2 209.731 22.4021
0 12 2 179.492 22.6060
0 -12 2 211.113 17.9726
0 -12 2 180.272 21.4982
0 -12 2 214.953 24.8814
0 12 2 206.493 20.1054
0 12 -2 223.707 20.5780
0 12 2 225.436 20.6058
0 -13 2 479.237 43.8016
0 13 2 452.115 42.3000
0 13 -2 535.662 42.6582
0 -13 2 448.039 44.0652
0 -13 -2 507.796 44.9035
0 13 2 448.223 40.4287
0 -13 -2 495.549 43.7469
0 13 2 461.254 40.6308
0 13 -2 480.862 40.6578
0 13 -2 529.064 41.0731
0 -14 -2 155.283 20.0928
0 14 2 169.222 18.4139
0 14 2 164.704 18.6699
0 14 -2 148.184 18.2316
0 14 -2 160.892 18.7796
0 14 -2 170.765 17.7113
0 14 2 167.524 17.4350
0 -14 -2 119.199 20.4635
0 -14 2 132.255 19.8473
0 -14 2 173.196 20.3535
0 15 2 8.13047 8.52351
0 15 2 3.83821 6.45333
0 -15 2 5.13001 13.5690
0 15 -2 13.7971 12.1450
0 -15 2 -13.074 15.0883
0 15 -2 12.7649 8.71030
0 15 -2 20.2189 7.84962
0 -15 -2 -12.653 14.9793
0 16 -2 6.68234 7.26486
0 16 -2 4.91800 11.8905
0 16 2 3.01998 6.76262
0 -16 -2 9.09747 14.7155
0 16 2 11.9191 8.85187
0 -16 -2 7.39910 15.5105
0 16 -2 2.38125 8.87577
0 -16 2 -9.3459 15.3394
0 -16 2 -9.4487 14.4839
0 16 2 2.09154 13.5367
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0 0 -3 0.09810 0.85915
0 0 -3 1.34742 0.80135
0 0 3 0.21226 0.97311
0 0 3 0.40043 0.89537
0 0 3 1.04282 0.85289
0 0 -3 -0.2403 0.90346
0 0 -3 0.85207 0.92935
0 1 -3 0.55085 0.82832
0 -1 -3 -0.7824 0.89578
0 1 3 1.00080 0.90064
0 -1 3 0.12489 0.83376
0 1 3 -1.1886 0.91563
0 -1 3 0.35068 0.98907
0 1 3 2.66365 1.05066
0 1 3 0.49627 0.87787
0 -1 -3 1.09291 0.85443
0 -1 -3 0.12767 0.97001
0 -1 -3 0.42537 0.98860
0 1 -3 0.53640 0.94818
0 1 -3 1.17093 1.02254
0 -1 3 0.46673 0.95848
0 -2 3 -0.1157 1.16744
0 2 3 -0.9449 1.09393
0 2 3 -0.2751 1.01367
0 2 -3 -0.2858 1.03187
0 -2 -3 -0.3907 0.84079
0 -2 3 -0.3425 0.86531
0 2 -3 0.95443 0.85831
0 -2 -3 0.54956 1.01469
0 -2 -3 0.71126 1.04162
0 -2 3 0.31601 1.16733
0 -2 -3 -0.3225 0.97176
0 -3 -3 -0.0422 1.19123
0 -3 -3 0.51997 0.86574
0 -3 -3 1.36070 1.24856
0 -3 3 -1.4248 1.34215
0 3 -3 1.48028 1.16906
0 -3 3 0.60527 0.93759
0 3 3 0.62834 1.14769
0 -4 3 0.39428 1.40213
0 -4 -3 -0.3242 1.40708
0 -4 -3 -1.2335 1.66130
0 4 3 0.29408 1.49622
0 4 -3 0.55071 1.27213
0 -4 3 -0.5620 9.50318
0 5 3 0.44378 1.99115
0 -5 -3 1.92407 2.08654
0 5 -3 3.30542 1.61778
0 5 -3 1.51397 4.16789
0 -5 -3 2.31032 1.93240
0 -5 3 -0.8379 3.72017
0 -5 3 -8.7185 9.32779
0 -5 3 2.86571 1.74446
0 5 -3 -7.6562 10.9185
0 6 3 0.31448 2.25747
0 -6 3 -0.2827 5.83508
0 -6 3 0.21670 2.09240
0 6 -3 -5.9526 5.02722
0 -6 3 -4.7040 4.14633
0 6 -3 1.66506 3.31576
0 -6 -3 1.64062 1.84873
0 6 -3 0.30861 1.66289
0 7 3 -1.4115 2.49117
0 -7 3 6.26420 6.63709
0 7 -3 0.51684 2.08685
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10 1 -2 149.605 15.0476
10 1 -2 132.932 16.3560
10 1 -2 129.332 16.0336
10 -1 -2 142.608 17.5183
10 -1 -2 155.725 15.7225
-10 -1 2 116.336 11.4476
10 1 2 112.192 14.5600
-10 -1 2 114.518 14.0442
-10 -1 2 115.968 15.2410
-10 -1 2 117.702 14.4322
10 1 2 131.743 16.8365
-10 -1 2 117.625 10.6041
10 -1 -2 153.365 15.1388
10 -2 2 1484.01 115.456
10 2 -2 1482.02 115.457
-10 2 2 1488.12 114.295
-10 2 2 1488.84 116.255
-10 2 2 1472.69 115.377
10 -2 2 1373.96 116.121
-10 2 2 1411.99 115.330
-10 -2 -2 1423.47 114.491
-10 -2 -2 1561.65 115.692
10 2 -2 1479.10 115.458
-10 -2 -2 1472.01 116.544
10 -2 -2 1435.95 114.293
10 2 2 1405.42 115.221
10 -2 -2 1400.77 115.215
10 2 2 1407.24 116.166
-10 2 -2 1459.08 115.193
-10 -2 2 1457.05 115.189
-10 2 -2 1520.40 116.344
-10 -2 2 1471.20 115.746
-10 -2 2 1400.05 114.086
-10 2 -2 1477.43 115.459
10 -2 -2 1460.95 115.647
10 2 2 1411.58 115.218
-10 -2 2 1514.85 114.635
-10 -3 -2 279.517 24.4039
-10 3 2 278.029 29.5571
10 3 -2 275.507 26.8041
-10 -3 -2 279.426 27.8790
-10 -3 -2 287.665 26.1822
10 3 -2 267.408 27.0193
-10 3 2 321.945 26.8411
10 -3 2 314.625 27.3644
-10 3 2 328.996 24.2622
10 -3 2 297.891 26.3505
-10 3 2 302.615 26.7459
-10 -3 -2 299.819 29.8279
10 -3 -2 261.807 24.1826
-10 -3 2 334.202 26.4711
10 3 2 296.264 28.2035
10 3 2 315.771 24.7961
10 -3 -2 291.491 26.6910
-10 3 -2 298.903 26.9759
-10 3 -2 307.745 26.5016
-10 -3 2 309.482 28.3191
-10 -3 2 318.456 24.9634
10 3 2 307.728 26.5829
-10 -3 2 329.365 24.0321
-10 3 -2 297.664 28.4119
10 -3 -2 266.379 28.2034
10 -3 -2 255.844 27.9369
10 4 -2 209.249 16.8228
-10 -4 -2 203.819 25.0303
10 -4 2 191.405 19.9747
-10 4 2 207.053 16.8602
-10 -4 -2 210.833 19.5854
10 4 -2 211.988 20.9284
10 -4 2 198.462 21.5868
-10 4 2 202.789 20.1105
10 4 -2 211.472 20.1734
10 -4 2 186.676 22.4503
-10 -4 -2 193.553 17.1512
-10 4 2 184.809 24.3895
-10 4 2 172.520 20.2622
10 4 2 217.860 17.6578
-10 -4 2 216.507 19.7879
-10 -4 2 201.314 16.6863
-10 4 -2 209.764 22.3813
10 -4 -2 207.263 20.3362
10 -4 -2 194.318 16.8933
-10 -4 2 214.983 22.3213
-10 4 -2 212.509 20.7431
10 -4 -2 201.838 22.8804
10 4 2 201.979 22.2966
-10 4 -2 205.423 19.6191
10 -4 -2 205.087 22.1606
-10 -5 -2 530.198 48.2523
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-10 -5 -2 525.060 45.4480
-10 -5 -2 511.864 42.8537
-10 -5 -2 525.775 43.9492
10 5 -2 533.415 44.7475
-10 5 2 548.495 44.9518
10 5 -2 514.198 44.7111
10 -5 2 543.466 45.8108
10 -5 2 579.702 44.4521
10 5 -2 524.019 42.5865
-10 5 2 553.360 44.3373
-10 5 -2 521.374 44.1397
10 -5 -2 487.147 42.5331
10 5 2 522.365 44.3797
-10 -5 2 572.430 44.2782
-10 -5 2 556.960 45.8257
-10 -5 2 566.146 42.5749
-10 5 -2 537.859 45.2157
10 -5 -2 512.670 45.5751
10 -5 -2 547.009 44.7397
10 5 2 594.649 43.2833
10 5 2 539.165 44.2537
10 -5 -2 495.914 46.7475
10 5 2 521.999 45.8835
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-10 -6 -2 265.022 30.5275
-10 -6 -2 231.862 26.1124
10 6 -2 260.074 24.5855
-10 6 2 241.344 24.7219
-10 -6 -2 229.692 23.3040
10 -6 2 248.595 23.9647
-10 6 2 259.538 23.7658
10 -6 2 270.035 25.9092
10 6 -2 264.432 20.8993
10 6 -2 249.165 24.4206
-10 -6 -2 251.846 21.1138
10 -6 -2 261.593 32.4500
10 -6 -2 250.593 20.7199
10 -6 -2 254.737 26.8117
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10 6 2 251.960 23.9886
10 -6 -2 250.545 24.3897
-10 -6 2 241.952 20.8016
10 -6 -2 263.155 27.6402
10 6 2 233.924 25.2631
-10 6 -2 277.360 25.5751
10 6 2 254.322 23.9800
-10 6 -2 267.878 23.5298
-10 -6 2 246.905 26.5855
-10 -6 2 244.586 23.1986
10 -7 2 152.912 24.3983
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-10 -7 -2 208.235 28.0719
10 7 -2 150.669 19.3093
10 -7 2 185.060 19.8118
-10 -7 -2 164.831 15.2565
-10 -7 -2 211.150 22.9284
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-10 -7 -2 201.619 18.0765
10 7 -2 159.807 19.7313
10 -7 2 179.022 19.6003
-10 7 2 172.865 18.9498
10 -7 -2 164.129 20.0707
10 7 2 201.147 18.7081
10 7 2 185.004 15.9062
10 7 2 205.286 19.2684
-10 -7 2 201.188 20.3986
10 -7 -2 169.243 23.3688
-10 7 -2 162.277 18.5945
10 -7 -2 162.825 14.8904
-10 -7 2 174.696 18.4384
10 -7 -2 143.798 23.2208
-10 -7 2 163.947 15.2527
-10 7 -2 162.855 20.8220
10 -7 -2 171.881 19.4356
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-10 -8 -2 -3.9470 15.9659
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10 8 -2 0.56168 8.77317
10 8 -2 4.16947 3.59375
10 -8 2 -3.3968 11.3018
-10 8 2 1.55303 9.07026
10 -8 2 -9.6611 11.3009
-10 -8 -2 1.37024 11.1769
10 -8 2 3.10701 8.48360
-10 -8 -2 3.18957 3.29955
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10 -8 -2 -1.9436 11.8742
-10 8 -2 1.40692 7.81234
10 -8 -2 -9.9373 15.3353
-10 8 -2 12.0119 10.6814
-10 -8 2 -0.8939 12.0496
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10 -8 -2 -1.3122 9.37569
-10 -8 2 7.22871 6.98522
10 8 2 2.84885 8.03394
10 -8 -2 4.91649 3.07411
-10 -9 -2 30.7123 8.15441
10 -9 2 37.2345 9.45396
10 -9 2 26.9774 14.4331
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-10 -9 -2 49.4545 18.8162
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-10 -9 -2 23.9364 5.07256
-10 -9 -2 31.0614 13.6089
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-10 9 2 36.5363 9.68054
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10 -9 2 36.1440 12.6158
10 -9 -2 40.5338 5.13096
10 -9 -2 19.7788 14.5398
-10 -9 2 29.9729 8.65151
10 -9 -2 20.8813 12.9741
10 -9 -2 40.4236 17.9315
-10 9 -2 35.0247 12.1583
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10 -9 -2 39.3379 10.5651
-10 9 -2 33.4875 9.04247
-10 -9 2 42.9138 14.0465
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-10 10 2 213.390 26.6031
10 -10 2 217.689 20.1935
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10 -10 2 277.263 30.3921
10 10 -2 249.277 20.0712
10 10 -2 229.137 25.5034
-10 -10 -2 200.749 22.7687
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10 -10 2 171.596 28.8294
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10 -10 2 248.418 23.8864
-10 -10 -2 215.834 24.6090
10 -10 -2 279.093 30.3735
-10 -10 2 212.056 23.0793
-10 10 -2 282.038 23.4021
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10 -10 -2 227.260 30.0698
10 -10 -2 205.816 19.1377
-10 10 -2 253.047 28.7678
10 -10 -2 249.632 24.8293
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-10 -11 -2 35.5267 15.3403
10 -11 2 38.8772 6.96232
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10 -11 2 31.6838 10.4326
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-10 -11 -2 44.2051 9.77105
-10 -11 -2 23.8010 19.4580
10 11 -2 36.0434 4.66383
-10 11 2 27.4894 9.94559
10 11 -2 25.6330 11.6014
10 -11 2 58.2064 16.1377
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-10 -11 2 9.50835 19.1781
10 -11 -2 28.3690 5.45113
-10 11 -2 38.4681 15.1587
-10 11 -2 27.7639 18.3184
-10 11 -2 45.1458 9.67036
10 -11 -2 21.8111 16.3352
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-10 -11 2 30.3303 9.83439
10 -11 -2 41.0741 11.3849
10 -11 -2 41.0047 15.9608
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10 -12 2 41.4910 6.79274
-10 12 2 34.2632 10.1356
-10 12 2 44.4489 15.4154
10 12 -2 29.2938 11.3170
10 12 -2 20.2864 3.86872
10 12 -2 13.1560 5.99837
10 -12 2 27.5070 10.8812
-10 -12 2 8.51165 16.7929
-10 12 -2 19.9327 20.1481
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-10 12 -2 41.7377 15.6855
-10 12 -2 10.7431 9.11991
10 -12 -2 20.4107 5.10405
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10 -12 -2 19.1711 10.7892
-10 -12 2 26.1493 11.2183
10 -12 -2 5.11776 16.2611
10 -12 -2 44.4877 17.1005
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10 -13 2 157.836 18.2377
10 13 -2 147.604 17.5855
-10 13 2 137.884 21.8898
10 -13 2 175.457 23.8747
10 -13 2 142.397 14.9201
10 13 -2 141.520 19.8543
-10 -13 -2 200.201 21.9623
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-10 -13 -2 102.553 22.7787
-10 13 -2 176.654 28.7548
-10 -13 2 147.300 23.9269
10 -13 -2 84.5251 22.5462
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-10 13 -2 145.508 16.7840
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10 -13 -2 137.176 18.0766
10 -13 -2 182.613 24.0548
-10 -13 2 133.505 16.8728
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-10 -1 -3 82.3546 13.9511
-10 1 3 73.0815 9.65883
-10 -1 -3 77.0823 9.75486
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-10 1 -3 126.266 20.8398
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-10 1 -3 66.4241 7.88771
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10 -1 -3 59.0832 12.2554
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10 2 -3 219.405 21.9423
-10 -2 -3 209.746 24.5248
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10 -2 -3 232.003 26.7183
-10 -2 3 219.932 22.5422
10 -2 -3 200.253 17.8727
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-10 2 -3 230.764 23.2662
10 -2 -3 193.631 21.9239
10 -2 -3 186.074 20.5176
10 -2 -3 197.070 22.9167
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-10 3 3 133.233 12.4710
-10 3 3 115.799 14.5717
-10 3 3 120.836 16.3780
-10 -3 -3 169.999 12.8497
-10 -3 -3 181.816 21.3059
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-10 3 -3 163.296 15.9269
-10 3 -3 154.931 22.4017
-10 -3 3 117.618 15.7907
10 -3 -3 161.859 17.9046
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10 -3 -3 162.452 12.5236
10 -3 -3 172.885 19.3631
-10 -3 3 103.725 13.9175
10 -3 -3 169.128 16.5006
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10 -4 3 209.766 23.4148
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-10 -4 -3 227.520 19.2732
-10 4 3 218.501 22.2047
-10 4 3 201.600 22.1646
10 -4 -3 226.940 24.8989
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-10 -4 3 242.298 20.0139
-10 4 -3 207.721 22.5193
10 -4 -3 224.731 19.1159
10 -4 -3 217.661 22.3832
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-10 -4 3 255.667 21.6219
10 -4 -3 202.747 24.0067
-10 -4 3 247.503 24.1222
10 -4 -3 255.546 28.6379
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-10 -5 -3 150.211 13.2412
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-10 -5 -3 158.317 24.0914
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10 -5 -3 137.460 12.9892
10 -5 -3 175.117 17.1678
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-10 5 -3 187.071 18.4632
10 -5 -3 166.978 26.9036
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10 -5 -3 138.154 18.7776
-10 -5 3 127.507 16.4045
10 -5 -3 154.614 17.8682
-10 -5 3 153.281 17.5242
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10 5 3 122.767 18.9807
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-10 -6 -3 299.124 31.5157
10 -6 3 259.578 27.1554
10 6 -3 301.331 26.0687
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10 -6 -3 290.671 33.5164
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10 -6 -3 316.198 26.0132
10 -6 -3 267.967 28.8534
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10 -6 -3 271.608 22.3529
10 -6 -3 288.398 28.4938
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10 -7 3 486.887 41.1367
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10 -7 3 467.479 39.0164
10 7 -3 460.134 38.9020
-10 7 3 392.215 39.3824
10 7 -3 480.740 36.5727
-10 -7 -3 469.370 38.1469
-10 -7 -3 481.104 44.8303
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10 -7 -3 468.240 40.9171
10 -7 -3 501.674 39.4633
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-10 7 -3 506.295 38.3948
-10 7 -3 512.662 40.3040
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10 -7 -3 455.343 36.7275
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10 8 -3 98.4947 14.1710
-10 -8 -3 101.949 16.3157
10 8 -3 110.239 13.8772
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-10 8 3 126.885 10.7559
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-10 -8 -3 95.9644 12.0417
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10 -8 -3 87.2043 16.5430
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10 -8 -3 100.883 20.6357
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10 -8 -3 97.4399 14.0211
10 -8 -3 80.9265 10.0868
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-10 -9 -3 9.84323 12.8185
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10 -9 -3 18.3933 4.23345
10 -9 -3 6.85474 17.1536
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10 -9 -3 13.6718 13.1765
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10 -9 -3 27.8303 16.4643
-10 -9 3 23.0619 8.12771
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10 -10 -3 228.829 24.6200
10 -10 -3 198.599 23.7196
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-10 -11 -3 3.61904 15.1649
10 -11 3 27.7415 6.21586
10 -11 3 51.1654 15.8508
-10 -11 3 34.2282 16.2129
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10 -11 -3 26.4155 10.9011
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-10 -11 3 30.1111 10.0180
10 -11 -3 23.4327 5.22522
10 -11 -3 37.3654 20.9641
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10 12 -3 136.019 18.8284
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-10 12 3 136.034 19.2416
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10 -12 3 119.660 13.9297
10 -12 -3 164.194 16.9961
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10 -12 -3 118.789 13.0391
10 -12 -3 64.9040 20.5865
-10 -12 3 104.363 15.1524
-10 -12 3 119.330 21.9191
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-10 12 -3 124.502 14.9616
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10 -13 3 35.9525 6.87874
10 13 -3 22.6634 6.82170
10 13 -3 23.6924 4.47034
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-10 13 3 20.1401 10.7849
-10 13 3 34.6610 9.19369
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-10 13 3 50.5929 16.0705
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-10 -13 3 30.0992 18.8325
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-10 0 -4 441.903 32.5444
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10 0 -4 407.861 35.0311
-10 0 4 327.454 33.8431
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-10 0 -7 521.290 42.9324
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-10 -1 -7 20.1541 3.52863
10 -1 7 26.5818 6.55633
-10 -1 -7 21.7723 4.27449
-10 -1 -7 28.1952 20.0402
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-10 -1 -7 33.6265 13.5238
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10 -1 -7 18.7904 4.50640
-10 1 -7 32.4076 5.24004
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10 1 7 33.0448 5.78161
10 -1 -7 30.4786 14.7434
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-10 2 7 178.904 28.4752
10 -2 7 198.868 16.9959
-10 -2 -7 182.686 25.0571
-10 -2 -7 185.375 33.1349
-10 -2 -7 163.013 15.7844
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10 -2 7 169.534 23.2366
-10 -2 -7 163.220 15.0138
-10 2 -7 160.951 15.9539
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10 -2 -7 152.638 15.7037
10 -2 -7 177.247 28.9234
-10 -2 7 208.718 16.9263
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-10 -3 -7 505.469 46.4722
-10 -3 -7 420.690 40.3921
10 -3 7 555.932 41.4456
10 -3 -7 499.039 63.4516
10 -3 -7 462.481 40.5371
10 3 7 479.511 44.1212
10 3 7 494.690 40.6799
10 3 7 516.826 41.0602
-10 -3 7 532.769 41.2339
10 4 -7 -6.5507 16.8421
-10 4 7 5.33510 4.87709
10 -4 7 1.48900 2.49474
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10 -4 7 3.75662 4.40138
-10 4 7 -2.0988 3.80394
-10 -4 -7 -4.4420 13.7627
-10 4 7 5.29181 3.40526
10 4 7 0.48535 4.25165
10 4 7 4.58190 11.3648
10 4 7 5.20274 3.90683
10 -4 -7 0.60560 3.29454
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10 -5 7 26.4990 6.31475
-10 -5 -7 14.5648 14.6636
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10 5 7 12.0700 10.1629
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10 -5 -7 19.1354 13.7434
10 -5 -7 14.4785 4.37988
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10 5 7 27.7727 5.81522
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10 -6 7 197.453 18.9150
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10 6 7 193.361 18.8780
10 -6 -7 245.572 32.8747
10 6 7 208.358 17.5888
10 -6 -7 184.323 17.8210
-10 6 -7 222.256 29.8910
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10 -7 7 37.2296 7.10725
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10 -7 -7 17.3829 15.8969
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10 -7 -7 41.9101 18.8559
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10 -8 -7 53.8835 18.7209
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10 -8 -7 86.6794 21.8689
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10 -11 -7 30.6820 22.2070
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-10 -12 -7 70.3443 28.9494
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10 -1 8 399.589 32.9194
-10 -1 -8 386.434 31.4827
10 -1 -8 443.878 42.7290
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10 -1 -8 331.721 32.1917
-10 -2 -8 24.8694 4.06617
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-10 2 -8 33.6448 20.0148
10 -2 -8 17.3736 4.70090
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-10 -3 -8 11.3469 3.31621
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-10 -3 -8 8.51039 13.7451
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10 -3 -8 10.4210 3.99994
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-10 -4 -8 156.554 24.9217
10 -4 8 206.826 19.4868
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10 -4 -8 167.452 26.0933
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10 -5 8 438.412 36.9353
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10 -8 -8 8.77328 19.3280
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10 -9 -8 89.2655 23.8364
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10 -10 8 7.19036 6.30312
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10 -11 8 74.8727 10.1085
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10 -2 -9 51.2020 18.5606
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-10 -5 -9 36.0263 5.81101
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10 -5 -9 57.0792 18.9810
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10 -8 9 101.685 12.4513
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-10 -2 -10 48.2140 6.45543
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10 -3 10 116.971 13.5690
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-10 -3 -10 120.359 10.9658
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-10 6 10 104.923 13.4623
10 6 10 107.030 12.9594
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10 -7 10 138.837 15.1976
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-10 7 10 142.547 13.0457
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-10 -7 -10 117.740 25.0243
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-10 7 -10 95.6690 11.8744
10 7 10 121.609 14.7654
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10 -7 -10 84.6214 21.7768
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10 -8 10 63.6894 10.2429
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-10 -8 -10 67.9555 23.5669
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10 -8 -10 83.5948 24.5599
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10 -9 10 62.3940 9.89265
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10 -10 10 68.7284 10.5290
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-10 -10 -10 70.0858 25.8060
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-10 -10 10 73.8111 9.90877
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-10 -10 10 70.4651 12.2423
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-10 -1 -11 68.7368 7.98628
-10 -1 11 64.7566 9.19386
-10 -1 11 57.0313 9.57756
10 -1 -11 78.6607 22.6145
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10 -2 11 71.5441 10.6562
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-10 -2 11 102.480 12.0515
-10 -2 11 78.9874 10.1380
-10 2 -11 82.6898 10.8347
10 -3 11 115.961 14.0232
-10 3 11 93.3541 21.9762
-10 3 11 98.4156 12.6020
-10 3 11 110.624 13.7333
-10 -3 -11 96.7205 10.9818
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-10 3 -11 126.209 12.2400
-10 -3 11 105.745 13.0224
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-10 -4 -11 25.8849 18.0759
-10 4 11 17.6270 6.42391
-10 4 11 6.95098 19.1398
-10 -4 -11 16.0643 5.12045
10 -4 11 26.2873 6.97229
-10 4 11 18.6063 5.92763
-10 -4 11 20.5215 6.09094
10 -4 -11 40.2845 20.8459
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-10 -4 11 24.5333 8.08254
10 4 11 18.8757 5.78755
-10 4 -11 16.6056 5.26853
-10 5 11 13.0127 6.39949
-10 5 11 18.8519 5.91177
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10 -5 11 11.0065 6.37716
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-10 -5 11 13.2828 5.92984
-10 -5 11 14.9296 7.51915
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10 5 11 17.8874 5.62511
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-10 6 11 40.1500 21.7099
10 -6 11 24.4462 8.42518
-10 6 11 32.6830 6.61989
-10 6 11 32.9645 5.89201
-10 6 -11 39.8269 5.73006
-10 -6 11 35.0864 8.25774
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-10 -7 -11 9.75723 5.86801
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10 -7 11 0.89308 6.48166
-10 7 11 4.41525 5.55445
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-10 -7 11 -1.4501 7.55984
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-10 -8 -11 5.91635 5.89951
-10 8 11 18.5740 6.07716
-10 8 11 4.97174 21.7156
10 -8 11 25.4526 8.20453
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-10 -1 -12 336.255 31.1580
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-10 1 12 391.059 33.1900
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-10 -2 -12 55.9192 8.77913
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-10 -3 -12 33.8469 6.59403
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-10 3 12 32.4964 7.61910
-10 3 12 27.6758 18.2396
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-10 -3 12 22.5128 6.60252
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-10 -4 -12 81.2127 10.9010
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-10 4 12 76.1078 22.0246
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-10 4 12 76.6936 10.0126
-10 -4 12 78.9642 10.3330
-10 4 -12 92.4021 10.0050
10 4 12 91.1574 10.2901
-10 -4 12 86.8776 11.7533
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-10 5 12 12.5973 4.30506
10 -5 12 10.4343 6.88758
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-10 5 -12 9.26421 4.92046
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-10 -5 12 10.1051 7.17856
10 5 12 14.4299 7.04679
-10 -5 12 11.1909 6.23075
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-10 -6 -12 47.1113 8.35693
-10 -6 -12 75.6194 22.5486
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20 1 -1 57.6781 16.8164
20 1 -1 62.0990 16.9270
-20 1 1 73.8950 19.4057
-20 1 1 61.5987 17.6274
-20 -1 -1 77.2313 17.0988
-20 -1 -1 64.5268 8.73681
20 -1 1 93.2441 20.9494
20 -1 1 77.1268 17.1283
20 -1 1 73.3795 21.1017
-20 -1 1 83.3343 18.0535
-20 -1 1 77.5830 23.1179
20 -1 -1 31.5773 15.9303
-20 1 -1 64.9766 16.2533
-20 1 -1 76.9519 21.1236
-20 -1 1 85.6711 17.8435
20 1 1 80.4458 18.3791
-20 -1 1 80.6608 9.57371
20 -1 -1 67.4255 16.2064
20 -1 -1 63.2068 22.3897
-20 1 -1 79.0166 19.1972
20 0 -2 27.2670 15.6840
20 0 -2 21.8876 14.8094
-20 0 2 28.4061 16.2984
-20 0 2 27.3779 15.9864
-20 0 2 26.0857 6.81215
-20 0 2 26.1604 20.8109
20 0 2 30.2428 16.2937
-20 0 -2 35.9075 16.9038
-20 0 -2 27.3893 19.1495
-20 0 -2 27.4083 14.8937
20 0 2 32.0696 18.9260
;
_shelx_hkl_checksum 80904
_shelx_res_file
;
TITL UM207 - Pca21
C:\Users\C9B3D~1.RIZ\Desktop\UM207A~1\UM207new\UM207.res
created by SHELXL-2019/3 at 16:57:09 on 28-May-2024
CELL 0.71073 16.5337 13.2578 13.4575 90.00 90.00 90.00
ZERR 4 0.0009 0.0007 0.0007 0.00 0.00 0.00
LATT -1
SYMM -X, -Y, 1/2+Z
SYMM 1/2+X, -Y, Z
SYMM 1/2-X, Y, 1/2+Z
SFAC C H BR CO N O S
UNIT 108 88 8 4 12 8 12
TEMP 21
SIZE 0.07 0.21 0.25
OMIT -4 50.5
OMIT 6 3 0
OMIT 2 2 2
L.S. 10
BOND $H
ACTA
FMAP 2
PLAN 20
TWIN
WGHT 0.064500 0.351900
BASF 0.01941
FVAR 0.51044 0.50752
BR1 3 0.551872 0.074669 0.668692 11.00000 0.06515 0.05236 =
0.08254 -0.00127 -0.00847 0.01162
BR2 3 0.012409 0.865072 0.359742 11.00000 0.07165 0.05714 =
0.10044 0.01447 -0.02967 0.00475
CO1 4 0.237084 0.463061 0.619826 11.00000 0.04131 0.04843 =
0.04255 0.00061 -0.00471 -0.00816
EADP S1A C11B
EADP S1B C11A
EADP C12A C13B
EADP C13A C12B
EADP C10A C10B
EXYZ C10A C10B
PART 1
SAME S2 C23 C24 C25 C26
FLAT S1A > C13A
S1A 7 0.134618 0.081109 0.403276 21.00000 0.09053 0.04753 =
0.10723 -0.00622 -0.00038 -0.01988
C10A 1 0.172428 0.198947 0.411967 21.00000 0.05738 0.05726 =
0.04896 -0.00024 -0.01808 -0.01106
C11A 1 0.250792 0.202515 0.374284 21.00000 0.06427 0.06789 =
0.06038 -0.00590 -0.00058 -0.01257
AFIX 43
H11A 2 0.282721 0.260140 0.370529 21.00000 -1.20000
AFIX 0
C12A 1 0.275224 0.102068 0.341566 21.00000 0.07055 0.11365 =
0.06966 -0.00730 0.00101 0.01821
AFIX 43
H12A 2 0.325667 0.088191 0.314214 21.00000 -1.20000
AFIX 0
C13A 1 0.217849 0.031599 0.354760 21.00000 0.11407 0.04916 =
0.08437 0.00164 -0.02851 0.00974
AFIX 43
H13A 2 0.224001 -0.036209 0.338754 21.00000 -1.20000
AFIX 0
PART 2
SAME S2 C23 C24 C25 C26
FLAT S1B > C13B
S1B 7 0.270674 0.210861 0.373822 -21.00000 0.06427 0.06789 =
0.06038 -0.00590 -0.00058 -0.01257
C10B 1 0.172428 0.198947 0.411967 -21.00000 0.05738 0.05726 =
0.04896 -0.00024 -0.01808 -0.01106
C11B 1 0.144929 0.102493 0.383923 -21.00000 0.09053 0.04753 =
0.10723 -0.00622 -0.00038 -0.01988
AFIX 43
H11B 2 0.093368 0.077546 0.396529 -21.00000 -1.20000
AFIX 0
C12B 1 0.208296 0.047488 0.332613 -21.00000 0.11407 0.04916 =
0.08437 0.00164 -0.02851 0.00974
AFIX 43
H12B 2 0.200919 -0.017372 0.307899 -21.00000 -1.20000
AFIX 0
C13B 1 0.278218 0.097597 0.323710 -21.00000 0.07055 0.11365 =
0.06966 -0.00730 0.00101 0.01821
AFIX 43
H13B 2 0.324532 0.072173 0.293535 -21.00000 -1.20000
AFIX 0
PART 0
S2 7 0.419316 0.856302 0.599081 11.00000 0.15310 0.06498 =
0.10782 -0.00187 -0.01574 -0.03857
S3 7 0.362699 0.485494 0.286521 11.00000 0.03798 0.07340 =
0.03561 0.01053 -0.00273 -0.00658
O1 6 0.329451 0.432308 0.692419 11.00000 0.03965 0.04721 =
0.05066 -0.00800 -0.00958 -0.00156
O2 6 0.136821 0.493423 0.563593 11.00000 0.03894 0.04902 =
0.04703 0.00651 -0.01148 -0.01370
N1 5 0.212523 0.312658 0.606461 11.00000 0.03788 0.04863 =
0.03383 0.00206 -0.00523 -0.01362
N2 5 0.259905 0.614000 0.640388 11.00000 0.03363 0.04594 =
0.03440 -0.00367 0.00102 -0.00912
N3 5 0.297733 0.462720 0.475622 11.00000 0.06909 0.06460 =
0.03929 -0.00084 0.01731 -0.01731
C1 1 0.376967 0.352117 0.682989 11.00000 0.03550 0.04690 =
0.03165 0.00232 -0.00236 -0.00501
C2 1 0.457997 0.360913 0.713784 11.00000 0.04288 0.04432 =
0.04493 0.00068 -0.00450 -0.00781
AFIX 43
H2 2 0.477137 0.422354 0.737428 11.00000 -1.20000
AFIX 0
C3 1 0.509329 0.278678 0.709077 11.00000 0.03452 0.05869 =
0.04403 0.00400 -0.00495 -0.00173
AFIX 43
H3 2 0.562946 0.284761 0.729091 11.00000 -1.20000
AFIX 0
C4 1 0.480421 0.187418 0.674439 11.00000 0.04444 0.05088 =
0.04578 0.00324 -0.00215 0.00347
C5 1 0.401918 0.176719 0.643859 11.00000 0.05110 0.04346 =
0.04553 -0.00135 -0.00329 -0.00589
AFIX 43
H5 2 0.383339 0.114693 0.621040 11.00000 -1.20000
AFIX 0
C6 1 0.350251 0.259235 0.647188 11.00000 0.03694 0.04624 =
0.03844 0.00199 -0.00058 -0.00520
C7 1 0.266033 0.243384 0.618658 11.00000 0.04309 0.04635 =
0.03708 -0.00157 -0.00540 -0.01235
AFIX 43
H7 2 0.249574 0.177126 0.608361 11.00000 -1.20000
AFIX 0
C8 1 0.131726 0.278804 0.575241 11.00000 0.03550 0.05721 =
0.05376 -0.00069 -0.00465 -0.01826
AFIX 23
H8A 2 0.090957 0.323264 0.602955 11.00000 -1.20000
H8B 2 0.121859 0.211250 0.600127 11.00000 -1.20000
AFIX 0
C9 1 0.125510 0.279130 0.460179 11.00000 0.04570 0.05615 =
0.05941 -0.00389 -0.02171 -0.00458
AFIX 23
H9A 2 0.069143 0.271940 0.441488 11.00000 -1.20000
H9B 2 0.144141 0.343855 0.435571 11.00000 -1.20000
AFIX 0
C14 1 0.113505 0.577443 0.518110 11.00000 0.03532 0.04307 =
0.03587 -0.00354 -0.00040 -0.00391
C15 1 0.042306 0.572636 0.460007 11.00000 0.04146 0.05575 =
0.05292 0.00347 -0.01114 -0.00977
AFIX 43
H15 2 0.015054 0.511740 0.452554 11.00000 -1.20000
AFIX 0
C16 1 0.013591 0.658204 0.414664 11.00000 0.04222 0.06121 =
0.05516 0.00613 -0.01406 -0.00290
AFIX 43
H16 2 -0.033422 0.655192 0.376839 11.00000 -1.20000
AFIX 0
C17 1 0.054280 0.749178 0.424916 11.00000 0.04695 0.05021 =
0.05078 0.00475 -0.00513 0.00024
C18 1 0.122802 0.755487 0.479745 11.00000 0.04526 0.04030 =
0.05069 -0.00064 -0.00163 -0.00321
AFIX 43
H18 2 0.149634 0.816870 0.485418 11.00000 -1.20000
AFIX 0
C19 1 0.153573 0.669586 0.528163 11.00000 0.03388 0.04991 =
0.03615 -0.00099 0.00129 -0.00596
C20 1 0.220796 0.683138 0.594762 11.00000 0.03683 0.04152 =
0.03986 -0.00318 0.00142 -0.00914
AFIX 43
H20 2 0.237569 0.749152 0.605786 11.00000 -1.20000
AFIX 0
C21 1 0.326725 0.646489 0.705218 11.00000 0.04649 0.04990 =
0.04304 0.00040 -0.01452 -0.01562
AFIX 23
H21A 2 0.332972 0.598757 0.759303 11.00000 -1.20000
H21B 2 0.314115 0.711868 0.733624 11.00000 -1.20000
AFIX 0
C22 1 0.405642 0.653307 0.646892 11.00000 0.03757 0.05616 =
0.06977 0.00154 -0.01434 -0.00976
AFIX 23
H22A 2 0.449655 0.666832 0.692650 11.00000 -1.20000
H22B 2 0.416165 0.588816 0.615403 11.00000 -1.20000
AFIX 0
C23 1 0.404056 0.733482 0.569341 11.00000 0.04352 0.04718 =
0.07826 0.00098 0.00410 -0.01061
C24 1 0.383426 0.720107 0.464812 11.00000 0.05669 0.03891 =
0.05194 0.00733 0.01221 -0.00890
AFIX 43
H24 2 0.373618 0.659691 0.431828 11.00000 -1.20000
AFIX 0
C25 1 0.381442 0.821103 0.423135 11.00000 0.12863 0.08752 =
0.06385 0.01730 0.01732 0.00493
AFIX 43
H25 2 0.368619 0.832619 0.356811 11.00000 -1.20000
AFIX 0
C26 1 0.398763 0.895387 0.484274 11.00000 0.18130 0.04463 =
0.10273 0.00823 0.02241 -0.01883
AFIX 43
H26 2 0.399461 0.962840 0.465323 11.00000 -1.20000
AFIX 0
C27 1 0.322249 0.471394 0.396369 11.00000 0.03113 0.04192 =
0.04800 0.00097 -0.00319 -0.00457
HKLF 4
REM UM207 - Pca21
REM wR2 = 0.0956, GooF = S = 1.060, Restrained GooF = 1.061 for all data
REM R1 = 0.0332 for 4887 Fo > 4sig(Fo) and 0.0358 for all 5236 data
REM 357 parameters refined using 35 restraints
END
WGHT 0.0645 0.3446
REM Highest difference peak 0.368, deepest hole -0.651, 1-sigma level 0.065
Q1 1 0.5171 0.0767 0.6916 11.00000 0.05 0.37
Q2 1 0.0471 0.8561 0.3551 11.00000 0.05 0.36
Q3 1 0.5817 0.0958 0.6754 11.00000 0.05 0.33
Q4 1 0.3823 0.7203 0.5013 11.00000 0.05 0.33
Q5 1 0.3677 0.7375 0.4547 11.00000 0.05 0.32
Q6 1 0.0019 0.8775 0.4155 11.00000 0.05 0.31
Q7 1 0.3659 0.8651 0.6210 11.00000 0.05 0.30
Q8 1 -0.0154 0.8389 0.3339 11.00000 0.05 0.30
Q9 1 0.2627 0.5537 0.6347 11.00000 0.05 0.28
Q10 1 0.5409 0.0619 0.6242 11.00000 0.05 0.26
Q11 1 0.3178 0.4803 0.3050 11.00000 0.05 0.25
Q12 1 0.1752 0.4668 0.5753 11.00000 0.05 0.25
Q13 1 0.2139 0.3735 0.6144 11.00000 0.05 0.24
Q14 1 0.3810 0.5006 0.2828 11.00000 0.05 0.24
Q15 1 0.3871 0.7792 0.5901 11.00000 0.05 0.24
Q16 1 0.3402 0.4974 0.2422 11.00000 0.05 0.23
Q17 1 0.1312 0.1171 0.3937 11.00000 0.05 0.22
Q18 1 0.2733 0.4620 0.4812 11.00000 0.05 0.22
Q19 1 0.0861 0.5656 0.4646 11.00000 0.05 0.22
Q20 1 0.1627 0.1531 0.4054 11.00000 0.05 0.22
;
_shelx_res_checksum 69679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.55187(4) 0.07467(5) 0.66869(6) 0.0667(2) Uani d 1 . .
Br Br2 0.01241(5) 0.86507(5) 0.35974(7) 0.0764(2) Uani d 1 . .
Co Co1 0.23708(4) 0.46306(5) 0.61983(6) 0.04410(19) Uani d 1 . .
S S1A 0.1346(4) 0.0811(4) 0.4033(5) 0.0818(17) Uani d 0.508(10) A 1
C C10A 0.1724(4) 0.1989(4) 0.4120(4) 0.0545(14) Uani d 0.508(10) A 1
C C11A 0.2508(13) 0.203(2) 0.374(2) 0.0642(14) Uani d 0.508(10) A 1
H H11A 0.282721 0.260140 0.370529 0.077 Uiso calc 0.508(10) A 1
C C12A 0.275(2) 0.102(3) 0.342(4) 0.085(5) Uani d 0.508(10) A 1
H H12A 0.325667 0.088191 0.314214 0.102 Uiso calc 0.508(10) A 1
C C13A 0.218(2) 0.032(2) 0.355(3) 0.083(7) Uani d 0.508(10) A 1
H H13A 0.224001 -0.036209 0.338754 0.099 Uiso calc 0.508(10) A 1
S S1B 0.2707(3) 0.2109(5) 0.3738(5) 0.0642(14) Uani d 0.492(10) A 2
C C10B 0.1724(4) 0.1989(4) 0.4120(4) 0.0545(14) Uani d 0.492(10) A 2
C C11B 0.1449(17) 0.1025(16) 0.384(2) 0.0818(17) Uani d 0.492(10) A 2
H H11B 0.093368 0.077546 0.396529 0.098 Uiso calc 0.492(10) A 2
C C12B 0.208(2) 0.047(2) 0.333(3) 0.083(7) Uani d 0.492(10) A 2
H H12B 0.200919 -0.017372 0.307899 0.099 Uiso calc 0.492(10) A 2
C C13B 0.278(2) 0.098(3) 0.324(4) 0.085(5) Uani d 0.492(10) A 2
H H13B 0.324532 0.072173 0.293535 0.102 Uiso calc 0.492(10) A 2
S S2 0.4193(2) 0.85630(18) 0.5991(2) 0.1086(9) Uani d 1 . .
S S3 0.36270(8) 0.48549(13) 0.28652(10) 0.0490(3) Uani d 1 . .
O O1 0.3295(2) 0.4323(3) 0.6924(3) 0.0458(8) Uani d 1 . .
O O2 0.1368(2) 0.4934(3) 0.5636(3) 0.0450(8) Uani d 1 . .
N N1 0.2125(2) 0.3127(3) 0.6065(3) 0.0401(9) Uani d 1 . .
N N2 0.2599(2) 0.6140(3) 0.6404(3) 0.0380(9) Uani d 1 . .
N N3 0.2977(3) 0.4627(4) 0.4756(4) 0.0577(13) Uani d 1 . .
C C1 0.3770(3) 0.3521(4) 0.6830(4) 0.0380(10) Uani d 1 . .
C C2 0.4580(3) 0.3609(4) 0.7138(4) 0.0440(11) Uani d 1 . .
H H2 0.477137 0.422354 0.737428 0.053 Uiso calc 1 . .
C C3 0.5093(3) 0.2787(4) 0.7091(4) 0.0457(12) Uani d 1 . .
H H3 0.562946 0.284761 0.729091 0.055 Uiso calc 1 . .
C C4 0.4804(3) 0.1874(4) 0.6744(4) 0.0470(11) Uani d 1 . .
C C5 0.4019(3) 0.1767(4) 0.6439(4) 0.0467(12) Uani d 1 . .
H H5 0.383339 0.114693 0.621040 0.056 Uiso calc 1 . .
C C6 0.3503(3) 0.2592(4) 0.6472(3) 0.0405(11) Uani d 1 . .
C C7 0.2660(3) 0.2434(4) 0.6187(4) 0.0422(10) Uani d 1 . .
H H7 0.249574 0.177126 0.608361 0.051 Uiso calc 1 . .
C C8 0.1317(3) 0.2788(5) 0.5752(4) 0.0488(13) Uani d 1 . .
H H8A 0.090957 0.323264 0.602955 0.059 Uiso calc 1 . .
H H8B 0.121859 0.211250 0.600127 0.059 Uiso calc 1 . .
C C9 0.1255(3) 0.2791(5) 0.4602(4) 0.0538(14) Uani d 1 . .
H H9A 0.069143 0.271940 0.441488 0.065 Uiso calc 1 A 1
H H9B 0.144141 0.343855 0.435571 0.065 Uiso calc 1 A 1
C C14 0.1135(3) 0.5774(4) 0.5181(4) 0.0381(10) Uani d 1 . .
C C15 0.0423(3) 0.5726(4) 0.4600(4) 0.0500(13) Uani d 1 . .
H H15 0.015054 0.511740 0.452554 0.060 Uiso calc 1 . .
C C16 0.0136(3) 0.6582(5) 0.4147(5) 0.0529(13) Uani d 1 . .
H H16 -0.033422 0.655192 0.376839 0.063 Uiso calc 1 . .
C C17 0.0543(3) 0.7492(5) 0.4249(4) 0.0493(13) Uani d 1 . .
C C18 0.1228(3) 0.7555(4) 0.4797(4) 0.0454(11) Uani d 1 . .
H H18 0.149634 0.816870 0.485418 0.054 Uiso calc 1 . .
C C19 0.1536(3) 0.6696(4) 0.5282(4) 0.0400(10) Uani d 1 . .
C C20 0.2208(3) 0.6831(4) 0.5948(4) 0.0394(11) Uani d 1 . .
H H20 0.237569 0.749152 0.605786 0.047 Uiso calc 1 . .
C C21 0.3267(3) 0.6465(4) 0.7052(4) 0.0465(12) Uani d 1 . .
H H21A 0.332972 0.598757 0.759303 0.056 Uiso calc 1 . .
H H21B 0.314115 0.711868 0.733624 0.056 Uiso calc 1 . .
C C22 0.4056(3) 0.6533(5) 0.6469(5) 0.0545(14) Uani d 1 . .
H H22A 0.449655 0.666832 0.692650 0.065 Uiso calc 1 . .
H H22B 0.416165 0.588816 0.615403 0.065 Uiso calc 1 . .
C C23 0.4041(3) 0.7335(4) 0.5693(5) 0.0563(14) Uani d 1 . .
C C24 0.3834(3) 0.7201(4) 0.4648(4) 0.0492(13) Uani d 1 . .
H H24 0.373618 0.659691 0.431828 0.059 Uiso calc 1 . .
C C25 0.3814(6) 0.8211(7) 0.4231(6) 0.093(3) Uani d 1 . .
H H25 0.368619 0.832619 0.356811 0.112 Uiso calc 1 . .
C C26 0.3988(8) 0.8954(6) 0.4843(8) 0.110(4) Uani d 1 . .
H H26 0.399461 0.962840 0.465323 0.131 Uiso calc 1 . .
C C27 0.3222(3) 0.4714(4) 0.3964(4) 0.0403(11) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0652(4) 0.0524(3) 0.0825(4) 0.0116(3) -0.0085(3) -0.0013(3)
Br2 0.0716(5) 0.0571(4) 0.1004(5) 0.0047(3) -0.0297(4) 0.0145(4)
Co1 0.0413(4) 0.0484(4) 0.0426(3) -0.0082(3) -0.0047(3) 0.0006(3)
S1A 0.091(3) 0.048(3) 0.107(4) -0.0199(19) 0.000(2) -0.006(2)
C10A 0.057(3) 0.057(3) 0.049(3) -0.011(3) -0.018(3) 0.000(3)
C11A 0.064(3) 0.068(2) 0.0604(16) -0.013(2) -0.001(2) -0.0059(15)
C12A 0.071(5) 0.114(7) 0.070(15) 0.018(5) 0.001(6) -0.007(6)
C13A 0.114(10) 0.049(8) 0.084(16) 0.010(7) -0.029(11) 0.002(10)
S1B 0.064(3) 0.068(2) 0.0604(16) -0.013(2) -0.001(2) -0.0059(15)
C10B 0.057(3) 0.057(3) 0.049(3) -0.011(3) -0.018(3) 0.000(3)
C11B 0.091(3) 0.048(3) 0.107(4) -0.0199(19) 0.000(2) -0.006(2)
C12B 0.114(10) 0.049(8) 0.084(16) 0.010(7) -0.029(11) 0.002(10)
C13B 0.071(5) 0.114(7) 0.070(15) 0.018(5) 0.001(6) -0.007(6)
S2 0.153(2) 0.0650(12) 0.1078(18) -0.0386(14) -0.0157(17) -0.0019(11)
S3 0.0380(6) 0.0734(9) 0.0356(6) -0.0066(6) -0.0027(5) 0.0105(6)
O1 0.0396(18) 0.0472(18) 0.051(2) -0.0016(15) -0.0096(15) -0.0080(16)
O2 0.0389(18) 0.049(2) 0.0470(18) -0.0137(15) -0.0115(16) 0.0065(17)
N1 0.0379(19) 0.049(2) 0.034(2) -0.0136(18) -0.0052(18) 0.0021(17)
N2 0.0336(19) 0.046(2) 0.034(2) -0.0091(17) 0.0010(16) -0.0037(17)
N3 0.069(3) 0.065(3) 0.039(3) -0.017(3) 0.017(2) -0.001(2)
C1 0.035(2) 0.047(2) 0.032(2) -0.0050(19) -0.0024(19) 0.002(2)
C2 0.043(3) 0.044(3) 0.045(3) -0.008(2) -0.004(2) 0.001(2)
C3 0.035(2) 0.059(3) 0.044(3) -0.002(2) -0.005(2) 0.004(2)
C4 0.044(3) 0.051(3) 0.046(3) 0.003(2) -0.002(3) 0.003(2)
C5 0.051(3) 0.043(3) 0.046(3) -0.006(2) -0.003(2) -0.001(2)
C6 0.037(2) 0.046(3) 0.038(3) -0.005(2) -0.0006(19) 0.002(2)
C7 0.043(3) 0.046(3) 0.037(2) -0.012(2) -0.005(2) -0.002(2)
C8 0.035(2) 0.057(3) 0.054(3) -0.018(2) -0.005(2) -0.001(3)
C9 0.046(3) 0.056(3) 0.059(3) -0.005(2) -0.022(3) -0.004(3)
C14 0.035(2) 0.043(3) 0.036(2) -0.0039(19) 0.000(2) -0.004(2)
C15 0.041(3) 0.056(3) 0.053(3) -0.010(2) -0.011(2) 0.003(3)
C16 0.042(3) 0.061(3) 0.055(3) -0.003(2) -0.014(3) 0.006(3)
C17 0.047(3) 0.050(3) 0.051(3) 0.000(2) -0.005(2) 0.005(2)
C18 0.045(3) 0.040(2) 0.051(3) -0.003(2) -0.002(2) -0.001(2)
C19 0.034(2) 0.050(3) 0.036(2) -0.006(2) 0.001(2) -0.001(2)
C20 0.037(2) 0.042(3) 0.040(3) -0.009(2) 0.001(2) -0.003(2)
C21 0.046(3) 0.050(3) 0.043(3) -0.016(2) -0.015(2) 0.000(2)
C22 0.038(3) 0.056(3) 0.070(4) -0.010(2) -0.014(3) 0.002(3)
C23 0.044(3) 0.047(3) 0.078(4) -0.011(2) 0.004(3) 0.001(3)
C24 0.057(3) 0.039(3) 0.052(3) -0.009(2) 0.012(3) 0.007(2)
C25 0.129(8) 0.088(6) 0.064(5) 0.005(5) 0.017(5) 0.017(4)
C26 0.181(11) 0.045(4) 0.103(7) -0.019(5) 0.022(7) 0.008(5)
C27 0.031(2) 0.042(3) 0.048(3) -0.0046(19) -0.003(2) 0.001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 N1 . . 89.74(16) yes
O1 Co1 N2 . . 89.54(16) yes
O2 Co1 N2 . . 90.44(16) yes
O2 Co1 N1 . . 89.90(16) yes
O1 Co1 O2 . . 172.12(17) yes
N3 Co1 S3 . 4_555 169.20(14) yes
N1 Co1 N2 . . 177.19(16) yes
N1 Co1 S3 . 4_555 93.23(11) yes
O1 Co1 N3 . . 95.1(2) yes
O1 Co1 S3 . 4_555 94.97(12) yes
O2 Co1 N3 . . 92.7(2) yes
N2 Co1 S3 . 4_555 84.08(11) yes
N1 Co1 N3 . . 90.63(18) yes
O2 Co1 S3 . 4_555 77.21(12) yes
C27 N3 Co1 . . 171.2(5) yes
N3 C27 S3 . . 176.4(5) yes
N2 Co1 N3 . . 92.14(18) ?
C13A S1A C10A . . 95.0(12) ?
C11A C10A C9 . . 128.9(12) ?
C11A C10A S1A . . 110.6(12) ?
C9 C10A S1A . . 120.4(5) ?
C10A C11A C12A . . 109.7(19) ?
C10A C11A H11A . . 125.2 ?
C12A C11A H11A . . 125.2 ?
C13A C12A C11A . . 114(2) ?
C13A C12A H12A . . 123.2 ?
C11A C12A H12A . . 123.2 ?
C12A C13A S1A . . 111(2) ?
C12A C13A H13A . . 124.4 ?
S1A C13A H13A . . 124.4 ?
C13B S1B C10B . . 96.3(12) ?
C11B C10B C9 . . 127.3(12) ?
C11B C10B S1B . . 108.1(12) ?
C9 C10B S1B . . 124.6(5) ?
C10B C11B C12B . . 110.5(19) ?
C10B C11B H11B . . 124.7 ?
C12B C11B H11B . . 124.7 ?
C13B C12B C11B . . 115(3) ?
C13B C12B H12B . . 122.7 ?
C11B C12B H12B . . 122.7 ?
C12B C13B S1B . . 110(2) ?
C12B C13B H13B . . 124.8 ?
S1B C13B H13B . . 124.8 ?
C26 S2 C23 . . 92.8(4) ?
C1 O1 Co1 . . 127.7(3) ?
C14 O2 Co1 . . 128.7(3) ?
C7 N1 C8 . . 116.3(5) ?
C7 N1 Co1 . . 123.3(3) ?
C8 N1 Co1 . . 120.2(4) ?
C20 N2 C21 . . 117.0(4) ?
C20 N2 Co1 . . 122.7(3) ?
C21 N2 Co1 . . 120.2(3) ?
O1 C1 C6 . . 123.6(4) ?
O1 C1 C2 . . 118.0(4) ?
C6 C1 C2 . . 118.5(5) ?
C3 C2 C1 . . 120.4(5) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 119.6(5) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C5 C4 C3 . . 121.3(5) ?
C5 C4 Br1 . . 119.6(4) ?
C3 C4 Br1 . . 119.1(4) ?
C4 C5 C6 . . 119.5(5) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C5 C6 C1 . . 120.8(4) ?
C5 C6 C7 . . 117.7(5) ?
C1 C6 C7 . . 121.4(5) ?
N1 C7 C6 . . 126.0(5) ?
N1 C7 H7 . . 117.0 ?
C6 C7 H7 . . 117.0 ?
N1 C8 C9 . . 110.1(4) ?
N1 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
N1 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
C10B C9 C8 . . 113.8(5) ?
C10A C9 C8 . . 113.8(5) ?
C10A C9 H9A . . 108.8 ?
C8 C9 H9A . . 108.8 ?
C10A C9 H9B . . 108.8 ?
C8 C9 H9B . . 108.8 ?
H9A C9 H9B . . 107.7 ?
O2 C14 C19 . . 123.5(5) ?
O2 C14 C15 . . 117.3(4) ?
C19 C14 C15 . . 119.2(5) ?
C16 C15 C14 . . 119.8(5) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 120.4(5) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 120.9(5) ?
C18 C17 Br2 . . 120.4(4) ?
C16 C17 Br2 . . 118.7(4) ?
C17 C18 C19 . . 120.3(5) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C14 C19 C18 . . 119.4(5) ?
C14 C19 C20 . . 122.4(5) ?
C18 C19 C20 . . 117.8(5) ?
N2 C20 C19 . . 126.9(5) ?
N2 C20 H20 . . 116.6 ?
C19 C20 H20 . . 116.6 ?
N2 C21 C22 . . 110.8(4) ?
N2 C21 H21A . . 109.5 ?
C22 C21 H21A . . 109.5 ?
N2 C21 H21B . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.1 ?
C23 C22 C21 . . 112.8(5) ?
C23 C22 H22A . . 109.0 ?
C21 C22 H22A . . 109.0 ?
C23 C22 H22B . . 109.0 ?
C21 C22 H22B . . 109.0 ?
H22A C22 H22B . . 107.8 ?
C24 C23 C22 . . 126.4(5) ?
C24 C23 S2 . . 112.3(5) ?
C22 C23 S2 . . 121.1(5) ?
C25 C24 C23 . . 105.4(6) ?
C25 C24 H24 . . 127.3 ?
C23 C24 H24 . . 127.3 ?
C26 C25 C24 . . 116.4(8) ?
C26 C25 H25 . . 121.8 ?
C24 C25 H25 . . 121.8 ?
C25 C26 S2 . . 113.1(7) ?
C25 C26 H26 . . 123.5 ?
S2 C26 H26 . . 123.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 1.858(4) yes
Co1 O2 . 1.866(4) yes
Co1 N1 . 2.043(4) yes
Co1 N2 . 2.055(4) yes
Co1 N3 . 2.184(5) yes
Co1 S3 4_555 2.800(2) yes
Br1 C4 . 1.907(5) ?
Br2 C17 . 1.900(6) ?
S1A C13A . 1.66(2) ?
S1A C10A . 1.687(7) ?
C10A C11A . 1.39(2) ?
C10A C9 . 1.467(9) ?
C11A C12A . 1.46(2) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.343(19) ?
C12A H12A . 0.9300 ?
C13A H13A . 0.9300 ?
S1B C13B . 1.65(2) ?
S1B C10B . 1.711(7) ?
C10B C11B . 1.41(2) ?
C10B C9 . 1.467(9) ?
C11B C12B . 1.45(3) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.339(19) ?
C12B H12B . 0.9300 ?
C13B H13B . 0.9300 ?
S2 C26 . 1.665(11) ?
S2 C23 . 1.696(6) ?
S3 C27 . 1.633(5) ?
O1 C1 . 1.328(6) ?
O2 C14 . 1.328(6) ?
N1 C7 . 1.286(7) ?
N1 C8 . 1.471(6) ?
N2 C20 . 1.279(7) ?
N2 C21 . 1.472(6) ?
N3 C27 . 1.147(7) ?
C1 C6 . 1.394(7) ?
C1 C2 . 1.407(7) ?
C2 C3 . 1.383(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.382(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.369(8) ?
C5 C6 . 1.389(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.460(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.552(9) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C14 C19 . 1.396(7) ?
C14 C15 . 1.415(7) ?
C15 C16 . 1.373(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.388(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.355(8) ?
C18 C19 . 1.407(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.439(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.525(8) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.490(9) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.458(9) ?
C24 C25 . 1.452(10) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.315(13) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
_cod_database_fobs_code 2312548