#------------------------------------------------------------------------------
#$Date: 2024-07-24 05:04:56 +0300 (Wed, 24 Jul 2024) $
#$Revision: 293524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572159.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_1572159
loop_
_publ_author_name
'Lerch, Timothy G.'
'Gau, Michael'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
Chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)
;
_journal_coeditor_code BT4153
_journal_issue 7
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624007041
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac '[Rh Cl (C8 H12) (C8 H15 N3)]'
_chemical_formula_moiety 'C16 H27 Cl N3 Rh'
_chemical_formula_sum 'C16 H27 Cl N3 Rh'
_chemical_formula_weight 399.76
_chemical_name_systematic
Chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)rhodium(I)
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 76.4100(10)
_cell_angle_beta 83.4550(10)
_cell_angle_gamma 80.3450(10)
_cell_formula_units_Z 4
_cell_length_a 9.62530(10)
_cell_length_b 13.6771(2)
_cell_length_c 13.7938(2)
_cell_measurement_reflns_used 36515
_cell_measurement_temperature 100
_cell_measurement_theta_max 28.2780
_cell_measurement_theta_min 1.9730
_cell_volume 1734.78(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device '\k-geometry diffractometer'
_diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0366
_diffrn_reflns_av_unetI/netI 0.0230
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 52942
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.282
_diffrn_reflns_theta_min 1.918
_exptl_absorpt_coefficient_mu 1.136
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.76992
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.531
_exptl_crystal_description block
_exptl_crystal_F_000 824
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.15
_refine_diff_density_max 1.016
_refine_diff_density_min -0.501
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.026
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 385
_refine_ls_number_reflns 8619
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.026
_refine_ls_R_factor_all 0.0284
_refine_ls_R_factor_gt 0.0252
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+2.0009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0648
_refine_ls_wR_factor_ref 0.0663
_reflns_number_gt 7885
_reflns_number_total 8619
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file bt4153.cif
_cod_data_source_block I
_cod_database_code 1572159
_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_hkl_file
;
0 0 2 71982.9 1930.57 8
0 0 2 74083.0 1929.26 2
0 0 3 5262.59 153.369 8
0 0 3 5307.24 151.812 2
0 0 3 5258.71 151.453 5
0 0 4 8150.29 231.051 8
0 0 4 8038.58 228.306 2
0 0 4 7894.40 228.039 5
0 0 5 2355.50 83.6795 8
0 0 5 2286.92 85.1968 9
0 0 5 2351.35 81.1092 2
0 0 5 2321.16 81.1934 5
0 0 6 18836.7 517.436 3
0 0 6 19314.1 549.428 4
0 0 6 19159.0 526.863 8
0 0 6 19083.9 530.201 9
0 0 6 18438.1 522.101 2
0 0 6 18793.0 523.648 5
0 0 7 627.332 49.6486 4
0 0 7 545.849 31.9417 3
0 0 7 675.651 42.4355 9
0 0 7 659.485 39.1932 8
0 0 7 618.403 36.3634 2
0 0 7 572.359 35.9371 5
0 0 8 12207.5 351.301 7
0 0 8 12844.1 373.182 9
0 0 8 12196.1 362.211 5
0 0 8 12827.3 366.607 8
0 0 8 12254.5 359.577 2
0 0 8 13177.5 397.772 4
0 0 8 12210.3 354.240 3
0 0 9 3230.00 110.720 7
0 0 9 3180.13 128.481 9
0 0 9 3286.12 121.254 5
0 0 9 3273.08 123.639 8
0 0 9 3228.68 118.403 2
0 0 9 3193.20 147.650 4
0 0 9 3266.35 113.233 3
0 0 10 1499.71 63.5322 7
0 0 10 1448.76 79.4300 9
0 0 10 1488.26 72.0229 5
0 0 10 1595.82 97.3332 4
0 0 10 1425.93 64.5979 3
0 0 10 1570.52 71.7663 2
0 0 10 1341.60 72.1787 8
0 0 11 164.175 27.6185 9
0 0 11 174.048 20.4967 7
0 0 11 152.172 24.0680 8
0 0 11 175.511 23.7593 5
0 0 11 169.094 34.9287 4
0 0 11 186.932 21.2648 3
0 0 11 168.067 22.7885 2
0 0 12 42.3473 12.6097 3
0 0 12 67.4681 20.9572 9
0 0 12 60.4288 16.1359 2
0 0 12 79.8188 27.0249 4
0 0 12 37.2358 12.1240 7
0 0 12 83.3809 19.5693 8
0 0 13 275.189 26.3411 7
0 0 13 294.297 27.7061 3
0 0 13 286.636 39.2929 9
0 0 13 296.159 32.0420 2
0 0 13 334.430 36.2929 8
0 0 13 344.598 52.1753 4
0 0 14 315.474 29.1523 7
0 0 14 321.877 29.5408 3
0 0 14 397.863 37.3750 2
0 0 14 342.209 37.8742 8
0 0 14 353.536 45.7917 9
0 0 14 377.367 56.9378 4
0 0 15 489.228 58.1055 11
0 0 15 399.294 32.3849 7
0 0 15 512.093 57.2022 9
0 0 15 463.310 56.9322 10
0 0 15 527.284 48.7138 8
0 0 15 464.029 40.5740 2
0 0 15 424.030 61.3869 4
0 0 16 355.855 52.4094 10
0 0 16 443.806 46.4052 8
0 0 16 406.288 54.0047 9
0 0 16 418.668 56.8731 11
0 0 17-24.8416 24.6927 9
0 0 17 6.83389 26.4061 11
0 0 17 27.5536 26.6167 10
0 -1 17 1409.25 99.7185 9
0 -1 17 1559.99 109.594 11
0 -1 17 1315.36 102.428 10
0 -1 16 160.779 36.0866 10
0 -1 16 192.050 38.8143 11
0 -1 16 200.943 38.8392 9
0 -1 16 301.586 39.0585 8
0 -1 15 2689.81 144.821 11
0 -1 15 2967.31 129.588 8
0 -1 15 2532.91 106.539 7
0 -1 15 2748.25 138.871 9
0 -1 15 2787.18 146.898 10
0 -1 15 2695.64 120.904 2
0 -1 15 2748.03 163.758 4
0 -1 14 14.7574 26.8213 4
0 -1 14 62.3877 20.3978 8
0 -1 14 42.9581 16.3004 7
0 -1 14 60.9496 9.38880 3
0 -1 14 43.4361 20.7778 9
0 -1 14 57.6558 24.8036 10
0 -1 14 56.8729 19.4785 2
0 -1 14 91.5600 28.4151 11
0 -1 13 2996.90 142.553 11
0 -1 13 2754.14 121.855 8
0 -1 13 2646.49 106.256 7
0 -1 13 2545.62 90.8120 3
0 -1 13 2747.62 128.854 9
0 -1 13 2754.89 138.214 10
0 -1 13 2669.02 117.860 2
0 -1 13 3023.76 160.817 4
0 -1 12 728.938 62.7589 11
0 -1 12 728.037 53.5394 8
0 -1 12 707.538 45.2123 7
0 -1 12 695.661 37.0754 3
0 -1 12 721.423 57.1458 9
0 -1 12 836.451 67.2144 10
0 -1 12 791.506 54.2086 2
0 -1 12 614.609 68.4047 4
0 -1 11 3200.32 145.186 11
0 -1 11 3404.82 110.283 3
0 -1 11 3189.02 119.266 7
0 -1 11 3092.74 144.758 10
0 -1 11 3448.21 134.075 8
0 -1 11 3136.14 129.565 2
0 -1 11 3206.65 160.629 4
0 -1 11 3112.67 134.888 9
0 -1 10 1908.91 90.1703 2
0 -1 10 2033.05 95.4872 9
0 -1 10 2098.92 93.9822 8
0 -1 10 1948.57 113.674 4
0 -1 10 1994.69 83.1447 7
0 -1 10 1997.59 74.5835 3
0 -1 9 1796.56 81.8397 2
0 -1 9 1597.90 72.1693 7
0 -1 9 1700.30 82.9335 9
0 -1 9 1718.29 81.5546 8
0 -1 9 1765.28 66.3291 3
0 -1 9 1903.50 104.999 4
0 -1 8 702.684 45.5762 2
0 -1 8 732.022 41.1307 7
0 -1 8 728.836 46.7355 9
0 -1 8 754.046 35.5881 3
0 -1 8 768.809 47.7344 8
0 -1 8 684.642 37.3417 5
0 -1 8 766.242 60.6278 4
0 -1 7 745.796 45.3347 2
0 -1 7 765.396 40.6918 7
0 -1 7 828.192 46.9858 8
0 -1 7 769.916 34.9213 3
0 -1 7 834.601 58.9781 4
0 -1 7 717.400 36.6508 5
0 -1 7 766.722 44.9663 9
0 -1 6 1727.25 70.8948 9
0 -1 6 1659.74 58.7937 3
0 -1 6 1703.68 86.3969 4
0 -1 6 1679.69 61.6582 5
0 -1 6 1833.48 73.9380 2
0 -1 6 1803.18 72.8565 8
0 -1 5 230.505 19.5273 9
0 -1 5 245.446 21.0011 8
0 -1 5 250.978 21.5719 2
0 -1 5 210.329 25.1091 4
0 -1 5 238.557 14.3016 3
0 -1 5 210.456 14.6673 5
0 -1 4 11696.5 319.616 3
0 -1 4 12343.5 351.048 4
0 -1 3 19.0588 3.38561 6
0 -1 3 14.7392 5.53826 11
0 -1 3 11.0460 6.69688 4
0 -1 3 17.4060 5.60554 10
0 -1 2 1403.44 49.4655 11
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0 -1 2 1405.10 56.1746 4
0 -1 2 1381.95 43.2892 1
0 -1 1 81.0588 7.10690 11
0 -1 1 70.3579 6.65581 10
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0 1 1 19.0986 3.06852 1
0 1 2 155.061 9.11465 1
0 1 2 158.282 12.3881 5
0 -1 -2 159.355 12.5696 5
0 1 2 175.224 11.3470 8
0 1 3 19.4225 5.98969 9
0 1 3 23.8679 3.68374 1
0 1 3 25.4487 6.25456 5
0 1 3 18.8659 4.87129 8
0 1 4 3105.57 101.921 8
0 1 4 3091.72 105.748 5
0 1 4 3186.97 94.7542 2
0 -1 -4 3322.73 95.4443 2
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0 -1 -5 2680.07 94.5619 8
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0 1 5 2808.28 98.3756 5
0 1 5 2769.99 86.6772 2
0 1 5 2758.33 99.4148 9
0 1 6 2193.92 83.3916 8
0 -1 -6 2233.94 84.9817 8
0 1 6 2315.86 88.1991 5
0 1 6 2237.57 76.3984 2
0 1 6 2320.71 90.5561 9
0 1 7 773.725 43.3802 8
0 -1 -7 771.301 43.9671 8
0 1 7 758.910 45.6130 5
0 1 7 763.433 37.2383 2
0 1 7 807.810 48.7942 9
0 1 8 5608.81 192.183 9
0 1 8 5738.53 183.436 8
0 1 8 5822.38 188.859 5
0 1 8 5517.44 165.464 7
0 1 8 5518.83 172.010 2
0 1 9 498.823 39.6234 5
0 1 9 447.295 35.4158 8
0 1 9 483.036 41.7081 9
0 1 9 451.245 26.5457 7
0 1 9 519.425 35.5347 3
0 1 9 452.081 30.6258 2
0 1 10 5595.46 183.433 8
0 1 10 5145.94 160.817 7
0 1 10 5307.91 194.142 9
0 1 10 5343.46 186.888 5
0 1 10 5030.50 168.677 2
0 1 10 5870.88 217.891 4
0 1 10 5340.51 176.712 3
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0 1 11 71.1150 14.4431 2
0 1 11 89.2948 19.9703 5
0 1 12 869.686 66.4422 9
0 1 12 936.079 59.7824 8
0 1 12 958.322 61.7183 5
0 1 12 905.762 43.5014 7
0 1 12 907.848 54.3041 3
0 1 12 931.306 78.4947 4
0 1 12 833.059 49.1157 2
0 1 13 1021.23 75.2396 9
0 1 13 964.634 45.9588 7
0 1 13 938.367 62.2071 8
0 1 13 1011.45 65.1790 5
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0 1 14 1565.33 99.3700 9
0 1 14 1578.16 77.0005 3
0 1 14 1708.80 115.950 4
0 1 14 1535.04 71.6472 2
0 1 15 2973.15 113.846 2
0 1 15 2923.37 167.543 4
0 1 15 3134.03 133.652 8
0 1 15 2933.93 102.517 7
0 1 15 3125.83 154.748 9
0 1 16 1588.51 89.4261 8
0 1 16 1422.82 103.782 9
0 1 17 900.770 85.1417 11
0 1 17 917.453 85.1977 10
0 1 17 1083.22 72.7050 8
0 1 17 1094.95 89.2869 9
0 1 18 550.740 65.7513 11
0 1 18 438.863 60.7985 10
0 1 18 520.110 64.5158 9
0 -2 17 207.543 40.9658 11
0 -2 17 94.7596 31.1578 9
0 -2 17 188.962 39.3009 10
0 -2 16 813.563 75.6975 11
0 -2 16 821.297 65.5621 8
0 -2 16 781.452 69.4677 9
0 -2 16 892.077 79.5314 10
0 -2 15 842.963 55.2607 7
0 -2 15 714.033 65.1235 9
0 -2 15 698.947 68.1926 11
0 -2 15 771.311 61.4717 8
0 -2 15 779.416 62.7149 2
0 -2 15 852.170 74.8748 10
0 -2 14 158.805 35.0909 10
0 -2 14 165.553 25.7166 7
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0 -2 14 158.102 29.4609 2
0 -2 14 176.585 44.5401 4
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0 -2 13 558.811 51.7755 9
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0 -2 13 652.788 53.3729 8
0 -2 13 669.697 55.0308 2
0 -2 13 511.675 64.8798 4
0 -2 12 4.92095 16.6343 10
0 -2 12 19.6006 14.1390 7
0 -2 12 42.1104 17.2121 9
0 -2 12 4.89169 15.8873 11
0 -2 12 3.74940 14.4952 8
0 -2 12 38.5750 19.1349 2
0 -2 12 26.8923 22.7218 4
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0 -2 11 1827.10 85.3120 7
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0 -2 11 1896.28 103.292 11
0 -2 11 1923.26 95.0746 8
0 -2 11 1870.04 96.0727 2
0 -2 11 2010.17 121.873 4
0 -2 10-4.11639 16.3750 10
0 -2 10 16.6188 13.9398 8
0 -2 10 25.7207 12.7653 7
0 -2 10 27.4712 13.4271 9
0 -2 10 45.0427 18.0067 11
0 -2 10 38.2387 14.9380 2
0 -2 10 11.4394 17.7854 4
0 -2 9 13476.6 401.792 10
0 -2 9 13369.5 391.965 8
0 -2 9 12701.6 379.352 7
0 -2 9 12348.6 348.915 3
0 -2 9 13333.2 385.194 9
0 -2 9 13636.5 401.810 11
0 -2 9 13970.7 396.125 2
0 -2 9 13433.8 427.280 4
0 -2 8 171.889 25.2430 10
0 -2 8 192.662 23.0674 9
0 -2 8 164.388 22.5192 8
0 -2 8 182.456 21.3782 7
0 -2 8 180.063 11.4441 3
0 -2 8 188.514 26.1455 2
0 -2 8 221.240 35.3418 4
0 -2 8 196.962 26.7193 11
0 -2 7 10188.6 314.069 11
0 -2 7 10033.2 276.976 6
0 -2 7 10251.4 300.792 9
0 -2 7 10147.0 308.700 8
0 -2 7 9970.01 301.719 7
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0 -2 7 10661.9 314.004 2
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0 -2 6 1470.55 59.8727 9
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0 -2 6 1262.38 59.9104 7
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0 -2 6 1345.78 46.8044 6
0 -2 6 1346.07 47.6332 1
0 -2 6 1391.43 67.7562 2
0 -2 5 7981.84 244.904 11
0 -2 5 8112.89 224.738 1
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0 -2 5 8289.48 264.006 4
0 2 -5 8432.65 264.035 4
0 -2 5 7944.06 244.715 10
0 -2 4 3570.88 118.544 11
0 -2 4 3510.08 104.840 1
0 2 -4 3434.83 103.883 1
0 -2 4 3346.09 103.237 6
0 -2 4 3552.07 132.609 4
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0 2 -3 7751.10 208.837 1
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0 -2 3 7148.93 217.252 10
0 -2 3 7558.52 232.833 4
0 -2 2 10557.1 292.819 4
0 -2 2 9573.55 271.996 1
0 -2 2 9577.37 275.806 10
0 -2 2 9766.47 275.903 11
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0 -2 1 33467.6 922.855 10
0 -2 1 36696.6 938.580 4
0 -2 1 35504.2 923.078 1
0 -2 0 44040.7 1158.38 10
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0 -2 0 42873.2 1158.14 11
0 2 1 7667.75 212.239 1
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0 -2 -1 7658.93 208.018 9
0 2 2 35755.7 966.329 7
0 2 2 38245.2 977.372 8
0 2 2 37031.9 981.921 5
0 2 2 36401.8 974.632 1
0 2 3 65.1532 9.31344 8
0 2 3 78.3612 8.86171 1
0 2 4 29.6302 7.15148 8
0 -2 -4 16.7386 4.61464 6
0 -2 -4 11.1454 3.32401 2
0 2 4 19.5111 3.85898 2
0 2 4 16.6901 4.67442 1
0 -2 -4 16.1022 4.75970 1
0 2 4 5.43499 5.64555 5
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0 -2 -5 584.765 32.3122 8
0 2 5 570.789 31.7398 8
0 -2 -5 474.434 23.8646 6
0 2 5 543.788 34.5672 9
0 2 5 546.560 22.6657 2
0 -2 -5 533.208 22.7285 2
0 2 5 458.890 23.6015 1
0 -2 -5 542.053 25.3061 1
0 2 6 7793.89 244.484 5
0 2 6 7922.22 243.841 9
0 -2 -6 7912.97 236.931 8
0 2 6 7875.44 235.514 8
0 -2 -6 7771.50 219.957 6
0 2 6 7868.64 219.745 2
0 -2 -6 7787.15 220.860 1
0 -2 -6 7917.40 220.330 2
0 -2 -7 248.046 15.3840 1
0 2 7 232.031 26.2607 5
0 2 7 209.415 24.7418 9
0 2 7 263.166 17.1687 2
0 -2 -7 241.681 14.8130 6
0 -2 -7 246.431 23.5944 8
0 2 7 287.621 24.9502 8
0 -2 -8 8185.65 252.379 8
0 2 8 8349.53 250.841 8
0 2 8 8246.50 260.630 5
0 2 8 8375.94 263.375 9
0 2 8 8415.37 233.150 2
0 -2 -8 7986.09 223.267 1
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-10 -2 4 84.7164 34.7291 2
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-10 -2 3 137.058 37.1702 10
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10 2 -2-3.26230 14.3404 8
10 2 -2 24.6368 26.6606 3
-10 -2 2-7.40991 24.0558 2
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10 2 -1 898.285 88.4741 3
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-10 -2 -4 3299.84 141.691 10
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10 2 5 912.690 88.2390 3
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10 2 5 1016.22 93.8030 1
10 2 6 1740.67 114.245 8
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-10 -2 -7 496.643 33.4041 11
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10 2 7 469.635 63.1540 3
10 2 8 2137.89 140.011 1
10 2 8 2195.27 138.583 8
10 2 8 2289.82 142.741 3
10 2 9 562.033 69.1418 1
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10 2 9 574.959 68.9527 3
10 2 10 665.450 75.5065 1
10 2 10 662.894 78.4395 8
10 2 10 651.554 73.5501 3
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10 3 -9 1656.41 122.459 3
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10 3 -8 65.2581 35.8732 3
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10 3 -8 94.5748 32.7153 1
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-10 -3 8 25.2161 33.4378 2
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10 3 -2 1571.11 73.6746 4
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10 3 -1 569.872 49.3797 8
10 3 -1 752.938 80.3204 3
10 3 -1 656.879 76.2522 1
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10 3 6 427.979 62.1422 1
10 3 7 86.4065 33.0044 3
10 3 7 87.7771 30.4367 8
10 3 7 92.7356 32.4728 1
10 3 8 7.78918 21.9010 3
10 3 8 21.3049 28.2377 8
10 3 8 7.65173 23.7848 1
10 3 9 369.114 59.3072 1
10 3 9 528.931 66.8317 8
10 3 9 414.896 51.5364 2
10 3 9 440.412 61.6330 3
10 3 10 74.0886 37.4383 1
10 3 10 124.611 38.6675 8
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-10 -3 -10 60.1696 36.4475 5
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10 3 12 358.673 55.5166 3
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10 4 4 4279.49 199.802 4
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10 5 6 775.036 73.2231 8
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10 5 8 891.789 90.7476 3
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10 5 8 762.555 78.7746 8
-10 -5 -8 728.752 51.4606 11
10 5 9 269.919 40.6747 2
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10 5 10 409.705 61.3893 1
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10 5 11 957.933 93.4745 3
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10 5 12 128.560 41.4848 1
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10 5 13 90.3830 38.0470 1
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-10 -5 -13 31.3335 36.6806 5
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10 6 -8 16.1626 27.3116 3
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10 6 -5 470.144 69.9449 3
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10 6 -4 25.8679 25.5544 3
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10 6 -3 1910.62 130.831 1
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10 6 -2 444.496 35.3544 4
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10 6 -1 1376.40 79.4716 8
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10 6 -1 1121.56 100.071 1
10 6 0 12.8278 17.0033 4
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10 6 1 1530.12 93.0405 8
10 6 1 1625.69 125.582 3
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10 6 1 1604.89 98.1859 4
10 6 2 444.508 53.6564 4
10 6 2 374.275 46.5248 8
10 6 2 381.546 62.1514 3
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10 6 2 315.667 56.2272 1
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10 6 3 2842.30 142.271 8
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10 6 3 2548.79 164.783 3
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10 6 3 2791.73 166.076 1
-10 -6 -3 2910.10 145.728 11
10 6 4-17.3487 29.3106 3
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-10 -6 -4-5.13025 20.3984 11
10 6 4 5.60716 21.6664 8
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10 6 5 4601.11 234.368 3
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10 6 5 4617.07 229.397 1
10 6 6 75.7149 29.6409 8
-10 -6 -6 77.3782 28.5215 2
10 6 6 95.6892 38.2964 3
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10 6 6 124.954 35.1637 1
10 6 6 91.0000 29.6634 10
10 6 6 39.9150 22.5241 11
-10 -6 -6 83.9317 24.6516 11
10 6 7 2327.48 129.518 2
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10 6 7 2418.96 150.352 1
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10 6 7 2534.26 126.661 11
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-10 -6 -8 20.5870 15.4220 10
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10 6 8 6.99957 23.6518 8
10 6 8-8.72246 23.1210 3
-10 -6 -8 3.43328 15.7634 11
-10 -6 -8 10.5472 29.6536 5
10 6 8 5.07270 19.0163 2
10 6 9 2165.91 145.801 3
10 6 9 2068.41 136.750 1
10 6 9 1939.28 130.149 8
-10 -6 -9 1835.77 150.815 5
10 6 10 218.395 49.6298 3
10 6 10 329.665 54.8487 1
10 6 10 260.990 49.8250 8
-10 -6 -10 289.212 63.8830 5
10 6 11 2203.47 140.070 1
10 6 11 2170.01 148.847 3
-10 -6 -11 2079.36 160.442 5
10 6 12 685.109 76.4845 1
10 6 12 711.716 83.1787 3
-10 -6 -12 840.456 100.278 5
10 6 13 1924.33 129.577 1
10 6 13 1844.45 136.586 3
-10 -6 -13 1679.85 145.275 5
10 7 -7 899.357 91.1414 3
10 7 -7 727.557 79.3318 1
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-10 -12 -2 1042.80 94.2468 10
10 12 2 1241.48 111.302 4
10 12 3 979.269 104.140 4
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10 12 3 1204.86 94.7817 8
10 12 3 1195.83 116.954 3
-10 -12 -3 1294.18 121.001 5
-10 -12 -3 1238.15 99.6567 10
-10 -12 -3 1121.23 95.8078 11
10 12 3 1142.72 106.668 1
-10 -12 -4 1395.08 110.507 2
10 12 4 1291.78 100.392 8
-10 -12 -4 1334.61 101.881 11
-10 -12 -4 1010.98 112.509 5
10 12 4 1268.60 116.095 4
10 12 4 1099.63 106.455 1
-10 -12 -4 1390.03 102.298 10
-10 -12 -5 291.682 48.4777 11
-10 -12 -5 327.041 57.2301 2
10 12 5 302.793 52.6918 8
-10 -12 -5 355.814 53.0887 10
10 12 5 392.768 65.4835 1
10 12 5 299.460 60.6547 4
-10 -12 -5 335.317 66.7969 5
10 12 6 1962.12 130.029 8
-10 -12 -6 1945.32 128.965 2
10 12 6 1951.95 151.934 3
-10 -12 -6 2004.97 125.130 10
-10 -12 -6 1930.37 121.791 11
-10 -12 -6 1965.43 158.970 5
10 12 6 1821.18 137.616 1
10 12 7 17.3538 37.3900 1
10 12 7 225.891 53.4304 3
10 12 7 126.022 40.0267 8
-10 -12 -7 169.482 39.8263 10
-10 -12 -7 103.761 50.7707 5
-10 -12 -7 181.510 38.5791 11
10 12 8 3374.22 190.862 1
-10 -12 -8 3113.73 160.491 2
10 12 8 3248.49 204.568 3
10 12 8 3226.36 181.433 8
-10 -12 -8 3397.29 164.460 10
-10 -12 -8 3315.57 163.762 11
-10 -12 -8 3398.11 217.757 5
-10 -12 -9 363.062 49.9011 2
10 12 9 566.398 83.1241 3
-10 -12 -9 495.413 82.0691 5
10 12 9 526.997 71.1640 8
10 12 9 412.395 68.3720 1
10 13 1 2167.73 153.881 1
10 13 1 2230.26 164.534 3
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10 13 1 2213.77 154.024 4
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10 13 2 689.190 89.9939 3
10 13 2 597.650 85.1713 4
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-10 -13 -2 618.830 80.2305 2
-10 -13 -2 639.457 76.5074 10
10 13 3 1692.18 117.882 8
10 13 3 1704.03 141.621 3
10 13 3 1951.44 147.633 4
-10 -13 -3 1794.32 147.999 5
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-10 -13 -3 1655.44 130.000 2
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10 13 4 1419.78 109.725 8
10 13 4 1496.86 134.842 3
10 13 4 1338.17 117.203 1
10 13 4 1217.24 121.126 4
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10 13 5 1132.37 96.2539 8
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10 13 6 1524.78 118.137 8
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10 13 6 1634.47 141.564 3
10 13 6 1471.24 126.360 1
10 13 6 1648.34 142.355 4
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10 13 7 841.539 95.1293 1
10 13 7 871.446 89.7631 8
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10 13 7 1022.15 108.336 3
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10 13 7 739.539 99.5736 4
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11 -5 -5 196.850 48.4671 6
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11 -4 -5 91.2319 37.3932 6
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-12 -3 -2 11.8299 20.7419 11
-12 -3 -3 810.369 70.1977 11
12 3 3 784.901 92.4460 3
-12 -3 -3 739.268 67.6911 10
12 3 3 762.297 92.9110 1
12 3 3 800.023 74.6122 8
12 3 4 9.49420 33.3018 3
-12 -3 -4 41.6593 23.3749 10
12 3 4 28.4843 32.0930 1
12 3 4 38.6261 27.6594 8
-12 -3 -4 32.4118 24.1740 11
12 3 5 405.430 68.0048 3
-12 -3 -5 546.570 50.3009 10
12 3 5 633.139 81.7548 1
12 3 5 478.537 62.5250 8
-12 -3 -5 480.365 48.0203 11
12 3 6-7.21326 27.8724 8
12 3 6-9.35902 30.3835 1
12 3 6 9.34111 27.6832 3
-12 -3 -6 16.2021 16.3542 10
-12 -3 -6 6.47831 15.1786 11
12 3 7 9.25737 28.7901 3
12 3 7 75.8737 34.1148 8
12 3 7 36.9872 34.6764 1
12 3 8 82.3460 36.4365 3
12 3 8 91.3697 41.9988 1
12 3 8 63.5628 36.5355 8
-12 -4 4 451.087 74.6969 10
-12 -4 4 480.756 72.2696 11
12 4 -3 660.123 84.2813 1
-12 -4 3 767.150 86.8600 10
-12 -4 3 641.647 79.6557 11
12 4 -3 791.896 92.3133 3
-12 -4 2 2318.25 151.180 10
-12 -4 2 2213.18 147.205 11
12 4 -2 2239.43 157.152 1
12 4 -2 2134.74 103.662 8
-12 -4 1 978.514 102.057 2
-12 -4 1 905.455 90.6839 10
-12 -4 1 998.915 93.8391 11
12 4 -1 1028.47 104.396 1
12 4 -1 977.163 68.9276 8
-12 -4 0 3559.86 184.532 11
-12 -4 0 3549.26 185.144 10
-12 -4 0 3376.70 196.227 2
12 4 0 3762.79 213.952 3
12 4 0 3636.84 158.715 8
-12 -4 -1 215.828 44.4007 11
-12 -4 -1 256.866 47.1247 10
12 4 1 334.758 61.6427 3
-12 -4 -1 353.549 60.5249 2
12 4 1 293.266 43.7880 8
12 4 2 3204.80 191.387 3
-12 -4 -2 2975.24 175.030 2
-12 -4 -2 3112.75 158.412 10
-12 -4 -2 2941.96 154.941 11
12 4 2 2654.69 177.961 1
12 4 2 2950.53 149.950 8
12 4 3 1078.58 107.517 1
-12 -4 -3 1010.32 79.6943 11
12 4 3 1053.12 107.572 3
-12 -4 -3 1059.35 97.1373 2
12 4 3 801.446 76.1661 8
-12 -4 -3 901.384 76.5025 10
12 4 4 1197.73 115.388 1
-12 -4 -4 1320.17 88.9944 11
12 4 4 1473.75 124.459 3
12 4 4 1243.48 97.1759 8
-12 -4 -4 1389.17 90.3748 10
12 4 5 2056.57 149.718 1
-12 -4 -5 1869.74 104.288 11
12 4 5 2275.97 156.511 3
12 4 5 2097.77 130.359 8
-12 -4 -5 1955.33 106.595 10
12 4 6 1552.46 127.936 1
12 4 6 1428.90 124.318 3
-12 -4 -6 1527.02 85.2186 11
12 4 6 1433.07 111.367 8
-12 -4 -6 1672.71 88.8015 10
12 4 7 3143.24 189.375 3
-12 -4 -7 2958.73 123.962 10
12 4 7 3212.30 189.499 1
12 4 7 2764.03 164.819 8
-12 -4 -7 3043.81 124.131 11
12 4 8 2126.24 152.832 3
12 4 8 2301.22 156.281 1
12 4 8 2129.00 141.714 8
12 5 -3 60.0847 37.6574 3
-12 -5 3 163.232 43.4367 10
-12 -5 3 144.815 42.5154 11
12 5 -3 101.893 44.3643 1
12 5 -2 2330.26 161.468 3
12 5 -2 2269.70 155.090 1
-12 -5 2 2250.79 148.091 10
-12 -5 2 2060.78 145.427 11
12 5 -2 2069.62 101.267 8
-12 -5 1-8.97554 36.6659 2
12 5 -1 9.36569 31.6476 1
-12 -5 1 16.1189 33.7791 10
-12 -5 1 8.08333 27.3147 11
12 5 -1-31.8548 24.4714 8
12 5 0 963.044 101.455 3
-12 -5 0 852.410 92.9616 2
12 5 0 884.867 97.5751 1
-12 -5 0 1047.30 93.5291 11
12 5 0 890.868 69.9231 8
-12 -5 0 852.736 87.0227 10
-12 -5 -1 94.0414 40.9256 2
12 5 1 100.112 43.0630 3
-12 -5 -1 90.9563 34.1578 10
-12 -5 -1 125.813 39.9187 11
12 5 1 75.5167 26.8003 8
12 5 2 458.593 73.2530 3
-12 -5 -2 630.759 75.6373 2
12 5 2 396.888 71.2623 1
-12 -5 -2 546.249 64.5718 10
-12 -5 -2 644.417 69.3639 11
12 5 2 655.661 64.0028 8
-12 -5 -3 473.938 67.2217 2
12 5 3 586.755 79.5131 3
12 5 3 433.930 68.4688 1
-12 -5 -3 503.636 58.1202 10
12 5 3 459.554 56.6016 8
-12 -5 -3 434.814 54.8217 11
12 5 4 931.317 103.542 3
-12 -5 -4 900.181 91.4120 2
12 5 4 1040.08 104.724 1
-12 -5 -4 996.856 77.5718 10
12 5 4 925.022 83.2404 8
-12 -5 -4 962.698 76.1720 11
12 5 5 296.471 62.6401 3
12 5 5 261.424 57.2673 1
-12 -5 -5 264.604 39.4243 11
-12 -5 -5 311.647 42.2763 10
12 5 5 433.979 58.5744 8
12 5 6 837.166 94.6079 3
12 5 6 610.974 83.4818 1
-12 -5 -6 756.064 60.9845 10
-12 -5 -6 739.617 59.9989 11
12 5 6 593.638 71.2978 8
12 5 7-9.79428 35.5494 3
12 5 7-18.3388 35.4308 1
-12 -5 -7 7.12890 15.6686 11
12 5 7 7.43257 28.7197 8
-12 -5 -7 17.8238 17.0349 10
-12 -5 -8 12.1725 15.0908 11
12 5 8-27.1961 32.9035 1
12 5 8-9.76011 31.6852 3
12 5 8 7.79536 28.2940 8
12 6 -2 661.617 86.8334 3
-12 -6 2 656.714 79.5040 10
-12 -6 2 507.587 72.8382 11
12 6 -2 668.491 85.0047 1
-12 -6 1 985.446 101.424 2
12 6 -1 973.116 100.097 1
-12 -6 1 1001.03 95.6943 10
-12 -6 1 784.706 85.6324 11
12 6 -1 864.020 65.6827 8
-12 -6 0 1259.39 112.444 2
12 6 0 1077.32 109.703 1
-12 -6 0 1219.00 103.194 11
12 6 0 1236.94 82.4653 8
-12 -6 0 1239.08 102.182 10
12 6 1 1760.26 141.196 3
-12 -6 -1 1867.99 125.461 10
-12 -6 -1 2047.04 130.741 11
12 6 1 1931.48 110.986 8
12 6 2 1779.99 143.168 3
-12 -6 -2 1714.38 131.903 2
12 6 2 1668.79 135.530 1
-12 -6 -2 1952.00 123.923 10
-12 -6 -2 1776.29 118.023 11
12 6 2 1543.83 104.433 8
12 6 3 314.586 61.3763 3
-12 -6 -3 285.606 55.6768 2
12 6 3 301.286 60.9752 1
-12 -6 -3 252.782 45.0393 10
12 6 3 294.770 47.5039 8
-12 -6 -3 320.949 49.3386 11
12 6 4 1996.25 148.982 3
-12 -6 -4 1827.75 131.148 2
12 6 4 1992.47 149.610 1
-12 -6 -4 1869.68 113.993 10
12 6 4 1870.39 120.214 8
-12 -6 -4 1828.21 113.137 11
-12 -6 -5 97.8771 35.3403 2
12 6 5 70.8916 35.5724 3
12 6 5 83.8561 34.9888 1
-12 -6 -5 65.9911 26.1389 11
-12 -6 -5 60.9678 25.7246 10
12 6 5 126.542 37.5068 8
12 6 6 2206.55 156.541 3
12 6 6 1764.39 139.375 1
-12 -6 -6 1863.61 104.197 10
12 6 6 1844.57 126.487 8
-12 -6 -6 1880.25 104.823 11
12 6 7 30.3354 29.9704 3
12 6 7 14.8084 33.2810 8
-12 -6 -7 16.0939 18.0893 11
-12 -6 -7 20.0739 18.0502 10
12 6 7 9.19270 29.8468 1
12 6 8 963.958 99.4056 1
12 6 8 900.106 92.7848 8
12 6 8 1100.98 111.661 3
-12 -6 -8 1041.84 67.9930 11
-12 -6 -8 1031.92 67.2157 10
-12 -6 -8 1223.91 126.455 5
12 7 -1 1359.16 83.5857 8
-12 -7 1 1215.03 107.170 10
12 7 -1 1198.50 117.978 3
-12 -7 1 1136.04 111.872 2
12 7 -1 1436.38 124.014 1
-12 -7 1 1441.39 115.485 11
12 7 0 502.563 52.5902 8
-12 -7 0 508.966 73.5141 2
-12 -7 0 596.651 73.5232 10
12 7 0 526.613 74.9499 1
-12 -7 0 453.277 64.6505 11
-12 -7 -1 35.4198 30.0112 2
12 7 1 95.8097 30.8379 4
-12 -7 -1 89.3824 32.8241 10
12 7 1 141.932 32.3033 8
-12 -7 -1 89.2067 36.9381 11
-12 -7 -2 489.900 72.1484 2
12 7 2 674.524 89.0819 3
-12 -7 -2 742.155 75.1048 11
-12 -7 -2 652.487 70.5117 10
12 7 2 645.868 64.8764 8
12 7 2 592.998 80.6210 1
-12 -7 -3 531.536 72.8324 2
12 7 3 550.601 80.0697 3
-12 -7 -3 537.110 63.3798 11
-12 -7 -3 471.131 59.3359 10
12 7 3 451.234 57.2906 8
12 7 3 348.145 64.7968 1
12 7 4 551.657 79.2212 3
-12 -7 -4 597.519 74.4170 2
-12 -7 -4 470.685 57.4810 11
-12 -7 -4 552.618 60.4942 10
12 7 4 506.027 61.9747 8
12 7 4 469.775 72.8237 1
-12 -7 -5 601.059 74.6445 2
12 7 5 499.814 79.2699 3
-12 -7 -5 664.249 65.0307 11
-12 -7 -5 766.891 68.6735 10
12 7 5 663.212 73.2731 8
12 7 5 599.942 82.2632 1
-12 -7 -6 181.342 42.7601 2
12 7 6 249.781 57.1022 3
-12 -7 -6 176.852 34.5248 10
-12 -7 -6 197.144 36.7278 11
12 7 6 183.476 46.1035 8
12 7 6 222.954 53.2034 1
12 7 7 62.4036 35.1559 3
-12 -7 -7 26.6508 21.6504 10
-12 -7 -7 31.0928 19.9858 11
12 7 7 55.4495 33.5564 1
12 7 7 29.6278 30.2718 8
12 8 0 64.7844 25.3161 8
12 8 0 10.5464 31.2785 3
-12 -8 0 16.3266 33.3691 11
-12 -8 0 81.4076 35.8046 10
12 8 0 56.3756 37.3782 1
-12 -8 0 46.4174 34.8215 2
-12 -8 -1 976.130 102.385 2
-12 -8 -1 1174.34 100.650 11
-12 -8 -1 1213.83 102.013 10
12 8 1 1135.40 82.7633 8
12 8 1 1107.33 86.6979 4
-12 -8 -2 28.8004 27.8695 10
-12 -8 -2 64.8631 28.7021 11
-12 -8 -2 104.927 45.6542 2
12 8 2 85.0138 39.8694 3
12 8 2 67.1110 27.7819 8
12 8 3 383.857 52.5287 8
-12 -8 -3 388.472 66.5379 2
12 8 3 383.434 69.1960 3
12 8 3 283.698 57.6674 1
-12 -8 -3 417.053 56.9632 10
-12 -8 -3 499.936 61.5894 11
12 8 4 810.761 97.5946 3
-12 -8 -4 714.206 84.1548 2
12 8 4 843.006 80.0709 8
-12 -8 -4 809.765 75.1196 10
-12 -8 -4 748.030 73.3327 11
12 8 4 821.815 94.3022 1
12 8 5 450.865 70.7828 1
12 8 5 445.939 61.1310 8
-12 -8 -5 440.298 65.3331 2
12 8 5 523.262 78.9804 3
-12 -8 -5 482.310 56.8034 10
-12 -8 -5 373.149 50.5943 11
-12 -8 -5 343.543 71.7810 5
12 8 6 1330.82 103.772 8
12 8 6 1218.88 119.919 3
-12 -8 -6 1281.84 104.512 2
-12 -8 -6 1351.00 134.768 5
-12 -8 -6 1230.04 88.8285 11
12 8 6 1001.52 107.199 1
-12 -8 -6 1183.04 86.8542 10
12 9 2 159.033 38.9932 8
-12 -9 -2 156.527 40.9615 10
-12 -9 -2 196.785 47.6176 2
-12 -9 -2 254.218 50.2287 11
-12 -9 -2 191.150 55.0210 5
12 9 2 100.299 36.7960 4
-12 -9 -3 391.887 61.5114 10
12 9 3 447.829 69.5141 1
-12 -9 -3 533.184 73.8504 2
12 9 3 501.226 79.9013 3
12 9 3 347.578 52.9688 8
-12 -9 -3 462.946 63.7183 11
-12 -9 -3 423.603 76.9221 5
-12 -9 -4 32.5400 27.9493 10
12 9 4-9.52188 25.2395 1
-12 -9 -4 8.25443 26.7973 2
12 9 4-21.8538 27.0931 3
12 9 4-12.9363 25.7176 8
-12 -9 -4-24.4847 38.0517 5
-12 -9 -4 6.50208 25.1241 11
-12 -9 -5 84.9913 34.2038 11
-12 -9 -5 78.7490 38.4083 2
12 9 5 68.3493 30.1213 8
-12 -9 -5 98.9913 46.4353 5
-12 -9 -5 90.7420 34.5524 10
0 0 0 0.00 0.00 0
TITL 99712 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 9.625281 13.677090 13.793807 76.4100 83.4554 80.3453
ZERR 17.00 0.000131 0.000236 0.000225 0.0014 0.0012 0.0013
LATT 1
SFAC C H N O Cl Br Rh
UNIT 17.00 17.00 17.00 17.00 17.00 17.00 17.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 80389
_shelx_res_file
;
TITL 99712_a.res in P-1
99712.res
created by SHELXL-2018/3 at 14:27:21 on 09-Jul-2024
REM Old TITL 99712 in P-1
REM SHELXT solution in P-1
REM R1 0.054, Rweak 0.004, Alpha 0.053, Orientation as input
REM Formula found by SHELXT: C10' N2' Cl1' Rh1'
CELL 0.71073 9.6253 13.6771 13.7938 76.41 83.455 80.345
ZERR 4 0.0001 0.0002 0.0002 0.001 0.001 0.001
LATT 1
SFAC C H Cl N Rh
UNIT 64 108 4 12 4
EQIV $1 1-X,1-Y,1-Z
L.S. 4
PLAN 11
TEMP -173
CONF
HTAB C2' Cl1_$1
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.032100 2.000900
FVAR 1.02656
RH1 5 0.357914 0.313855 0.725007 11.00000 0.01197 0.01211 =
0.01682 -0.00392 -0.00155 -0.00219
CL1 3 0.469213 0.442632 0.761871 11.00000 0.01409 0.00959 =
0.02633 -0.00568 -0.00341 -0.00364
N1 4 0.638312 0.253772 0.611351 11.00000 0.01454 0.01949 =
0.01945 -0.00499 -0.00172 -0.00067
N2 4 0.764673 0.188591 0.616655 11.00000 0.01729 0.02533 =
0.02324 -0.00799 -0.00124 0.00299
N3 4 0.627252 0.160692 0.756955 11.00000 0.01493 0.01488 =
0.01911 -0.00471 -0.00189 -0.00082
C1 1 0.552055 0.239398 0.695426 11.00000 0.01614 0.01362 =
0.01842 -0.00564 -0.00197 -0.00431
C2 1 0.752749 0.132524 0.707000 11.00000 0.01720 0.02196 =
0.02466 -0.00879 -0.00214 0.00172
AFIX 43
H2 2 0.822845 0.078693 0.734610 11.00000 -1.20000
AFIX 0
C3 1 0.615796 0.334689 0.521833 11.00000 0.02088 0.02521 =
0.01689 -0.00157 -0.00268 -0.00333
AFIX 23
H3A 2 0.514387 0.363675 0.521882 11.00000 -1.20000
H3B 2 0.641327 0.305673 0.461753 11.00000 -1.20000
AFIX 0
C4 1 0.702939 0.418659 0.516407 11.00000 0.03120 0.02874 =
0.02399 0.00034 -0.00039 -0.01088
AFIX 137
H4A 2 0.681758 0.472773 0.457157 11.00000 -1.50000
H4B 2 0.803667 0.391129 0.511948 11.00000 -1.50000
H4C 2 0.679746 0.446378 0.576607 11.00000 -1.50000
AFIX 0
C5 1 0.586934 0.117124 0.862464 11.00000 0.01868 0.01642 =
0.01913 -0.00073 -0.00135 -0.00480
AFIX 23
H5A 2 0.579128 0.044357 0.870410 11.00000 -1.20000
H5B 2 0.493144 0.152359 0.882081 11.00000 -1.20000
AFIX 0
C6 1 0.694681 0.127169 0.931380 11.00000 0.01625 0.01739 =
0.02061 -0.00276 -0.00245 -0.00235
AFIX 13
H6 2 0.789022 0.092337 0.909805 11.00000 -1.20000
AFIX 0
C7 1 0.706788 0.238130 0.924649 11.00000 0.02543 0.02286 =
0.02531 -0.00466 -0.00518 -0.00767
AFIX 137
H7A 2 0.735865 0.269980 0.855600 11.00000 -1.50000
H7B 2 0.777314 0.242137 0.968970 11.00000 -1.50000
H7C 2 0.614982 0.273725 0.945043 11.00000 -1.50000
AFIX 0
C8 1 0.653085 0.073268 1.038067 11.00000 0.02661 0.02841 =
0.02091 0.00065 -0.00403 -0.00923
AFIX 137
H8A 2 0.559343 0.104992 1.059798 11.00000 -1.50000
H8B 2 0.722372 0.078770 1.082634 11.00000 -1.50000
H8C 2 0.650800 0.001393 1.040347 11.00000 -1.50000
AFIX 0
C9 1 0.259799 0.183899 0.734603 11.00000 0.01843 0.01694 =
0.03134 -0.00869 -0.00300 -0.00635
AFIX 13
H9 2 0.326041 0.118340 0.745835 11.00000 -1.20000
AFIX 0
C10 1 0.267176 0.240826 0.635385 11.00000 0.01806 0.02238 =
0.02784 -0.01303 -0.00398 -0.00336
AFIX 13
H10 2 0.337283 0.207878 0.589157 11.00000 -1.20000
AFIX 0
C11 1 0.144360 0.310455 0.584097 11.00000 0.02392 0.03331 =
0.02672 -0.01039 -0.00922 -0.00371
AFIX 23
H11A 2 0.081133 0.268428 0.566191 11.00000 -1.20000
H11B 2 0.181354 0.353098 0.521253 11.00000 -1.20000
AFIX 0
C12 1 0.057680 0.380234 0.648933 11.00000 0.01868 0.02672 =
0.02899 -0.00479 -0.00761 -0.00020
AFIX 23
H12A 2 0.012958 0.442801 0.604755 11.00000 -1.20000
H12B 2 -0.018645 0.345144 0.689358 11.00000 -1.20000
AFIX 0
C13 1 0.147494 0.409166 0.718182 11.00000 0.01283 0.01800 =
0.02888 -0.00759 -0.00096 0.00194
AFIX 13
H13 2 0.150599 0.483800 0.706192 11.00000 -1.20000
AFIX 0
C14 1 0.165431 0.357207 0.815368 11.00000 0.01571 0.02227 =
0.02294 -0.00884 0.00174 -0.00118
AFIX 13
H14 2 0.178421 0.401299 0.861133 11.00000 -1.20000
AFIX 0
C15 1 0.106326 0.261549 0.867825 11.00000 0.02141 0.02944 =
0.02725 -0.00235 0.00425 -0.00704
AFIX 23
H15A 2 0.004525 0.279333 0.886938 11.00000 -1.20000
H15B 2 0.154345 0.231383 0.930027 11.00000 -1.20000
AFIX 0
C16 1 0.124051 0.181766 0.803304 11.00000 0.01995 0.02134 =
0.03590 -0.00214 -0.00031 -0.00780
AFIX 23
H16A 2 0.125068 0.113287 0.847610 11.00000 -1.20000
H16B 2 0.042164 0.194752 0.762303 11.00000 -1.20000
AFIX 0
RH1' 5 0.074804 0.191440 0.248610 11.00000 0.01226 0.01255 =
0.01436 -0.00315 -0.00160 -0.00244
CL1' 3 0.246067 0.135101 0.126356 11.00000 0.01448 0.01567 =
0.01776 -0.00625 0.00186 -0.00018
N1' 4 0.321411 0.187809 0.365069 11.00000 0.01619 0.01593 =
0.01771 -0.00203 -0.00352 -0.00572
N2' 4 0.422436 0.240238 0.384131 11.00000 0.01827 0.01999 =
0.02329 -0.00347 -0.00538 -0.00768
N3' 4 0.271557 0.336978 0.279282 11.00000 0.01653 0.01494 =
0.01703 -0.00208 -0.00142 -0.00499
C1' 1 0.228510 0.243274 0.300923 11.00000 0.01542 0.01393 =
0.01431 -0.00393 0.00124 -0.00255
C2' 1 0.387944 0.331028 0.330059 11.00000 0.01858 0.02026 =
0.02252 -0.00394 -0.00266 -0.00754
AFIX 43
H2' 2 0.437503 0.386481 0.326262 11.00000 -1.20000
AFIX 0
C3' 1 0.328683 0.079586 0.409756 11.00000 0.02233 0.01563 =
0.02283 0.00293 -0.00747 -0.00606
AFIX 23
H3'A 2 0.241691 0.055764 0.398081 11.00000 -1.20000
H3'B 2 0.333658 0.068364 0.482920 11.00000 -1.20000
AFIX 0
C4' 1 0.456212 0.018404 0.366242 11.00000 0.02673 0.01891 =
0.03913 -0.00479 -0.01247 -0.00098
AFIX 137
H4'A 2 0.449460 0.027066 0.294282 11.00000 -1.50000
H4'B 2 0.459312 -0.053659 0.398999 11.00000 -1.50000
H4'C 2 0.542437 0.042190 0.377272 11.00000 -1.50000
AFIX 0
C5' 1 0.211030 0.428039 0.208182 11.00000 0.02012 0.01324 =
0.02290 -0.00128 -0.00177 -0.00309
AFIX 23
H5'A 2 0.251695 0.487350 0.216000 11.00000 -1.20000
H5'B 2 0.107738 0.440969 0.224727 11.00000 -1.20000
AFIX 0
C6' 1 0.238344 0.418530 0.099565 11.00000 0.02898 0.01391 =
0.02090 -0.00205 -0.00557 -0.00380
AFIX 13
H6' 2 0.184237 0.365842 0.089419 11.00000 -1.20000
AFIX 0
C7' 1 0.393973 0.387320 0.072143 11.00000 0.03552 0.03184 =
0.02431 -0.00457 0.00675 -0.00353
AFIX 137
H7'A 2 0.449099 0.435015 0.087651 11.00000 -1.50000
H7'B 2 0.408573 0.388173 0.000483 11.00000 -1.50000
H7'C 2 0.424780 0.318609 0.110580 11.00000 -1.50000
AFIX 0
C8' 1 0.182305 0.521229 0.033708 11.00000 0.05648 0.01795 =
0.02674 0.00021 -0.01286 -0.00200
AFIX 137
H8'A 2 0.081581 0.539251 0.052492 11.00000 -1.50000
H8'B 2 0.195075 0.516551 -0.036648 11.00000 -1.50000
H8'C 2 0.234411 0.573581 0.043154 11.00000 -1.50000
AFIX 0
C9' 1 -0.080103 0.284428 0.320739 11.00000 0.01632 0.01719 =
0.01827 -0.00727 0.00224 -0.00349
AFIX 13
H9' 2 -0.041860 0.336934 0.345470 11.00000 -1.20000
AFIX 0
C10' 1 -0.057524 0.186030 0.382513 11.00000 0.01803 0.01818 =
0.01681 -0.00490 0.00180 -0.00575
AFIX 13
H10' 2 -0.005804 0.182107 0.442522 11.00000 -1.20000
AFIX 0
C11' 1 -0.159338 0.108218 0.398789 11.00000 0.02343 0.02139 =
0.02599 -0.00623 0.00427 -0.01053
AFIX 23
H11C 2 -0.256713 0.144488 0.390277 11.00000 -1.20000
H11D 2 -0.156544 0.067389 0.468255 11.00000 -1.20000
AFIX 0
C12' 1 -0.123208 0.036456 0.325759 11.00000 0.02089 0.01975 =
0.03427 -0.00918 0.00437 -0.00830
AFIX 23
H12C 2 -0.055371 -0.022884 0.355491 11.00000 -1.20000
H12D 2 -0.210286 0.011085 0.316728 11.00000 -1.20000
AFIX 0
C13' 1 -0.060241 0.086787 0.224438 11.00000 0.01626 0.02111 =
0.02621 -0.01273 -0.00246 -0.00520
AFIX 13
H13' 2 -0.012685 0.038113 0.182806 11.00000 -1.20000
AFIX 0
C14' 1 -0.107979 0.182249 0.169981 11.00000 0.01651 0.02592 =
0.02271 -0.01110 -0.00538 -0.00248
AFIX 13
H14' 2 -0.088014 0.190447 0.095986 11.00000 -1.20000
AFIX 0
C15' 1 -0.238947 0.250446 0.200695 11.00000 0.01632 0.02765 =
0.02949 -0.00979 -0.00715 0.00237
AFIX 23
H15C 2 -0.304485 0.208130 0.245477 11.00000 -1.20000
H15D 2 -0.287981 0.287450 0.140498 11.00000 -1.20000
AFIX 0
C16' 1 -0.200622 0.327109 0.254587 11.00000 0.01979 0.01963 =
0.02393 -0.00586 -0.00043 0.00185
AFIX 23
H16C 2 -0.174614 0.386987 0.204044 11.00000 -1.20000
H16D 2 -0.284902 0.350564 0.295974 11.00000 -1.20000
AFIX 0
HKLF 4
REM 99712_a.res in P-1
REM wR2 = 0.0663, GooF = S = 1.026, Restrained GooF = 1.026 for all data
REM R1 = 0.0252 for 7885 Fo > 4sig(Fo) and 0.0284 for all 8619 data
REM 385 parameters refined using 0 restraints
END
WGHT 0.0321 2.0009
REM Highest difference peak 1.016, deepest hole -0.501, 1-sigma level 0.082
Q1 1 0.4801 0.4437 0.7294 11.00000 0.05 1.02
Q2 1 0.2261 0.1430 0.0998 11.00000 0.05 0.96
Q3 1 0.2399 0.1596 0.1298 11.00000 0.05 0.89
Q4 1 0.0959 0.1990 0.3070 11.00000 0.05 0.68
Q5 1 0.3438 0.3211 0.6608 11.00000 0.05 0.66
Q6 1 0.3031 0.3141 0.6745 11.00000 0.05 0.62
Q7 1 0.3466 0.3015 0.7928 11.00000 0.05 0.59
Q8 1 0.0476 0.1869 0.1926 11.00000 0.05 0.52
Q9 1 0.1348 0.2172 0.2932 11.00000 0.05 0.50
Q10 1 0.6392 0.1198 0.8995 11.00000 0.05 0.46
Q11 1 0.0744 0.1999 0.1783 11.00000 0.05 0.46
;
_shelx_res_checksum 28429
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Rh Rh1 0.35791(2) 0.31385(2) 0.72501(2) 0.01343(5) Uani d 1 . .
Cl Cl1 0.46921(5) 0.44263(3) 0.76187(4) 0.01601(9) Uani d 1 . .
N N1 0.63831(18) 0.25377(13) 0.61135(13) 0.0179(3) Uani d 1 . .
N N2 0.76467(19) 0.18859(15) 0.61666(14) 0.0223(4) Uani d 1 . .
N N3 0.62725(18) 0.16069(13) 0.75695(13) 0.0163(3) Uani d 1 . .
C C1 0.5521(2) 0.23940(15) 0.69543(15) 0.0154(4) Uani d 1 . .
C C2 0.7527(2) 0.13252(17) 0.70700(16) 0.0212(4) Uani d 1 . .
H H2 0.822845 0.078693 0.734610 0.025 Uiso calc 1 . .
C C3 0.6158(2) 0.33469(17) 0.52183(16) 0.0214(4) Uani d 1 . .
H H3A 0.514387 0.363675 0.521882 0.026 Uiso calc 1 . .
H H3B 0.641327 0.305673 0.461753 0.026 Uiso calc 1 . .
C C4 0.7029(3) 0.41866(19) 0.51641(18) 0.0284(5) Uani d 1 . .
H H4A 0.681758 0.472773 0.457157 0.043 Uiso calc 1 . .
H H4B 0.803667 0.391129 0.511948 0.043 Uiso calc 1 . .
H H4C 0.679746 0.446378 0.576607 0.043 Uiso calc 1 . .
C C5 0.5869(2) 0.11712(16) 0.86246(15) 0.0184(4) Uani d 1 . .
H H5A 0.579128 0.044357 0.870410 0.022 Uiso calc 1 . .
H H5B 0.493144 0.152359 0.882081 0.022 Uiso calc 1 . .
C C6 0.6947(2) 0.12717(16) 0.93138(15) 0.0183(4) Uani d 1 . .
H H6 0.789022 0.092337 0.909805 0.022 Uiso calc 1 . .
C C7 0.7068(2) 0.23813(17) 0.92465(17) 0.0239(4) Uani d 1 . .
H H7A 0.735865 0.269980 0.855600 0.036 Uiso calc 1 . .
H H7B 0.777314 0.242137 0.968970 0.036 Uiso calc 1 . .
H H7C 0.614982 0.273725 0.945043 0.036 Uiso calc 1 . .
C C8 0.6531(3) 0.07327(18) 1.03807(16) 0.0255(5) Uani d 1 . .
H H8A 0.559343 0.104992 1.059798 0.038 Uiso calc 1 . .
H H8B 0.722372 0.078770 1.082634 0.038 Uiso calc 1 . .
H H8C 0.650800 0.001393 1.040347 0.038 Uiso calc 1 . .
C C9 0.2598(2) 0.18390(16) 0.73460(17) 0.0211(4) Uani d 1 . .
H H9 0.326041 0.118340 0.745835 0.025 Uiso calc 1 . .
C C10 0.2672(2) 0.24083(17) 0.63539(17) 0.0213(4) Uani d 1 . .
H H10 0.337283 0.207878 0.589157 0.026 Uiso calc 1 . .
C C11 0.1444(2) 0.31046(19) 0.58410(18) 0.0268(5) Uani d 1 . .
H H11A 0.081133 0.268428 0.566191 0.032 Uiso calc 1 . .
H H11B 0.181354 0.353098 0.521253 0.032 Uiso calc 1 . .
C C12 0.0577(2) 0.38023(18) 0.64893(18) 0.0249(5) Uani d 1 . .
H H12A 0.012958 0.442801 0.604755 0.030 Uiso calc 1 . .
H H12B -0.018645 0.345144 0.689358 0.030 Uiso calc 1 . .
C C13 0.1475(2) 0.40917(16) 0.71818(17) 0.0200(4) Uani d 1 . .
H H13 0.150599 0.483800 0.706192 0.024 Uiso calc 1 . .
C C14 0.1654(2) 0.35721(17) 0.81537(16) 0.0201(4) Uani d 1 . .
H H14 0.178421 0.401299 0.861133 0.024 Uiso calc 1 . .
C C15 0.1063(2) 0.26155(18) 0.86783(18) 0.0268(5) Uani d 1 . .
H H15A 0.004525 0.279333 0.886938 0.032 Uiso calc 1 . .
H H15B 0.154345 0.231383 0.930027 0.032 Uiso calc 1 . .
C C16 0.1241(2) 0.18177(17) 0.80330(19) 0.0260(5) Uani d 1 . .
H H16A 0.125068 0.113287 0.847610 0.031 Uiso calc 1 . .
H H16B 0.042164 0.194752 0.762303 0.031 Uiso calc 1 . .
Rh Rh1' 0.07480(2) 0.19144(2) 0.24861(2) 0.01290(5) Uani d 1 . .
Cl Cl1' 0.24607(5) 0.13510(4) 0.12636(3) 0.01603(9) Uani d 1 . .
N N1' 0.32141(18) 0.18781(13) 0.36507(13) 0.0163(3) Uani d 1 . .
N N2' 0.42244(19) 0.24024(14) 0.38413(14) 0.0199(4) Uani d 1 . .
N N3' 0.27156(18) 0.33698(13) 0.27928(13) 0.0161(3) Uani d 1 . .
C C1' 0.2285(2) 0.24327(15) 0.30092(14) 0.0146(4) Uani d 1 . .
C C2' 0.3879(2) 0.33103(16) 0.33006(16) 0.0199(4) Uani d 1 . .
H H2' 0.437503 0.386481 0.326262 0.024 Uiso calc 1 . .
C C3' 0.3287(2) 0.07959(16) 0.40976(16) 0.0206(4) Uani d 1 . .
H H3'A 0.241691 0.055764 0.398081 0.025 Uiso calc 1 . .
H H3'B 0.333658 0.068364 0.482920 0.025 Uiso calc 1 . .
C C4' 0.4562(3) 0.01840(17) 0.36624(19) 0.0280(5) Uani d 1 . .
H H4'A 0.449460 0.027066 0.294282 0.042 Uiso calc 1 . .
H H4'B 0.459312 -0.053659 0.398999 0.042 Uiso calc 1 . .
H H4'C 0.542437 0.042190 0.377272 0.042 Uiso calc 1 . .
C C5' 0.2110(2) 0.42804(15) 0.20818(16) 0.0191(4) Uani d 1 . .
H H5'A 0.251695 0.487350 0.216000 0.023 Uiso calc 1 . .
H H5'B 0.107738 0.440969 0.224727 0.023 Uiso calc 1 . .
C C6' 0.2383(2) 0.41853(16) 0.09956(16) 0.0212(4) Uani d 1 . .
H H6' 0.184237 0.365842 0.089419 0.025 Uiso calc 1 . .
C C7' 0.3940(3) 0.3873(2) 0.07214(18) 0.0317(5) Uani d 1 . .
H H7'A 0.449099 0.435015 0.087651 0.048 Uiso calc 1 . .
H H7'B 0.408573 0.388173 0.000483 0.048 Uiso calc 1 . .
H H7'C 0.424780 0.318609 0.110580 0.048 Uiso calc 1 . .
C C8' 0.1823(3) 0.52123(18) 0.03371(19) 0.0342(6) Uani d 1 . .
H H8'A 0.081581 0.539251 0.052492 0.051 Uiso calc 1 . .
H H8'B 0.195075 0.516551 -0.036648 0.051 Uiso calc 1 . .
H H8'C 0.234411 0.573581 0.043154 0.051 Uiso calc 1 . .
C C9' -0.0801(2) 0.28443(15) 0.32074(15) 0.0169(4) Uani d 1 . .
H H9' -0.041860 0.336934 0.345470 0.020 Uiso calc 1 . .
C C10' -0.0575(2) 0.18603(15) 0.38251(15) 0.0174(4) Uani d 1 . .
H H10' -0.005804 0.182107 0.442522 0.021 Uiso calc 1 . .
C C11' -0.1593(2) 0.10822(17) 0.39879(17) 0.0231(4) Uani d 1 . .
H H11C -0.256713 0.144488 0.390277 0.028 Uiso calc 1 . .
H H11D -0.156544 0.067389 0.468255 0.028 Uiso calc 1 . .
C C12' -0.1232(2) 0.03646(17) 0.32576(18) 0.0243(5) Uani d 1 . .
H H12C -0.055371 -0.022884 0.355491 0.029 Uiso calc 1 . .
H H12D -0.210286 0.011085 0.316728 0.029 Uiso calc 1 . .
C C13' -0.0602(2) 0.08679(16) 0.22444(16) 0.0196(4) Uani d 1 . .
H H13' -0.012685 0.038113 0.182806 0.023 Uiso calc 1 . .
C C14' -0.1080(2) 0.18225(17) 0.16998(16) 0.0205(4) Uani d 1 . .
H H14' -0.088014 0.190447 0.095986 0.025 Uiso calc 1 . .
C C15' -0.2389(2) 0.25045(18) 0.20069(18) 0.0241(5) Uani d 1 . .
H H15C -0.304485 0.208130 0.245477 0.029 Uiso calc 1 . .
H H15D -0.287981 0.287450 0.140498 0.029 Uiso calc 1 . .
C C16' -0.2006(2) 0.32711(16) 0.25459(16) 0.0216(4) Uani d 1 . .
H H16C -0.174614 0.386987 0.204044 0.026 Uiso calc 1 . .
H H16D -0.284902 0.350564 0.295974 0.026 Uiso calc 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
Rh1 0.01197(8) 0.01211(8) 0.01682(8) -0.00219(5) -0.00155(5) -0.00392(5)
Cl1 0.0141(2) 0.00959(19) 0.0263(2) -0.00364(16) -0.00341(17) -0.00568(17)
N1 0.0145(8) 0.0195(8) 0.0194(8) -0.0007(7) -0.0017(6) -0.0050(7)
N2 0.0173(9) 0.0253(9) 0.0232(9) 0.0030(7) -0.0012(7) -0.0080(7)
N3 0.0149(8) 0.0149(8) 0.0191(8) -0.0008(6) -0.0019(6) -0.0047(6)
C1 0.0161(9) 0.0136(9) 0.0184(9) -0.0043(7) -0.0020(7) -0.0056(7)
C2 0.0172(10) 0.0220(10) 0.0247(11) 0.0017(8) -0.0021(8) -0.0088(8)
C3 0.0209(10) 0.0252(11) 0.0169(10) -0.0033(8) -0.0027(8) -0.0016(8)
C4 0.0312(12) 0.0287(12) 0.0240(11) -0.0109(10) -0.0004(9) 0.0003(9)
C5 0.0187(10) 0.0164(9) 0.0191(10) -0.0048(8) -0.0014(8) -0.0007(7)
C6 0.0163(9) 0.0174(9) 0.0206(10) -0.0024(7) -0.0025(8) -0.0028(8)
C7 0.0254(11) 0.0229(11) 0.0253(11) -0.0077(9) -0.0052(9) -0.0047(9)
C8 0.0266(11) 0.0284(12) 0.0209(10) -0.0092(9) -0.0040(9) 0.0007(9)
C9 0.0184(10) 0.0169(10) 0.0313(11) -0.0063(8) -0.0030(8) -0.0087(8)
C10 0.0181(10) 0.0224(10) 0.0278(11) -0.0034(8) -0.0040(8) -0.0130(9)
C11 0.0239(11) 0.0333(12) 0.0267(11) -0.0037(9) -0.0092(9) -0.0104(10)
C12 0.0187(10) 0.0267(11) 0.0290(12) -0.0002(9) -0.0076(9) -0.0048(9)
C13 0.0128(9) 0.0180(10) 0.0289(11) 0.0019(7) -0.0010(8) -0.0076(8)
C14 0.0157(9) 0.0223(10) 0.0229(10) -0.0012(8) 0.0017(8) -0.0088(8)
C15 0.0214(11) 0.0294(12) 0.0272(11) -0.0070(9) 0.0043(9) -0.0023(9)
C16 0.0199(10) 0.0213(11) 0.0359(12) -0.0078(8) -0.0003(9) -0.0021(9)
Rh1' 0.01226(8) 0.01255(8) 0.01436(8) -0.00244(5) -0.00160(5) -0.00315(5)
Cl1' 0.0145(2) 0.0157(2) 0.0178(2) -0.00018(16) 0.00186(17) -0.00625(17)
N1' 0.0162(8) 0.0159(8) 0.0177(8) -0.0057(6) -0.0035(6) -0.0020(6)
N2' 0.0183(8) 0.0200(9) 0.0233(9) -0.0077(7) -0.0054(7) -0.0035(7)
N3' 0.0165(8) 0.0149(8) 0.0170(8) -0.0050(6) -0.0014(6) -0.0021(6)
C1' 0.0154(9) 0.0139(9) 0.0143(9) -0.0025(7) 0.0012(7) -0.0039(7)
C2' 0.0186(10) 0.0203(10) 0.0225(10) -0.0075(8) -0.0027(8) -0.0039(8)
C3' 0.0223(10) 0.0156(10) 0.0228(10) -0.0061(8) -0.0075(8) 0.0029(8)
C4' 0.0267(12) 0.0189(11) 0.0391(13) -0.0010(9) -0.0125(10) -0.0048(9)
C5' 0.0201(10) 0.0132(9) 0.0229(10) -0.0031(8) -0.0018(8) -0.0013(8)
C6' 0.0290(11) 0.0139(9) 0.0209(10) -0.0038(8) -0.0056(8) -0.0020(8)
C7' 0.0355(13) 0.0318(13) 0.0243(12) -0.0035(10) 0.0067(10) -0.0046(10)
C8' 0.0565(17) 0.0180(11) 0.0267(12) -0.0020(11) -0.0129(11) 0.0002(9)
C9' 0.0163(9) 0.0172(9) 0.0183(9) -0.0035(7) 0.0022(7) -0.0073(7)
C10' 0.0180(9) 0.0182(10) 0.0168(9) -0.0057(8) 0.0018(7) -0.0049(7)
C11' 0.0234(11) 0.0214(10) 0.0260(11) -0.0105(9) 0.0043(9) -0.0062(8)
C12' 0.0209(10) 0.0198(10) 0.0343(12) -0.0083(8) 0.0044(9) -0.0092(9)
C13' 0.0163(9) 0.0211(10) 0.0262(11) -0.0052(8) -0.0025(8) -0.0127(8)
C14' 0.0165(10) 0.0259(11) 0.0227(10) -0.0025(8) -0.0054(8) -0.0111(8)
C15' 0.0163(10) 0.0277(11) 0.0295(12) 0.0024(8) -0.0072(9) -0.0098(9)
C16' 0.0198(10) 0.0196(10) 0.0239(11) 0.0019(8) -0.0004(8) -0.0059(8)
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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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
C1 Rh1 Cl1 . . 88.36(5) ?
C1 Rh1 C9 . . 92.59(8) ?
C1 Rh1 C10 . . 91.43(8) ?
C1 Rh1 C13 . . 166.29(8) ?
C1 Rh1 C14 . . 157.23(8) ?
C9 Rh1 Cl1 . . 164.45(6) ?
C9 Rh1 C13 . . 89.51(8) ?
C9 Rh1 C14 . . 81.88(8) ?
C10 Rh1 Cl1 . . 156.57(6) ?
C10 Rh1 C9 . . 38.96(9) ?
C10 Rh1 C13 . . 81.72(8) ?
C10 Rh1 C14 . . 97.75(8) ?
C13 Rh1 Cl1 . . 93.23(6) ?
C14 Rh1 Cl1 . . 91.27(6) ?
C14 Rh1 C13 . . 36.43(8) ?
N2 N1 C3 . . 119.00(17) ?
C1 N1 N2 . . 114.16(17) ?
C1 N1 C3 . . 126.62(18) ?
C2 N2 N1 . . 102.62(17) ?
C1 N3 C2 . . 108.75(17) ?
C1 N3 C5 . . 126.42(17) ?
C2 N3 C5 . . 124.68(18) ?
N1 C1 Rh1 . . 129.32(15) ?
N1 C1 N3 . . 102.77(17) ?
N3 C1 Rh1 . . 127.91(14) ?
N2 C2 N3 . . 111.69(19) ?
N2 C2 H2 . . 124.2 ?
N3 C2 H2 . . 124.2 ?
N1 C3 H3A . . 109.2 ?
N1 C3 H3B . . 109.2 ?
N1 C3 C4 . . 111.92(18) ?
H3A C3 H3B . . 107.9 ?
C4 C3 H3A . . 109.2 ?
C4 C3 H3B . . 109.2 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 H5A . . 109.3 ?
N3 C5 H5B . . 109.3 ?
N3 C5 C6 . . 111.69(16) ?
H5A C5 H5B . . 107.9 ?
C6 C5 H5A . . 109.3 ?
C6 C5 H5B . . 109.3 ?
C5 C6 H6 . . 108.3 ?
C7 C6 C5 . . 111.33(17) ?
C7 C6 H6 . . 108.3 ?
C7 C6 C8 . . 111.59(18) ?
C8 C6 C5 . . 109.01(17) ?
C8 C6 H6 . . 108.3 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Rh1 C9 H9 . . 114.1 ?
C10 C9 Rh1 . . 69.75(12) ?
C10 C9 H9 . . 114.1 ?
C10 C9 C16 . . 123.7(2) ?
C16 C9 Rh1 . . 113.47(15) ?
C16 C9 H9 . . 114.1 ?
Rh1 C10 H10 . . 113.9 ?
C9 C10 Rh1 . . 71.29(12) ?
C9 C10 H10 . . 113.9 ?
C9 C10 C11 . . 125.0(2) ?
C11 C10 Rh1 . . 110.99(15) ?
C11 C10 H10 . . 113.9 ?
C10 C11 H11A . . 108.9 ?
C10 C11 H11B . . 108.9 ?
C10 C11 C12 . . 113.42(18) ?
H11A C11 H11B . . 107.7 ?
C12 C11 H11A . . 108.9 ?
C12 C11 H11B . . 108.9 ?
C11 C12 H12A . . 109.1 ?
C11 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
C13 C12 C11 . . 112.38(18) ?
C13 C12 H12A . . 109.1 ?
C13 C12 H12B . . 109.1 ?
Rh1 C13 H13 . . 114.2 ?
C12 C13 Rh1 . . 111.23(14) ?
C12 C13 H13 . . 114.2 ?
C14 C13 Rh1 . . 70.71(12) ?
C14 C13 C12 . . 124.2(2) ?
C14 C13 H13 . . 114.2 ?
Rh1 C14 H14 . . 113.9 ?
C13 C14 Rh1 . . 72.87(12) ?
C13 C14 H14 . . 113.9 ?
C13 C14 C15 . . 126.2(2) ?
C15 C14 Rh1 . . 107.91(14) ?
C15 C14 H14 . . 113.9 ?
C14 C15 H15A . . 108.9 ?
C14 C15 H15B . . 108.9 ?
C14 C15 C16 . . 113.18(19) ?
H15A C15 H15B . . 107.8 ?
C16 C15 H15A . . 108.9 ?
C16 C15 H15B . . 108.9 ?
C9 C16 C15 . . 112.07(18) ?
C9 C16 H16A . . 109.2 ?
C9 C16 H16B . . 109.2 ?
C15 C16 H16A . . 109.2 ?
C15 C16 H16B . . 109.2 ?
H16A C16 H16B . . 107.9 ?
C1' Rh1' Cl1' . . 88.57(6) ?
C1' Rh1' C9' . . 90.29(8) ?
C1' Rh1' C10' . . 93.67(8) ?
C1' Rh1' C13' . . 160.34(8) ?
C1' Rh1' C14' . . 163.12(8) ?
C9' Rh1' Cl1' . . 161.60(6) ?
C9' Rh1' C10' . . 39.02(8) ?
C9' Rh1' C13' . . 98.19(8) ?
C9' Rh1' C14' . . 81.70(8) ?
C10' Rh1' Cl1' . . 159.36(6) ?
C10' Rh1' C13' . . 82.22(8) ?
C10' Rh1' C14' . . 89.42(8) ?
C13' Rh1' Cl1' . . 88.80(6) ?
C13' Rh1' C14' . . 36.52(8) ?
C14' Rh1' Cl1' . . 94.37(6) ?
N2' N1' C3' . . 119.18(16) ?
C1' N1' N2' . . 114.54(16) ?
C1' N1' C3' . . 126.18(17) ?
C2' N2' N1' . . 102.61(16) ?
C1' N3' C5' . . 126.56(17) ?
C2' N3' C1' . . 108.60(17) ?
C2' N3' C5' . . 124.71(17) ?
N1' C1' Rh1' . . 125.97(14) ?
N1' C1' N3' . . 102.45(16) ?
N3' C1' Rh1' . . 131.50(15) ?
N2' C2' N3' . . 111.78(18) ?
N2' C2' H2' . . 124.1 ?
N3' C2' H2' . . 124.1 ?
N1' C3' H3'A . . 109.3 ?
N1' C3' H3'B . . 109.3 ?
N1' C3' C4' . . 111.53(18) ?
H3'A C3' H3'B . . 108.0 ?
C4' C3' H3'A . . 109.3 ?
C4' C3' H3'B . . 109.3 ?
C3' C4' H4'A . . 109.5 ?
C3' C4' H4'B . . 109.5 ?
C3' C4' H4'C . . 109.5 ?
H4'A C4' H4'B . . 109.5 ?
H4'A C4' H4'C . . 109.5 ?
H4'B C4' H4'C . . 109.5 ?
N3' C5' H5'A . . 108.9 ?
N3' C5' H5'B . . 108.9 ?
N3' C5' C6' . . 113.21(17) ?
H5'A C5' H5'B . . 107.7 ?
C6' C5' H5'A . . 108.9 ?
C6' C5' H5'B . . 108.9 ?
C5' C6' H6' . . 108.7 ?
C5' C6' C8' . . 107.67(18) ?
C7' C6' C5' . . 111.82(19) ?
C7' C6' H6' . . 108.7 ?
C7' C6' C8' . . 111.1(2) ?
C8' C6' H6' . . 108.7 ?
C6' C7' H7'A . . 109.5 ?
C6' C7' H7'B . . 109.5 ?
C6' C7' H7'C . . 109.5 ?
H7'A C7' H7'B . . 109.5 ?
H7'A C7' H7'C . . 109.5 ?
H7'B C7' H7'C . . 109.5 ?
C6' C8' H8'A . . 109.5 ?
C6' C8' H8'B . . 109.5 ?
C6' C8' H8'C . . 109.5 ?
H8'A C8' H8'B . . 109.5 ?
H8'A C8' H8'C . . 109.5 ?
H8'B C8' H8'C . . 109.5 ?
Rh1' C9' H9' . . 113.9 ?
C10' C9' Rh1' . . 70.67(12) ?
C10' C9' H9' . . 113.9 ?
C10' C9' C16' . . 126.31(19) ?
C16' C9' Rh1' . . 109.39(14) ?
C16' C9' H9' . . 113.9 ?
Rh1' C10' H10' . . 113.7 ?
C9' C10' Rh1' . . 70.32(11) ?
C9' C10' H10' . . 113.7 ?
C9' C10' C11' . . 124.48(19) ?
C11' C10' Rh1' . . 113.29(14) ?
C11' C10' H10' . . 113.7 ?
C10' C11' H11C . . 109.1 ?
C10' C11' H11D . . 109.1 ?
C10' C11' C12' . . 112.48(17) ?
H11C C11' H11D . . 107.8 ?
C12' C11' H11C . . 109.1 ?
C12' C11' H11D . . 109.1 ?
C11' C12' H12C . . 108.9 ?
C11' C12' H12D . . 108.9 ?
H12C C12' H12D . . 107.7 ?
C13' C12' C11' . . 113.21(18) ?
C13' C12' H12C . . 108.9 ?
C13' C12' H12D . . 108.9 ?
Rh1' C13' H13' . . 114.2 ?
C12' C13' Rh1' . . 107.61(14) ?
C12' C13' H13' . . 114.2 ?
C14' C13' Rh1' . . 72.31(12) ?
C14' C13' C12' . . 125.9(2) ?
C14' C13' H13' . . 114.2 ?
Rh1' C14' H14' . . 114.1 ?
C13' C14' Rh1' . . 71.16(12) ?
C13' C14' H14' . . 114.1 ?
C13' C14' C15' . . 124.4(2) ?
C15' C14' Rh1' . . 111.23(14) ?
C15' C14' H14' . . 114.1 ?
C14' C15' H15C . . 109.4 ?
C14' C15' H15D . . 109.4 ?
C14' C15' C16' . . 111.22(17) ?
H15C C15' H15D . . 108.0 ?
C16' C15' H15C . . 109.4 ?
C16' C15' H15D . . 109.4 ?
C9' C16' C15' . . 113.46(18) ?
C9' C16' H16C . . 108.9 ?
C9' C16' H16D . . 108.9 ?
C15' C16' H16C . . 108.9 ?
C15' C16' H16D . . 108.9 ?
H16C C16' H16D . . 107.7 ?
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
Rh1 Cl1 . 2.3846(5) ?
Rh1 C1 . 2.020(2) ?
Rh1 C9 . 2.120(2) ?
Rh1 C10 . 2.099(2) ?
Rh1 C13 . 2.216(2) ?
Rh1 C14 . 2.189(2) ?
N1 N2 . 1.380(2) ?
N1 C1 . 1.342(3) ?
N1 C3 . 1.461(3) ?
N2 C2 . 1.305(3) ?
N3 C1 . 1.361(3) ?
N3 C2 . 1.364(3) ?
N3 C5 . 1.471(3) ?
C2 H2 . 0.9500 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.515(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.527(3) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.522(3) ?
C6 C8 . 1.525(3) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9 . 1.0000 ?
C9 C10 . 1.407(3) ?
C9 C16 . 1.524(3) ?
C10 H10 . 1.0000 ?
C10 C11 . 1.517(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.540(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C13 . 1.516(3) ?
C13 H13 . 1.0000 ?
C13 C14 . 1.377(3) ?
C14 H14 . 1.0000 ?
C14 C15 . 1.507(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.540(3) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
Rh1' Cl1' . 2.3887(5) ?
Rh1' C1' . 2.012(2) ?
Rh1' C9' . 2.110(2) ?
Rh1' C10' . 2.114(2) ?
Rh1' C13' . 2.190(2) ?
Rh1' C14' . 2.205(2) ?
N1' N2' . 1.382(2) ?
N1' C1' . 1.340(3) ?
N1' C3' . 1.457(3) ?
N2' C2' . 1.301(3) ?
N3' C1' . 1.369(2) ?
N3' C2' . 1.369(3) ?
N3' C5' . 1.471(3) ?
C2' H2' . 0.9500 ?
C3' H3'A . 0.9900 ?
C3' H3'B . 0.9900 ?
C3' C4' . 1.514(3) ?
C4' H4'A . 0.9800 ?
C4' H4'B . 0.9800 ?
C4' H4'C . 0.9800 ?
C5' H5'A . 0.9900 ?
C5' H5'B . 0.9900 ?
C5' C6' . 1.524(3) ?
C6' H6' . 1.0000 ?
C6' C7' . 1.517(3) ?
C6' C8' . 1.532(3) ?
C7' H7'A . 0.9800 ?
C7' H7'B . 0.9800 ?
C7' H7'C . 0.9800 ?
C8' H8'A . 0.9800 ?
C8' H8'B . 0.9800 ?
C8' H8'C . 0.9800 ?
C9' H9' . 1.0000 ?
C9' C10' . 1.411(3) ?
C9' C16' . 1.511(3) ?
C10' H10' . 1.0000 ?
C10' C11' . 1.527(3) ?
C11' H11C . 0.9900 ?
C11' H11D . 0.9900 ?
C11' C12' . 1.539(3) ?
C12' H12C . 0.9900 ?
C12' H12D . 0.9900 ?
C12' C13' . 1.513(3) ?
C13' H13' . 1.0000 ?
C13' C14' . 1.377(3) ?
C14' H14' . 1.0000 ?
C14' C15' . 1.519(3) ?
C15' H15C . 0.9900 ?
C15' H15D . 0.9900 ?
C15' C16' . 1.532(3) ?
C16' H16C . 0.9900 ?
C16' H16D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2' H2' Cl1 2_666 0.95 2.62 3.502(2) 154.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Rh1 C9 C10 C11 . . . . -103.0(2) ?
Rh1 C9 C16 C15 . . . . -12.6(2) ?
Rh1 C10 C11 C12 . . . . -35.7(2) ?
Rh1 C13 C14 C15 . . . . -100.0(2) ?
Rh1 C14 C15 C16 . . . . -37.0(2) ?
N1 N2 C2 N3 . . . . -0.6(2) ?
N2 N1 C1 Rh1 . . . . -179.85(14) ?
N2 N1 C1 N3 . . . . -0.4(2) ?
N2 N1 C3 C4 . . . . -72.5(2) ?
N3 C5 C6 C7 . . . . 61.0(2) ?
N3 C5 C6 C8 . . . . -175.51(17) ?
C1 N1 N2 C2 . . . . 0.6(2) ?
C1 N1 C3 C4 . . . . 101.8(2) ?
C1 N3 C2 N2 . . . . 0.5(3) ?
C1 N3 C5 C6 . . . . -118.8(2) ?
C2 N3 C1 Rh1 . . . . 179.44(14) ?
C2 N3 C1 N1 . . . . -0.1(2) ?
C2 N3 C5 C6 . . . . 56.2(3) ?
C3 N1 N2 C2 . . . . 175.61(19) ?
C3 N1 C1 Rh1 . . . . 5.6(3) ?
C3 N1 C1 N3 . . . . -174.88(19) ?
C5 N3 C1 Rh1 . . . . -4.9(3) ?
C5 N3 C1 N1 . . . . 175.64(18) ?
C5 N3 C2 N2 . . . . -175.31(18) ?
C9 C10 C11 C12 . . . . 45.6(3) ?
C10 C9 C16 C15 . . . . -93.2(3) ?
C10 C11 C12 C13 . . . . 31.7(3) ?
C11 C12 C13 Rh1 . . . . -12.7(2) ?
C11 C12 C13 C14 . . . . -93.2(3) ?
C12 C13 C14 Rh1 . . . . 103.1(2) ?
C12 C13 C14 C15 . . . . 3.1(3) ?
C13 C14 C15 C16 . . . . 44.6(3) ?
C14 C15 C16 C9 . . . . 33.5(3) ?
C16 C9 C10 Rh1 . . . . 105.3(2) ?
C16 C9 C10 C11 . . . . 2.4(3) ?
Rh1' C9' C10' C11' . . . . -105.3(2) ?
Rh1' C9' C16' C15' . . . . 39.8(2) ?
Rh1' C10' C11' C12' . . . . 11.5(2) ?
Rh1' C13' C14' C15' . . . . -103.3(2) ?
Rh1' C14' C15' C16' . . . . 15.3(2) ?
N1' N2' C2' N3' . . . . 0.1(2) ?
N2' N1' C1' Rh1' . . . . 175.92(14) ?
N2' N1' C1' N3' . . . . -1.1(2) ?
N2' N1' C3' C4' . . . . -67.9(2) ?
N3' C5' C6' C7' . . . . -52.5(2) ?
N3' C5' C6' C8' . . . . -174.82(19) ?
C1' N1' N2' C2' . . . . 0.6(2) ?
C1' N1' C3' C4' . . . . 108.2(2) ?
C1' N3' C2' N2' . . . . -0.8(3) ?
C1' N3' C5' C6' . . . . -68.1(3) ?
C2' N3' C1' Rh1' . . . . -175.68(16) ?
C2' N3' C1' N1' . . . . 1.1(2) ?
C2' N3' C5' C6' . . . . 107.3(2) ?
C3' N1' N2' C2' . . . . 177.21(19) ?
C3' N1' C1' Rh1' . . . . -0.4(3) ?
C3' N1' C1' N3' . . . . -177.37(19) ?
C5' N3' C1' Rh1' . . . . 0.3(3) ?
C5' N3' C1' N1' . . . . 177.04(18) ?
C5' N3' C2' N2' . . . . -176.84(18) ?
C9' C10' C11' C12' . . . . 92.9(3) ?
C10' C9' C16' C15' . . . . -40.0(3) ?
C10' C11' C12' C13' . . . . -32.6(3) ?
C11' C12' C13' Rh1' . . . . 36.5(2) ?
C11' C12' C13' C14' . . . . -44.0(3) ?
C12' C13' C14' Rh1' . . . . 99.3(2) ?
C12' C13' C14' C15' . . . . -4.0(3) ?
C13' C14' C15' C16' . . . . 96.4(2) ?
C14' C15' C16' C9' . . . . -36.4(3) ?
C16' C9' C10' Rh1' . . . . 100.3(2) ?
C16' C9' C10' C11' . . . . -5.0(3) ?