#------------------------------------------------------------------------------
#$Date: 2025-05-03 21:22:12 +0200 (Sat, 03 May 2025) $
#$Revision: 299528 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023459.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_2023459
loop_
_publ_author_name
'Lerch, Timothy G.'
'Albert, Daniel R.'
'Gau, Michael'
'Rajaseelan, Edward'
_publ_section_title
;
Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium
bromide and its corresponding NHC complexes of rhodium and iridium.
;
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 350
_journal_page_last 357
_journal_paper_doi 10.1107/S2056989025002671
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Rh Cl (C8 H12) (C11 H13 N3)]'
_chemical_formula_moiety 'C19 H25 Cl N3 Rh'
_chemical_formula_sum 'C19 H25 Cl N3 Rh'
_chemical_formula_weight 433.78
_chemical_name_systematic
(4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)chlorido[(1,2,5,6-\h)-cycloocta-1,5-diene]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 116.818(2)
_cell_angle_beta 103.489(2)
_cell_angle_gamma 93.997(2)
_cell_formula_units_Z 2
_cell_length_a 10.1404(2)
_cell_length_b 10.2958(2)
_cell_length_c 10.3306(2)
_cell_measurement_reflns_used 20452
_cell_measurement_temperature 100
_cell_measurement_theta_max 28.2370
_cell_measurement_theta_min 2.2410
_cell_volume 916.78(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.142a (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
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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 0.0484
_diffrn_reflns_av_unetI/netI 0.0308
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 28369
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.280
_diffrn_reflns_theta_min 2.109
_exptl_absorpt_coefficient_mu 1.082
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.74015
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK; Rigaku OD, 2024)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.571
_exptl_crystal_description block
_exptl_crystal_F_000 444
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.34
_exptl_crystal_size_min 0.23
_refine_diff_density_max 1.523
_refine_diff_density_min -0.815
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 255
_refine_ls_number_reflns 4565
_refine_ls_number_restraints 76
_refine_ls_restrained_S_all 1.030
_refine_ls_R_factor_all 0.0329
_refine_ls_R_factor_gt 0.0307
_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^)+(0.0358P)^2^+1.9752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0799
_refine_ls_wR_factor_ref 0.0812
_reflns_number_gt 4281
_reflns_number_total 4565
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8128.cif
_cod_data_source_block 3
_cod_depositor_comments
'Adding full bibliography for 2023458--2023461.cif.'
_cod_database_code 2023459
_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 0.614
_shelx_estimated_absorpt_t_max 0.789
_shelx_hkl_file
;
-13 -2 3 244.20 31.76
-13 -2 3 188.68 30.43
-13 -2 3 180.62 26.62
-13 -2 4 8.18 7.94
-13 -2 4 13.87 11.29
-13 -2 4 10.97 10.65
-13 -2 5 487.98 43.92
-13 -2 5 493.97 47.61
-13 -2 5 444.82 44.98
-13 -2 6 45.70 14.16
-13 -2 6 76.37 18.82
-13 -2 6 61.24 16.37
-13 -1 2 23.50 12.03
-13 -1 2 58.23 16.99
-13 -1 2 36.52 12.97
-13 -1 3 295.58 31.80
-13 -1 3 311.36 36.26
-13 -1 3 275.79 35.89
-13 -1 4 333.07 34.46
-13 -1 4 366.24 40.06
-13 -1 4 335.59 38.30
-13 -1 5 26.22 10.41
-13 -1 5 21.33 12.69
-13 -1 5 12.91 8.16
-13 -1 6 76.61 18.01
-13 -1 6 68.86 18.06
-13 0 1 6.25 9.10
-13 0 1 3.99 5.81
-13 0 1 6.74 8.50
-13 0 2 556.67 50.31
-13 0 2 517.72 50.54
-13 0 3 2.65 6.68
-13 0 3 13.86 8.74
-13 0 3 7.05 6.29
-13 0 4 78.73 17.14
-13 0 4 88.07 19.75
-13 0 4 101.81 20.78
-13 0 5 53.67 13.79
-13 0 5 32.21 14.33
-13 0 5 36.25 12.51
-13 0 6 28.23 11.22
-13 1 0 72.00 18.85
-13 1 0 94.99 22.64
-13 1 0 71.76 17.64
-13 1 1 134.48 23.92
-13 1 1 108.68 20.27
-13 1 1 139.70 25.61
-13 1 2 137.21 21.40
-13 1 2 118.71 23.12
-13 1 2 116.61 22.59
-13 1 3 193.78 25.67
-13 1 3 161.98 26.53
-13 1 3 159.47 25.61
-13 1 4 2.94 6.76
-13 1 4 3.57 6.36
-13 1 4 -3.14 7.91
-13 1 5 61.93 16.07
-13 1 6 12.95 10.00
-13 1 6 7.29 9.19
-13 2 0 -4.08 8.40
-13 2 0 3.09 6.37
-13 2 0 3.54 8.91
-13 2 1 333.80 37.90
-13 2 1 262.86 35.84
-13 2 2 -2.74 7.46
-13 2 2 -3.57 9.00
-13 2 2 10.71 8.22
-13 2 3 46.51 13.42
-13 2 3 21.59 10.53
-13 2 3 32.90 12.71
-13 2 4 168.96 25.74
-13 2 5 38.63 13.75
-13 2 5 58.37 17.28
-13 3 0 16.22 11.82
-13 3 1 32.71 11.91
-13 3 1 3.67 10.69
-13 3 1 7.57 10.31
-13 3 2 402.47 39.48
-13 3 2 453.20 45.80
-13 3 2 401.60 42.59
-13 3 3 3.06 8.33
-13 3 3 18.45 10.05
-13 3 3 9.61 8.08
-13 3 4 286.10 34.89
-13 3 4 308.12 38.38
-13 4 0 141.79 27.13
-13 4 1 316.36 34.31
-13 4 1 241.47 33.38
-13 4 2 155.96 27.95
-13 4 2 138.02 24.96
-13 4 2 199.50 27.55
-13 4 3 228.32 33.17
-13 4 3 274.18 32.96
-12 -5 4 125.72 22.92
-12 -5 4 191.85 27.67
-12 -5 5 6.78 9.23
-12 -5 5 3.15 7.24
-12 -5 5 5.69 7.74
-12 -5 6 130.28 24.14
-12 -5 6 110.62 20.39
-12 -5 6 140.26 23.17
-12 -5 7 116.75 23.73
-12 -5 7 99.79 20.37
-12 -4 2 167.85 28.12
-12 -4 3 86.81 19.56
-12 -4 3 105.20 21.13
-12 -4 4 147.88 23.94
-12 -4 4 115.00 20.79
-12 -4 4 96.07 17.95
-12 -4 5 100.25 20.50
-12 -4 5 79.80 17.29
-12 -4 5 57.57 14.60
-12 -4 6 10.37 9.42
-12 -4 6 16.09 9.57
-12 -4 6 11.54 7.28
-12 -4 7 172.46 25.22
-12 -4 7 174.94 27.88
-12 -4 8 241.16 31.47
-12 -4 8 264.86 35.33
-12 -3 1 502.89 50.18
-12 -3 1 380.89 41.44
-12 -3 1 454.76 43.50
-12 -3 2 3.85 5.61
-12 -3 2 3.19 5.68
-12 -3 2 3.00 7.56
-12 -3 3 97.89 19.45
-12 -3 3 135.82 23.01
-12 -3 4 -3.19 8.68
-12 -3 4 11.02 7.50
-12 -3 4 5.09 6.42
-12 -3 5 128.26 22.73
-12 -3 5 99.81 18.03
-12 -3 5 97.05 18.12
-12 -3 6 429.40 40.27
-12 -3 6 478.57 45.57
-12 -3 7 -2.99 7.55
-12 -3 7 -7.00 7.20
-12 -3 8 354.71 37.38
-12 -2 0 76.56 18.45
-12 -2 0 76.46 17.85
-12 -2 1 128.77 21.80
-12 -2 1 138.42 23.19
-12 -2 1 123.35 25.21
-12 -2 1 162.24 24.36
-12 -2 2 115.77 20.58
-12 -2 2 117.36 22.62
-12 -2 2 90.64 19.00
-12 -2 3 9.28 7.12
-12 -2 3 -3.48 10.14
-12 -2 3 13.66 7.95
-12 -2 3 2.38 5.48
-12 -2 4 424.75 41.85
-12 -2 4 349.59 38.73
-12 -2 4 400.71 36.46
-12 -2 4 439.13 38.34
-12 -2 5 61.83 16.11
-12 -2 5 34.14 11.58
-12 -2 5 26.89 10.43
-12 -2 6 264.22 33.48
-12 -2 6 211.40 28.35
-12 -2 6 255.66 30.35
-12 -2 7 98.60 19.73
-12 -2 8 93.97 19.23
-12 -2 8 56.14 16.33
-12 -2 9 278.04 33.81
-12 -2 9 278.61 35.56
-12 -1 -1 66.99 16.85
-12 -1 -1 46.33 14.79
-12 -1 0 279.76 34.53
-12 -1 0 353.09 36.39
-12 -1 0 313.96 34.36
-12 -1 0 315.94 38.93
-12 -1 1 169.05 23.37
-12 -1 1 156.65 23.79
-12 -1 1 188.87 28.75
-12 -1 1 123.10 22.05
-12 -1 2 258.55 28.22
-12 -1 2 201.25 26.88
-12 -1 2 270.46 34.37
-12 -1 2 281.00 32.53
-12 -1 3 189.47 27.03
-12 -1 3 220.60 26.43
-12 -1 3 188.66 27.88
-12 -1 3 199.76 24.71
-12 -1 4 69.83 17.12
-12 -1 4 65.20 15.81
-12 -1 4 63.90 15.50
-12 -1 5 466.26 44.35
-12 -1 5 427.30 40.50
-12 -1 5 494.71 42.07
-12 -1 6 23.85 9.85
-12 -1 6 11.40 8.32
-12 -1 7 38.95 12.38
-12 -1 7 27.00 11.57
-12 -1 8 157.03 24.79
-12 -1 8 164.79 26.53
-12 0 -2 506.02 46.21
-12 0 -2 511.99 49.56
-12 0 -1 104.46 19.91
-12 0 -1 188.75 25.94
-12 0 -1 164.97 28.42
-12 0 -1 98.52 20.55
-12 0 0 12.11 8.26
-12 0 0 21.50 9.18
-12 0 0 15.21 9.60
-12 0 0 12.44 8.48
-12 0 1 545.94 45.96
-12 0 1 604.97 44.85
-12 0 1 553.32 47.93
-12 0 1 544.68 50.56
-12 0 2 37.23 12.85
-12 0 2 39.68 10.97
-12 0 2 55.30 13.06
-12 0 2 36.99 14.34
-12 0 2 35.69 11.52
-12 0 3 456.18 38.15
-12 0 3 541.35 42.76
-12 0 3 534.94 46.47
-12 0 3 462.99 44.07
-12 0 4 25.57 10.96
-12 0 4 46.76 13.82
-12 0 4 23.72 9.45
-12 0 5 51.98 15.00
-12 0 5 21.49 9.65
-12 0 5 47.36 12.88
-12 0 6 152.46 23.91
-12 0 6 145.27 24.55
-12 0 7 9.22 8.37
-12 0 7 -3.35 6.90
-12 0 8 703.70 56.58
-12 0 8 755.15 59.07
-12 1 -2 5.94 6.12
-12 1 -2 17.85 10.40
-12 1 -1 436.64 43.08
-12 1 -1 387.36 39.83
-12 1 -1 412.96 38.42
-12 1 -1 458.01 47.44
-12 1 0 247.79 30.61
-12 1 0 297.46 30.48
-12 1 0 293.67 36.43
-12 1 0 345.65 36.47
-12 1 1 112.97 21.38
-12 1 1 133.52 19.84
-12 1 1 129.58 20.29
-12 1 1 143.43 24.28
-12 1 2 335.35 35.99
-12 1 2 226.44 27.00
-12 1 2 307.41 35.26
-12 1 2 221.08 26.07
-12 1 3 -3.20 6.58
-12 1 3 10.37 8.00
-12 1 3 3.03 6.24
-12 1 4 174.86 26.28
-12 1 4 189.31 25.32
-12 1 4 163.75 23.44
-12 1 5 196.70 26.63
-12 1 6 252.33 32.56
-12 1 6 312.84 34.14
-12 1 7 193.89 28.89
-12 1 7 186.79 26.85
-12 1 8 97.52 20.74
-12 2 -3 49.26 16.17
-12 2 -2 418.26 43.99
-12 2 -2 508.48 51.65
-12 2 -1 59.37 15.83
-12 2 -1 39.17 14.62
-12 2 -1 41.75 14.11
-12 2 0 265.33 35.57
-12 2 0 295.16 32.82
-12 2 1 106.68 21.26
-12 2 1 76.92 15.55
-12 2 1 92.16 17.28
-12 2 1 95.90 20.17
-12 2 2 42.21 13.81
-12 2 2 28.21 10.60
-12 2 2 19.05 9.29
-12 2 3 163.56 25.36
-12 2 3 133.40 20.88
-12 2 3 111.25 20.03
-12 2 4 31.60 12.22
-12 2 4 23.89 9.89
-12 2 5 787.24 59.70
-12 2 5 677.99 54.09
-12 2 6 10.02 8.43
-12 2 6 6.30 7.26
-12 2 7 117.43 22.14
-12 2 7 98.35 19.72
-12 3 -3 25.93 14.32
-12 3 -3 52.99 17.64
-12 3 -2 438.91 47.63
-12 3 -2 391.95 41.72
-12 3 -1 24.12 10.35
-12 3 -1 58.66 17.11
-12 3 0 6.69 6.89
-12 3 0 16.74 8.17
-12 3 0 10.68 7.78
-12 3 0 10.98 9.23
-12 3 1 334.30 37.21
-12 3 1 292.19 35.42
-12 3 1 332.20 33.16
-12 3 2 36.79 12.95
-12 3 2 40.83 12.99
-12 3 2 38.00 12.25
-12 3 3 486.97 43.01
-12 3 3 363.86 37.16
-12 3 4 67.39 16.78
-12 3 4 66.18 16.25
-12 3 5 67.73 16.81
-12 3 5 44.06 13.86
-12 3 6 237.54 31.87
-12 3 6 235.96 31.40
-12 4 -3 213.25 30.66
-12 4 -3 223.76 34.95
-12 4 -2 6.52 5.81
-12 4 -2 4.22 6.15
-12 4 -1 436.65 41.43
-12 4 -1 574.26 52.88
-12 4 0 165.74 27.65
-12 4 1 71.30 16.92
-12 4 1 65.93 16.91
-12 4 2 332.42 35.81
-12 4 3 27.75 11.33
-12 4 4 276.93 34.72
-12 4 5 27.69 12.37
-12 4 6 41.34 15.53
-12 4 6 51.19 15.78
-12 4 6 40.96 12.99
-12 5 -3 208.01 30.48
-12 5 -3 194.63 33.64
-12 5 -2 361.68 43.04
-12 5 -2 273.48 33.19
-12 5 -1 11.92 9.15
-12 5 0 380.27 42.40
-12 5 1 33.90 11.10
-12 5 1 20.35 10.51
-12 5 2 190.94 24.63
-12 5 2 150.38 23.92
-12 5 3 103.56 17.82
-12 5 4 -3.57 7.35
-12 6 -2 231.68 35.09
-12 6 -1 164.32 28.30
-12 6 -1 185.24 26.18
-12 6 0 40.72 14.36
-12 6 0 64.78 15.97
-12 6 1 145.19 24.32
-12 6 1 143.15 22.25
-12 6 2 15.59 9.28
-12 6 3 124.30 19.61
-12 7 -1 93.02 22.02
-12 7 -1 157.77 24.34
-12 7 0 11.14 9.38
-12 7 0 20.57 10.04
-12 7 1 108.12 20.62
-11 -7 5 6.99 8.82
-11 -7 5 9.81 7.53
-11 -7 6 397.95 41.84
-11 -7 6 318.53 37.68
-11 -7 6 393.37 39.57
-11 -7 7 107.64 22.97
-11 -7 7 85.80 19.75
-11 -7 7 83.60 18.97
-11 -6 3 195.68 29.31
-11 -6 4 86.79 18.90
-11 -6 4 36.71 13.10
-11 -6 5 493.02 45.56
-11 -6 5 480.01 44.94
-11 -6 5 436.79 41.59
-11 -6 6 76.86 18.97
-11 -6 6 70.93 17.24
-11 -6 6 55.58 15.51
-11 -6 7 348.20 38.86
-11 -6 7 304.33 34.29
-11 -6 7 286.53 33.67
-11 -6 8 14.49 11.19
-11 -6 8 14.45 9.41
-11 -6 8 -3.17 7.99
-11 -6 9 116.47 23.35
-11 -6 9 165.43 25.91
-11 -5 1 207.51 30.06
-11 -5 2 6.77 6.97
-11 -5 3 473.01 44.71
-11 -5 3 527.04 45.12
-11 -5 4 69.19 16.53
-11 -5 4 64.14 17.07
-11 -5 4 63.30 14.44
-11 -5 5 294.67 34.23
-11 -5 5 261.29 31.05
-11 -5 5 283.21 30.95
-11 -5 6 159.61 25.60
-11 -5 6 138.72 22.15
-11 -5 6 155.35 23.23
-11 -5 7 104.87 20.94
-11 -5 7 138.43 21.21
-11 -5 7 95.73 18.79
-11 -5 8 282.85 33.23
-11 -5 8 326.02 37.85
-11 -5 9 82.71 18.73
-11 -5 10 670.54 55.08
-11 -5 10 647.31 56.94
-11 -4 0 39.39 14.30
-11 -4 0 20.36 10.52
-11 -4 1 86.71 19.33
-11 -4 2 591.49 50.05
-11 -4 2 544.69 45.36
-11 -4 3 113.77 20.14
-11 -4 3 88.40 18.26
-11 -4 3 100.37 17.27
-11 -4 4 186.59 25.98
-11 -4 4 161.10 23.42
-11 -4 4 168.51 22.64
-11 -4 5 -3.07 6.32
-11 -4 5 -2.62 5.39
-11 -4 5 -7.63 7.40
-11 -4 6 216.48 29.29
-11 -4 6 197.32 24.68
-11 -4 6 168.57 24.87
-11 -4 7 424.51 42.15
-11 -4 7 363.82 34.42
-11 -4 7 466.93 41.26
-11 -4 8 348.64 36.25
-11 -4 9 429.95 43.38
-11 -4 9 534.79 48.81
-11 -4 10 118.17 23.36
-11 -3 -1 25.30 12.92
-11 -3 -1 43.95 15.42
-11 -3 -1 23.88 12.20
-11 -3 0 645.46 56.78
-11 -3 0 625.25 53.03
-11 -3 0 595.22 50.83
-11 -3 1 6.23 6.41
-11 -3 1 -2.64 6.64
-11 -3 2 130.07 21.53
-11 -3 2 141.48 21.99
-11 -3 3 39.38 12.38
-11 -3 3 40.32 13.35
-11 -3 3 55.27 12.96
-11 -3 4 52.50 13.95
-11 -3 4 82.70 16.27
-11 -3 4 72.97 15.11
-11 -3 5 555.47 46.98
-11 -3 5 522.93 41.45
-11 -3 5 498.87 41.54
-11 -3 6 -3.12 8.49
-11 -3 6 4.34 6.31
-11 -3 6 -2.63 8.13
-11 -3 7 793.68 56.54
-11 -3 7 764.32 59.14
-11 -3 8 14.57 9.02
-11 -3 8 29.73 11.29
-11 -3 9 299.17 33.65
-11 -3 9 277.58 34.82
-11 -3 10 344.47 37.19
-11 -3 10 307.30 36.70
-11 -2 -2 578.62 52.17
-11 -2 -2 540.10 53.03
-11 -2 -2 504.01 47.99
-11 -2 -1 134.44 24.90
-11 -2 -1 88.64 19.81
-11 -2 -1 82.26 19.27
-11 -2 0 240.30 29.94
-11 -2 0 233.04 30.21
-11 -2 0 223.66 27.25
-11 -2 1 257.60 29.31
-11 -2 1 227.11 28.97
-11 -2 1 222.36 31.02
-11 -2 1 255.69 29.00
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10 -1 3 320.63 34.58
10 -1 3 308.42 28.71
10 -1 4 94.17 19.10
10 -1 5 137.59 24.25
10 -1 5 199.19 27.56
10 0 -10 244.92 34.66
10 0 -10 360.36 39.37
10 0 -9 95.11 20.74
10 0 -9 49.87 15.46
10 0 -8 387.84 41.62
10 0 -8 435.73 41.93
10 0 -7 77.97 17.15
10 0 -7 94.42 19.46
10 0 -6 762.93 57.91
10 0 -6 782.51 51.78
10 0 -6 782.59 54.22
10 0 -5 8.57 7.21
10 0 -5 8.03 6.17
10 0 -5 23.87 8.87
10 0 -5 15.52 7.23
10 0 -4 289.88 30.50
10 0 -4 328.54 30.66
10 0 -4 255.49 27.30
10 0 -3 593.40 44.09
10 0 -3 580.92 44.73
10 0 -3 541.87 41.57
10 0 -3 584.27 43.67
10 0 -2 501.20 39.60
10 0 -2 515.52 40.54
10 0 -2 482.72 38.51
10 0 -2 527.14 41.30
10 0 -1 791.25 53.79
10 0 -1 814.27 51.62
10 0 -1 782.66 51.50
10 0 0 15.47 8.42
10 0 0 25.76 8.19
10 0 0 23.25 8.17
10 0 1 503.09 41.33
10 0 1 407.67 32.69
10 0 1 454.45 35.92
10 0 2 67.37 15.80
10 0 2 93.71 15.19
10 0 3 35.35 12.92
10 0 3 41.90 12.41
10 0 3 33.16 9.71
10 0 4 243.04 30.83
10 0 4 312.37 33.71
10 0 5 6.58 6.77
10 0 5 3.34 5.96
10 1 -10 434.15 44.66
10 1 -10 406.04 42.20
10 1 -9 25.99 11.65
10 1 -9 55.59 15.63
10 1 -8 344.51 37.79
10 1 -8 379.51 38.36
10 1 -7 55.23 14.51
10 1 -7 77.27 17.27
10 1 -6 55.16 14.11
10 1 -6 43.40 10.54
10 1 -5 876.04 57.69
10 1 -5 758.03 55.74
10 1 -5 871.10 53.91
10 1 -5 874.01 53.94
10 1 -4 17.19 8.02
10 1 -4 24.90 8.57
10 1 -4 19.85 7.56
10 1 -3 1722.20 88.67
10 1 -3 1657.15 85.02
10 1 -3 1804.21 89.57
10 1 -2 263.93 28.17
10 1 -2 265.59 27.32
10 1 -2 301.26 29.03
10 1 -1 401.26 35.32
10 1 -1 346.89 31.17
10 1 -1 388.79 33.11
10 1 0 155.35 21.67
10 1 0 139.83 18.51
10 1 0 132.13 18.41
10 1 1 6.04 5.08
10 1 2 484.40 42.63
10 1 2 499.76 37.54
10 1 3 110.60 20.45
10 1 3 92.16 15.86
10 1 4 160.15 25.21
10 2 -11 261.29 34.74
10 2 -11 328.33 38.86
10 2 -10 279.66 34.89
10 2 -10 308.96 36.42
10 2 -9 79.85 18.13
10 2 -9 50.09 15.52
10 2 -8 12.07 8.78
10 2 -8 -3.13 4.56
10 2 -7 430.47 39.82
10 2 -7 455.24 41.64
10 2 -6 484.96 37.02
10 2 -6 438.22 40.31
10 2 -5 698.05 46.62
10 2 -5 667.60 49.09
10 2 -5 645.28 49.11
10 2 -4 950.94 57.51
10 2 -4 914.60 58.69
10 2 -4 941.96 59.27
10 2 -3 265.49 27.52
10 2 -3 249.69 27.25
10 2 -3 258.93 27.60
10 2 -2 630.57 45.16
10 2 -2 559.36 41.93
10 2 -2 606.39 43.56
10 2 -1 115.00 18.70
10 2 -1 124.55 18.14
10 2 -1 161.64 20.20
10 2 0 278.22 29.74
10 2 0 223.31 24.57
10 2 0 245.89 24.99
10 2 1 292.11 28.07
10 2 2 141.40 22.40
10 2 2 107.90 16.86
10 2 3 288.92 33.34
10 2 3 280.87 27.74
10 3 -11 324.59 37.78
10 3 -11 332.37 38.58
10 3 -10 73.93 17.48
10 3 -10 76.45 18.91
10 3 -9 38.47 12.92
10 3 -9 97.40 19.23
10 3 -8 478.88 42.52
10 3 -8 424.39 40.90
10 3 -7 -5.67 7.15
10 3 -6 1220.55 65.78
10 3 -6 1127.33 70.13
10 3 -6 1147.12 70.52
10 3 -5 12.68 7.22
10 3 -5 9.99 7.72
10 3 -5 4.97 5.72
10 3 -4 602.75 42.95
10 3 -4 540.86 42.63
10 3 -4 555.62 42.67
10 3 -3 384.86 33.90
10 3 -3 372.53 33.61
10 3 -2 74.34 14.94
10 3 -2 48.03 11.63
10 3 -2 59.85 12.41
10 3 -1 705.17 50.21
10 3 -1 654.73 45.81
10 3 -1 682.74 45.74
10 3 0 2.66 6.12
10 3 0 2.12 5.76
10 3 0 1.92 4.83
10 3 1 532.04 40.31
10 3 2 8.93 9.20
10 3 2 17.07 7.93
10 3 3 59.97 16.07
10 3 3 68.78 13.81
10 4 -11 3.54 8.92
10 4 -11 13.93 10.14
10 4 -11 6.86 9.99
10 4 -10 387.92 40.66
10 4 -10 416.12 41.43
10 4 -10 287.92 35.28
10 4 -9 81.99 18.69
10 4 -9 96.63 19.17
10 4 -9 68.11 16.47
10 4 -8 570.15 47.34
10 4 -8 530.62 46.18
10 4 -7 328.23 33.99
10 4 -6 49.62 12.94
10 4 -6 67.70 14.72
10 4 -6 18.59 7.75
10 4 -5 244.64 27.72
10 4 -5 278.73 28.93
10 4 -5 224.47 25.05
10 4 -4 -2.34 5.91
10 4 -4 9.36 6.37
10 4 -3 684.59 48.27
10 4 -3 716.05 49.64
10 4 -2 175.56 22.64
10 4 -2 217.31 24.52
10 4 -2 220.33 26.16
10 4 -1 386.46 34.00
10 4 -1 385.19 32.61
10 4 -1 378.13 35.68
10 4 0 187.84 23.08
10 4 0 220.91 27.70
10 4 1 104.46 17.18
10 4 2 250.72 27.09
10 4 2 216.97 29.50
10 5 -11 527.19 50.71
10 5 -11 619.13 53.01
10 5 -10 41.70 15.22
10 5 -10 46.06 14.01
10 5 -10 19.23 12.83
10 5 -9 201.02 29.45
10 5 -9 256.94 30.86
10 5 -9 224.11 28.92
10 5 -8 5.83 6.00
10 5 -8 9.71 8.82
10 5 -8 -2.87 6.59
10 5 -7 326.26 36.26
10 5 -7 309.15 33.61
10 5 -7 408.58 36.80
10 5 -6 47.14 12.80
10 5 -6 51.62 13.16
10 5 -6 81.66 14.80
10 5 -5 22.40 9.25
10 5 -5 4.91 6.70
10 5 -5 20.39 8.74
10 5 -4 724.25 48.63
10 5 -4 610.57 45.87
10 5 -4 575.65 44.79
10 5 -3 215.10 25.22
10 5 -3 241.80 27.66
10 5 -2 838.03 55.00
10 5 -2 864.65 55.10
10 5 -2 910.32 60.19
10 5 -1 -4.22 6.52
10 5 -1 2.31 5.83
10 5 -1 2.82 6.48
10 5 0 109.21 18.21
10 5 0 143.05 22.50
10 5 1 260.79 28.65
10 5 1 283.62 33.70
10 6 -10 46.01 14.40
10 6 -10 28.50 12.75
10 6 -10 31.17 12.06
10 6 -9 436.61 44.62
10 6 -9 511.95 45.14
10 6 -9 487.21 44.12
10 6 -8 26.60 11.41
10 6 -8 45.31 13.41
10 6 -7 58.86 14.69
10 6 -7 90.14 18.65
10 6 -7 113.46 19.46
10 6 -6 750.22 55.16
10 6 -6 940.57 59.28
10 6 -6 817.22 53.82
10 6 -5 5.09 5.86
10 6 -5 -2.50 5.76
10 6 -5 7.25 6.58
10 6 -4 580.81 43.74
10 6 -4 450.93 39.95
10 6 -4 581.96 44.89
10 6 -3 231.54 26.35
10 6 -3 207.86 26.53
10 6 -2 15.93 8.13
10 6 -2 9.65 7.04
10 6 -2 28.56 11.01
10 6 -1 221.11 26.21
10 6 -1 217.31 28.59
10 7 -10 179.72 27.39
10 7 -10 153.86 27.30
10 7 -10 186.26 26.80
10 7 -9 66.17 16.71
10 7 -9 67.23 17.25
10 7 -9 82.42 17.57
10 7 -8 417.79 42.81
10 7 -8 425.93 39.84
10 7 -7 321.48 36.40
10 7 -7 261.82 31.01
10 7 -7 326.87 33.41
10 7 -6 150.61 24.49
10 7 -6 145.20 22.37
10 7 -6 170.93 23.63
10 7 -6 118.26 19.25
10 7 -5 209.39 26.20
10 7 -5 202.20 26.58
10 7 -5 258.26 28.77
10 7 -4 2.54 5.84
10 7 -4 2.56 5.26
10 7 -4 5.51 6.34
10 7 -3 240.72 27.47
10 7 -3 206.83 28.36
10 7 -2 104.49 18.27
10 7 -2 102.15 18.52
10 7 -2 89.36 19.58
10 8 -9 642.37 57.27
10 8 -9 762.77 56.09
10 8 -8 3.07 7.75
10 8 -8 -3.53 6.30
10 8 -8 2.85 6.56
10 8 -7 331.49 38.32
10 8 -7 361.14 36.44
10 8 -7 368.53 37.49
10 8 -6 23.05 11.26
10 8 -6 16.97 9.23
10 8 -6 24.42 10.84
10 8 -6 24.04 10.31
10 8 -5 70.71 16.86
10 8 -5 118.55 20.58
10 8 -5 101.96 18.79
10 8 -4 235.98 34.42
10 8 -4 245.44 30.80
10 8 -4 237.57 28.10
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11 -8 -1 431.27 44.14
11 -8 -1 381.68 46.15
11 -8 -1 384.28 43.89
11 -8 0 -3.69 8.50
11 -8 0 -4.44 6.46
11 -8 0 3.57 7.34
11 -8 1 390.37 41.55
11 -8 1 434.17 47.98
11 -8 1 335.90 38.89
11 -8 2 21.21 12.08
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11 -7 -3 447.05 50.18
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11 -7 -2 11.81 9.93
11 -7 -2 4.36 8.98
11 -7 -2 19.71 11.22
11 -7 -1 427.15 42.11
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11 -7 -1 364.70 42.42
11 -7 0 59.61 16.71
11 -7 0 74.54 19.67
11 -7 0 77.86 17.51
11 -7 1 -3.30 5.88
11 -7 1 8.01 8.24
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11 -7 2 432.93 45.88
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11 -6 -5 412.03 47.66
11 -6 -4 203.76 32.35
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11 -6 -3 414.29 45.36
11 -6 -2 238.82 34.55
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11 -6 -1 3.53 8.12
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11 -6 1 181.16 26.39
11 -6 1 179.38 25.65
11 -6 1 162.71 26.75
11 -6 2 108.55 20.04
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11 -6 2 140.77 26.44
11 -6 3 423.34 44.02
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11 -6 4 40.82 15.20
11 -5 -6 657.82 61.95
11 -5 -6 686.18 61.51
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11 -5 -4 624.73 56.50
11 -5 -3 52.28 15.93
11 -5 -3 42.44 14.94
11 -5 -2 144.49 24.85
11 -5 -2 153.87 26.11
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11 -5 0 10.79 9.09
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11 -5 2 11.13 8.12
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11 -5 2 18.76 11.60
11 -5 3 40.66 13.57
11 -5 3 34.47 13.71
11 -5 4 183.72 30.74
11 -5 5 32.10 13.74
11 -4 -7 86.81 21.64
11 -4 -7 95.21 21.44
11 -4 -6 199.05 32.10
11 -4 -6 205.47 31.41
11 -4 -5 90.53 21.13
11 -4 -4 85.94 19.80
11 -4 -4 77.02 19.44
11 -4 -3 819.06 63.92
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11 -4 -2 103.00 20.98
11 -4 -2 159.12 25.80
11 -4 -2 138.73 23.47
11 -4 -1 424.17 40.40
11 -4 -1 423.24 42.20
11 -4 -1 320.04 37.03
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11 -4 0 103.72 20.54
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11 -4 1 72.47 15.91
11 -4 1 76.79 17.60
11 -4 1 69.72 17.75
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11 -4 4 52.50 16.01
11 -4 5 15.46 10.54
11 -3 -8 73.64 20.58
11 -3 -7 161.85 28.40
11 -3 -7 124.15 24.24
11 -3 -6 11.80 9.93
11 -3 -6 17.87 10.41
11 -3 -5 233.07 31.80
11 -3 -4 871.27 64.61
11 -3 -4 789.08 61.02
11 -3 -4 771.25 57.75
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11 -3 -3 305.12 35.73
11 -3 -3 330.33 35.11
11 -3 -2 478.30 43.04
11 -3 -2 348.37 37.93
11 -3 -2 430.54 41.62
11 -3 -1 29.39 11.39
11 -3 -1 55.28 14.88
11 -3 -1 35.07 11.90
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11 -3 0 171.97 25.02
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11 -3 1 120.99 19.91
11 -3 1 174.91 26.30
11 -3 2 128.62 20.08
11 -3 3 83.84 18.90
11 -3 4 61.44 16.76
11 -2 -8 8.31 9.56
11 -2 -7 27.63 12.22
11 -2 -6 783.68 60.16
11 -2 -6 807.76 63.48
11 -2 -5 115.33 21.56
11 -2 -5 86.16 18.91
11 -2 -5 112.26 19.69
11 -2 -4 594.54 51.27
11 -2 -4 604.61 48.89
11 -2 -4 549.73 48.05
11 -2 -4 635.00 49.37
11 -2 -3 155.13 24.48
11 -2 -3 211.00 26.79
11 -2 -3 200.88 27.26
11 -2 -3 174.42 24.73
11 -2 -2 242.93 29.85
11 -2 -2 319.13 32.65
11 -2 -2 290.54 32.39
11 -2 -2 289.08 32.42
11 -2 -1 175.77 24.58
11 -2 -1 230.11 28.05
11 -2 -1 248.15 30.07
11 -2 0 34.29 11.54
11 -2 0 14.18 8.29
11 -2 0 30.62 11.82
11 -2 1 443.37 39.04
11 -2 1 489.81 44.73
11 -2 2 9.64 7.45
11 -2 3 304.48 30.31
11 -2 3 324.77 36.56
11 -2 4 52.70 15.86
11 -1 -9 4.15 7.41
11 -1 -8 443.56 47.63
11 -1 -8 503.16 47.16
11 -1 -7 101.03 21.29
11 -1 -7 73.51 17.43
11 -1 -6 203.79 29.43
11 -1 -6 181.70 26.10
11 -1 -5 515.15 46.67
11 -1 -5 447.90 41.94
11 -1 -5 410.47 39.78
11 -1 -5 456.40 40.21
11 -1 -4 106.41 19.31
11 -1 -4 110.70 19.29
11 -1 -4 108.45 19.08
11 -1 -3 335.58 34.99
11 -1 -3 266.36 30.56
11 -1 -3 320.50 33.37
11 -1 -3 292.68 32.01
11 -1 -2 41.24 12.21
11 -1 -2 33.37 11.14
11 -1 -2 40.28 12.10
11 -1 -2 22.45 9.20
11 -1 -1 300.35 31.86
11 -1 -1 327.71 32.38
11 -1 -1 338.52 33.66
11 -1 -1 357.39 35.98
11 -1 0 491.61 40.69
11 -1 0 505.84 39.19
11 -1 0 412.31 40.55
11 -1 1 273.48 29.14
11 -1 1 295.52 33.40
11 -1 2 377.64 34.06
11 -1 3 29.24 9.91
11 -1 3 73.47 17.24
11 -1 4 233.10 31.80
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11 0 -8 44.45 13.74
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11 0 -4 147.25 21.85
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11 1 -8 43.34 13.98
11 1 -7 85.37 18.54
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11 1 -5 11.39 9.27
11 1 -5 9.04 8.21
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11 1 -4 509.09 42.62
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11 1 -3 86.55 15.72
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11 1 0 14.49 7.91
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11 1 2 66.75 16.56
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11 2 -8 138.35 24.50
11 2 -7 22.89 10.13
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11 2 -5 553.59 46.80
11 2 -5 612.66 45.55
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11 2 -3 166.82 23.24
11 2 -3 211.52 25.76
11 2 -2 5.00 5.75
11 2 -2 -2.39 6.95
11 2 -2 2.67 5.50
11 2 -1 192.72 23.47
11 2 -1 172.67 22.95
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11 2 0 218.33 25.82
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11 2 1 99.45 17.65
11 2 2 478.01 39.43
11 2 2 511.63 47.02
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11 3 -10 351.90 40.10
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11 3 -8 3.36 4.90
11 3 -8 19.36 10.50
11 3 -7 653.75 53.78
11 3 -6 -2.98 5.31
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11 3 -5 558.31 46.16
11 3 -5 546.79 43.15
11 3 -4 70.71 15.23
11 3 -4 85.13 16.10
11 3 -3 43.74 12.48
11 3 -3 27.47 10.35
11 3 -3 36.44 11.73
11 3 -2 128.33 19.82
11 3 -2 146.05 21.22
11 3 -2 140.86 21.92
11 3 -1 12.15 9.02
11 3 -1 4.53 6.17
11 3 -1 5.69 7.17
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11 3 0 559.20 47.66
11 3 1 35.66 10.73
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11 4 -9 490.44 46.79
11 4 -8 256.14 33.00
11 4 -7 369.47 37.67
11 4 -7 345.22 36.65
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11 4 -6 204.27 27.28
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11 4 -5 -2.74 5.65
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11 4 -2 529.53 42.49
11 4 -2 628.19 48.74
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11 4 -1 100.30 18.77
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11 5 -9 80.27 18.73
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11 5 -7 90.45 18.43
11 5 -7 118.36 20.77
11 5 -6 181.87 24.99
11 5 -6 132.68 21.56
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11 5 -5 211.53 27.57
11 5 -5 216.51 27.24
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11 5 -4 45.36 12.71
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11 5 -3 478.24 40.21
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11 5 -2 14.55 9.35
11 5 -2 10.35 8.00
11 5 -2 14.69 8.01
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11 5 -1 269.35 32.22
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11 6 -9 162.36 26.03
11 6 -8 9.59 9.31
11 6 -8 6.31 7.26
11 6 -7 307.76 34.74
11 6 -7 324.72 35.01
11 6 -6 75.59 17.06
11 6 -6 60.93 16.22
11 6 -6 53.45 14.26
11 6 -5 391.48 38.85
11 6 -5 527.17 44.15
11 6 -5 502.39 42.26
11 6 -4 70.00 16.29
11 6 -4 68.33 16.29
11 6 -4 50.54 14.02
11 6 -3 155.63 22.76
11 6 -3 193.78 25.44
11 6 -3 165.49 25.56
11 7 -7 89.91 19.37
11 7 -7 84.79 17.88
11 7 -6 406.74 39.72
11 7 -6 393.04 39.18
11 7 -6 407.77 38.53
11 7 -5 22.92 10.63
11 7 -5 -2.84 7.17
12 -7 -1 99.41 22.29
12 -7 0 37.58 13.43
12 -7 0 22.31 13.03
12 -7 1 151.80 26.45
12 -6 -3 113.60 24.02
12 -6 -3 111.77 25.49
12 -6 -2 8.01 8.25
12 -6 -2 8.72 8.98
12 -6 -1 140.55 26.19
12 -6 -1 183.79 30.63
12 -6 0 32.32 12.88
12 -6 0 58.02 17.64
12 -6 1 138.70 23.98
12 -6 1 109.00 24.23
12 -6 2 278.56 36.87
12 -6 2 264.14 37.31
12 -5 -4 4.22 6.14
12 -5 -4 8.53 7.61
12 -5 -3 76.10 20.07
12 -5 -3 149.82 26.97
12 -5 -2 182.91 29.25
12 -5 -2 191.32 30.58
12 -5 -1 39.79 13.96
12 -5 -1 19.83 12.28
12 -5 0 397.73 42.57
12 -5 0 493.91 48.94
12 -5 0 430.20 46.54
12 -5 1 6.47 8.16
12 -5 1 -3.77 6.72
12 -5 1 -4.03 8.30
12 -5 2 369.95 41.75
12 -5 2 341.07 41.68
12 -5 3 201.17 30.26
12 -5 3 146.47 27.85
12 -4 -6 28.92 14.13
12 -4 -5 4.23 11.51
12 -4 -5 20.29 11.06
12 -4 -4 232.82 33.48
12 -4 -4 233.44 33.77
12 -4 -3 11.48 10.42
12 -4 -3 3.87 6.90
12 -4 -2 332.54 38.69
12 -4 -2 268.64 35.79
12 -4 -2 350.09 39.55
12 -4 -1 27.47 12.35
12 -4 -1 69.60 17.76
12 -4 -1 66.93 18.02
12 -4 0 96.85 19.38
12 -4 0 82.50 19.48
12 -4 0 131.91 24.46
12 -4 1 513.55 45.57
12 -4 1 481.70 47.52
12 -4 1 556.55 52.48
12 -4 2 -2.91 7.35
12 -4 2 -3.53 8.13
12 -4 2 -3.91 12.08
12 -4 3 261.54 36.24
12 -3 -6 233.70 34.83
12 -3 -6 245.25 34.21
12 -3 -5 63.81 18.25
12 -3 -4 65.18 17.33
12 -3 -4 58.82 16.63
12 -3 -4 66.91 17.00
12 -3 -3 398.44 42.63
12 -3 -3 392.06 43.00
12 -3 -3 432.26 43.43
12 -3 -2 44.43 14.20
12 -3 -2 62.81 16.57
12 -3 -2 73.29 17.71
12 -3 -1 293.45 34.31
12 -3 -1 305.77 36.01
12 -3 -1 233.17 32.23
12 -3 0 18.42 10.49
12 -3 0 16.77 9.77
12 -3 0 3.61 7.43
12 -3 1 38.03 12.85
12 -3 1 56.82 15.83
12 -3 1 36.83 13.21
12 -3 2 379.00 37.32
12 -3 3 46.53 16.04
12 -2 -7 80.63 21.12
12 -2 -6 12.13 9.31
12 -2 -5 693.54 56.54
12 -2 -5 626.07 52.35
12 -2 -4 18.14 10.60
12 -2 -4 27.21 12.16
12 -2 -4 41.77 13.67
12 -2 -3 133.73 23.60
12 -2 -3 109.30 21.52
12 -2 -3 183.10 26.48
12 -2 -2 32.46 11.61
12 -2 -2 25.78 11.04
12 -2 -2 26.55 11.87
12 -2 -1 64.56 15.64
12 -2 -1 50.71 14.74
12 -2 -1 77.20 18.72
12 -2 0 302.90 33.45
12 -2 0 382.45 38.70
12 -2 0 264.14 34.21
12 -2 1 33.78 12.00
12 -2 1 35.11 13.08
12 -2 2 428.33 38.96
12 -1 -8 93.82 22.99
12 -1 -8 78.56 19.46
12 -1 -7 179.06 29.30
12 -1 -7 164.96 27.49
12 -1 -6 277.59 34.75
12 -1 -6 276.04 36.09
12 -1 -5 147.18 24.73
12 -1 -5 201.20 26.86
12 -1 -4 133.90 23.03
12 -1 -4 165.43 27.05
12 -1 -4 144.46 23.66
12 -1 -4 181.19 26.39
12 -1 -3 2.96 6.81
12 -1 -3 3.27 5.82
12 -1 -3 15.24 8.30
12 -1 -3 -3.12 7.86
12 -1 -2 198.33 27.93
12 -1 -2 215.71 27.80
12 -1 -2 269.72 31.77
12 -1 -2 224.59 29.56
12 -1 -1 129.17 20.81
12 -1 -1 115.83 21.01
12 -1 -1 149.52 23.28
12 -1 -1 155.51 24.70
12 -1 0 270.92 31.11
12 -1 0 262.47 33.15
12 -1 1 377.35 37.14
12 -1 1 433.70 42.90
12 -1 2 15.87 9.04
12 0 -8 754.11 61.29
12 0 -8 659.59 60.41
12 0 -7 -3.87 7.96
12 0 -6 143.48 24.26
12 0 -6 136.28 24.73
12 0 -5 50.92 14.78
12 0 -5 69.20 16.38
12 0 -4 30.21 11.66
12 0 -4 42.79 13.14
12 0 -4 11.78 8.05
12 0 -3 501.04 44.59
12 0 -3 487.19 44.71
12 0 -3 484.59 43.10
12 0 -3 515.28 44.88
12 0 -2 46.37 12.94
12 0 -2 38.96 13.52
12 0 -2 42.28 13.05
12 0 -2 43.01 14.21
12 0 -1 538.00 43.53
12 0 -1 529.85 45.08
12 0 -1 537.49 47.64
12 0 0 10.99 8.00
12 0 0 6.61 9.00
12 0 1 138.12 21.56
12 0 1 101.96 21.09
12 0 2 481.80 41.47
12 0 2 538.01 50.35
12 1 -8 181.44 30.07
12 1 -8 151.45 25.78
12 1 -7 48.56 14.48
12 1 -6 10.58 8.13
12 1 -6 13.04 9.49
12 1 -5 389.78 39.50
12 1 -5 524.71 43.77
12 1 -4 47.74 14.44
12 1 -4 67.77 16.19
12 1 -4 83.40 17.14
12 1 -3 218.65 27.07
12 1 -3 169.28 25.71
12 1 -3 185.95 26.40
12 1 -2 253.73 29.49
12 1 -2 253.00 30.42
12 1 -2 267.25 31.69
12 1 -1 156.59 22.10
12 1 -1 113.92 20.16
12 1 -1 153.39 24.14
12 1 0 294.19 31.96
12 1 0 306.75 36.51
12 1 1 39.47 13.08
12 1 1 57.87 16.87
12 2 -9 274.94 36.72
12 2 -8 60.61 17.12
12 2 -7 101.42 20.68
12 2 -7 94.26 20.18
12 2 -6 268.78 32.60
12 2 -6 246.02 32.26
12 2 -5 35.74 12.56
12 2 -5 27.38 10.90
12 2 -5 33.23 12.14
12 2 -4 426.47 39.94
12 2 -4 413.76 40.39
12 2 -4 348.55 36.17
12 2 -3 11.77 8.56
12 2 -3 -2.76 6.36
12 2 -3 -2.93 9.04
12 2 -2 90.26 18.11
12 2 -2 152.78 22.06
12 2 -2 127.04 21.72
12 2 -1 129.00 21.37
12 2 -1 119.97 21.96
12 2 0 93.91 18.07
12 2 0 58.81 16.32
12 3 -8 372.32 41.58
12 3 -7 -3.33 7.65
12 3 -7 3.49 8.02
12 3 -6 432.94 41.70
12 3 -6 401.79 41.66
12 3 -6 400.23 37.75
12 3 -5 111.77 20.47
12 3 -5 97.95 19.57
12 3 -5 110.54 19.63
12 3 -4 5.74 6.61
12 3 -4 -2.84 7.72
12 3 -3 71.63 16.30
12 3 -3 89.87 18.14
12 3 -3 102.80 19.34
12 3 -2 -2.62 6.61
12 3 -2 2.79 5.75
12 3 -2 3.04 5.42
12 3 -1 443.15 40.57
12 3 -1 461.28 43.79
12 4 -8 225.12 31.43
12 4 -8 287.50 35.35
12 4 -7 131.88 23.98
12 4 -7 147.72 24.95
12 4 -6 3.14 7.22
12 4 -6 3.24 5.78
12 4 -6 10.74 7.82
12 4 -5 42.05 13.33
12 4 -5 105.61 20.10
12 4 -5 92.08 17.86
12 4 -4 132.29 21.98
12 4 -4 123.42 20.92
12 4 -3 93.59 18.01
12 4 -3 86.40 18.35
12 4 -3 129.06 21.89
12 4 -2 188.56 26.38
12 4 -2 234.02 30.43
12 5 -7 105.58 21.31
12 5 -7 134.44 23.55
12 5 -6 116.25 22.15
12 5 -6 138.90 23.47
12 5 -6 144.85 22.43
12 5 -5 3.02 6.22
12 5 -5 12.44 11.54
12 5 -5 17.07 9.71
12 5 -4 118.77 21.73
12 5 -4 139.11 22.19
13 -4 -3 185.56 30.53
13 -4 -3 239.02 35.76
13 -4 -2 163.97 27.73
13 -4 -2 152.33 28.25
13 -4 -2 139.88 25.87
13 -4 -1 267.43 35.23
13 -4 -1 284.05 37.76
13 -4 -1 272.60 37.20
13 -4 0 180.04 28.26
13 -4 0 188.37 30.98
13 -4 0 252.83 35.83
13 -3 -4 331.25 40.61
13 -3 -4 239.13 34.37
13 -3 -4 273.05 35.84
13 -3 -3 -3.92 6.99
13 -3 -3 11.34 11.00
13 -3 -2 374.53 42.14
13 -3 -2 439.05 46.01
13 -3 -2 456.86 46.75
13 -3 -1 21.22 10.31
13 -3 -1 18.73 11.58
13 -3 -1 15.65 10.67
13 -3 0 43.86 14.43
13 -3 0 66.55 18.34
13 -3 0 59.33 18.30
13 -2 -5 70.48 20.15
13 -2 -4 106.20 23.28
13 -2 -4 126.11 24.51
13 -2 -4 142.33 24.92
13 -2 -3 26.09 11.53
13 -2 -3 18.16 11.23
13 -2 -3 18.07 10.54
13 -2 -2 21.41 10.39
13 -2 -2 14.25 9.71
13 -2 -2 3.66 7.55
13 -2 -1 311.25 35.94
13 -2 -1 266.50 34.24
13 -2 -1 268.75 35.46
13 -2 0 3.24 8.83
13 -2 0 13.99 8.82
13 -2 0 7.61 9.60
13 -1 -6 16.77 11.42
13 -1 -6 10.99 9.24
13 -1 -5 71.05 18.85
13 -1 -5 119.01 22.69
13 -1 -5 84.20 18.90
13 -1 -4 -3.79 7.79
13 -1 -4 10.02 8.42
13 -1 -4 3.41 6.08
13 -1 -3 136.74 23.31
13 -1 -3 154.59 26.46
13 -1 -3 185.81 28.12
13 -1 -3 172.66 26.43
13 -1 -2 93.36 18.72
13 -1 -2 119.69 22.58
13 -1 -2 116.48 21.99
13 -1 -2 127.08 23.29
13 -1 -1 118.21 22.39
13 -1 -1 136.05 24.35
13 -1 -1 165.97 27.43
13 -1 0 78.90 18.57
13 0 -6 20.01 12.40
13 0 -6 42.99 13.33
13 0 -5 51.33 15.44
13 0 -5 48.66 14.27
13 0 -4 105.18 21.74
13 0 -4 111.04 21.02
13 0 -4 99.10 20.98
13 0 -3 -3.45 8.70
13 0 -3 3.11 7.15
13 0 -3 -3.35 5.97
13 0 -2 480.84 45.99
13 0 -2 463.73 43.04
13 0 -2 490.91 46.61
13 0 -1 19.17 10.41
13 0 -1 15.78 10.79
13 0 -1 10.56 9.60
13 1 -6 73.63 20.46
13 1 -6 63.10 17.07
13 1 -5 34.50 12.55
13 1 -5 30.16 12.48
13 1 -4 383.86 39.14
13 1 -4 313.49 35.97
13 1 -4 291.83 36.44
13 1 -3 238.27 32.34
13 1 -3 327.17 35.40
13 1 -3 304.78 35.81
13 1 -2 30.81 12.82
13 1 -2 58.08 15.31
13 1 -2 81.12 17.72
13 2 -6 52.69 16.95
13 2 -6 38.03 13.86
13 2 -5 408.00 40.86
13 2 -5 450.98 43.83
13 2 -4 15.99 10.41
13 2 -4 -3.42 9.31
13 2 -4 15.72 9.15
13 2 -3 167.74 26.47
13 2 -3 165.56 25.31
13 2 -3 202.03 28.50
0 0 0 0.00 0.00
TITL 99727 in P1
REM P1 (#1 in standard setting)
CELL 0.71073 10.140423 10.295765 10.330609 116.8180 103.4885 93.9968
ZERR 2.00 0.000190 0.000189 0.000186 0.0018 0.0016 0.0015
LATT -1
SFAC C H N Cl Rh
UNIT 38.00 50.00 6.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 67623
_shelx_res_file
;
TITL 99727_a.res in P-1
99727.res
created by SHELXL-2018/3 at 13:21:21 on 11-Feb-2025
REM Old TITL 99727 in P1
REM SHELXT solution in P-1: R1 0.076, Rweak 0.012, Alpha 0.044
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N2 Cl Rh
CELL 0.71073 10.1404 10.2958 10.3306 116.818 103.489 93.997
ZERR 2 0.0002 0.0002 0.0002 0.002 0.002 0.002
LATT 1
SFAC C H Cl N Rh
UNIT 38 50 2 6 2
EQIV $1 1-X,1-Y,-Z
SIMU 0.003 0.006 2 C14 > C15* C18 > C19*
DFIX 1.54 0.01 C15 C14 C14* C15* C18 C19 C19* C18*
L.S. 4 0 0
PLAN 4
SIZE 0.5 0.34 0.23
TEMP -173.15(10)
CONF
HTAB C2 Cl1_$1
BOND
list 4
WPDB -2
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.035800 1.975200
FVAR 0.74659 0.63185
RH1 5 0.275517 0.665934 0.292662 11.00000 0.01295 0.01225 =
0.01177 0.00407 0.00308 0.00009
CL1 3 0.253329 0.404126 0.136610 11.00000 0.03269 0.00643 =
0.01825 -0.00048 0.01578 0.00139
N1 4 0.591898 0.721800 0.370646 11.00000 0.01459 0.01921 =
0.01838 0.00942 0.00516 0.00465
N2 4 0.701442 0.740950 0.318431 11.00000 0.01595 0.02224 =
0.02704 0.01171 0.00972 0.00505
N3 4 0.499690 0.703284 0.155293 11.00000 0.01823 0.01593 =
0.01659 0.00792 0.00762 0.00543
C1 1 0.467048 0.698299 0.274328 11.00000 0.01719 0.01173 =
0.01576 0.00595 0.00575 0.00424
C2 1 0.641035 0.730389 0.187655 11.00000 0.01970 0.01815 =
0.02547 0.01008 0.01102 0.00538
AFIX 43
H2 2 0.688723 0.740200 0.122556 11.00000 -1.20000
AFIX 0
C3 1 0.620688 0.697838 0.502502 11.00000 0.02246 0.03588 =
0.01810 0.01546 0.00278 0.00736
AFIX 23
H3A 2 0.537674 0.701727 0.537995 11.00000 -1.20000
H3B 2 0.697305 0.777285 0.586192 11.00000 -1.20000
AFIX 0
C4 1 0.660281 0.547489 0.460402 11.00000 0.05782 0.06077 =
0.04904 0.04450 0.02956 0.03989
AFIX 137
H4A 2 0.583654 0.469047 0.378617 11.00000 -1.50000
H4B 2 0.679873 0.532091 0.549390 11.00000 -1.50000
H4C 2 0.742862 0.544324 0.426036 11.00000 -1.50000
AFIX 0
C5 1 0.401125 0.665487 0.008878 11.00000 0.02589 0.01641 =
0.01405 0.00681 0.00603 0.00537
AFIX 23
H5A 2 0.330815 0.577181 -0.021708 11.00000 -1.20000
H5B 2 0.451310 0.637606 -0.068294 11.00000 -1.20000
AFIX 0
C6 1 0.327496 0.787400 0.007289 11.00000 0.02038 0.01823 =
0.01339 0.00856 0.00780 0.00458
C7 1 0.189089 0.749674 -0.078103 11.00000 0.02119 0.02227 =
0.01917 0.00824 0.00531 0.00029
AFIX 43
H7 2 0.141512 0.649021 -0.129910 11.00000 -1.20000
AFIX 0
C8 1 0.119902 0.858413 -0.088114 11.00000 0.01920 0.03710 =
0.02335 0.01525 0.00549 0.00896
AFIX 43
H8 2 0.025642 0.831520 -0.147425 11.00000 -1.20000
AFIX 0
C9 1 0.187634 1.005123 -0.012258 11.00000 0.03214 0.02921 =
0.02744 0.01795 0.01413 0.01765
AFIX 43
H9 2 0.140024 1.079229 -0.018807 11.00000 -1.20000
AFIX 0
C10 1 0.325638 1.044085 0.073698 11.00000 0.03137 0.01831 =
0.02343 0.01181 0.01186 0.00776
AFIX 43
H10 2 0.372497 1.145028 0.126042 11.00000 -1.20000
AFIX 0
C11 1 0.395547 0.935407 0.083336 11.00000 0.02041 0.01812 =
0.01703 0.00809 0.00590 0.00199
AFIX 43
H11 2 0.490020 0.962496 0.142054 11.00000 -1.20000
AFIX 0
C12 1 0.271309 0.894069 0.373855 11.00000 0.01628 0.01303 =
0.01839 0.00346 0.00620 0.00259
PART 1
AFIX 13
H12 2 0.341722 0.951878 0.355949 21.00000 -1.20000
AFIX 13
PART 2
H12A 2 0.350314 0.944188 0.359239 -21.00000 -1.20000
AFIX 0
PART 0
C13 1 0.319301 0.866846 0.497161 11.00000 0.02131 0.01437 =
0.01535 0.00027 0.00345 -0.00246
PART 1
AFIX 13
H13 2 0.421300 0.905069 0.546067 21.00000 -1.20000
AFIX 13
PART 2
H13A 2 0.418707 0.908997 0.558770 -21.00000 -1.20000
AFIX 0
PART 1
C14 1 0.250938 0.850019 0.601413 21.00000 0.01834 0.01868 =
0.01831 0.00480 0.00761 0.00437
AFIX 23
H14A 2 0.247315 0.949556 0.680132 21.00000 -1.20000
H14B 2 0.306440 0.802184 0.653096 21.00000 -1.20000
AFIX 0
PART 2
C14* 1 0.207178 0.874158 0.588848 -21.00000 0.01843 0.02006 =
0.01796 0.00415 0.00958 0.00344
AFIX 23
H14C 2 0.256923 0.910057 0.697132 -21.00000 -1.20000
H14D 2 0.149372 0.946201 0.583349 -21.00000 -1.20000
AFIX 0
PART 1
C15 1 0.102094 0.755621 0.517549 21.00000 0.01855 0.02061 =
0.01964 0.00536 0.00903 0.00298
AFIX 23
H15A 2 0.073741 0.715589 0.580074 21.00000 -1.20000
H15B 2 0.037709 0.820011 0.505153 21.00000 -1.20000
AFIX 0
PART 2
C15* 1 0.112965 0.721614 0.523780 -21.00000 0.01804 0.01889 =
0.01947 0.00546 0.00934 0.00330
AFIX 23
H15C 2 0.154703 0.670123 0.579203 -21.00000 -1.20000
H15D 2 0.022140 0.736906 0.541601 -21.00000 -1.20000
AFIX 0
PART 0
C16 1 0.090830 0.625934 0.360357 11.00000 0.01324 0.02105 =
0.01897 0.00820 0.00545 -0.00196
PART 2
AFIX 13
H16A 2 0.064600 0.518789 0.331145 -21.00000 -1.20000
AFIX 13
PART 1
H16 2 0.061778 0.523484 0.343927 21.00000 -1.20000
AFIX 0
PART 0
C17 1 0.049495 0.647439 0.236051 11.00000 0.01085 0.03652 =
0.02429 0.01630 -0.00085 -0.00794
PART 2
AFIX 13
H17A 2 -0.008579 0.560589 0.138352 -21.00000 -1.20000
AFIX 13
PART 1
H17 2 0.000262 0.552259 0.141993 21.00000 -1.20000
AFIX 0
C18 1 0.016610 0.774018 0.220468 21.00000 0.01411 0.02773 =
0.02600 0.01311 0.00908 0.00909
AFIX 23
H18A 2 -0.076189 0.786817 0.233287 21.00000 -1.20000
H18B 2 0.012217 0.754635 0.116418 21.00000 -1.20000
AFIX 0
PART 2
C18* 1 0.010726 0.814976 0.278148 -21.00000 0.01500 0.02473 =
0.02675 0.01272 0.00941 0.01026
AFIX 23
H18C 2 -0.065240 0.806315 0.192892 -21.00000 -1.20000
H18D 2 -0.021354 0.852070 0.369642 -21.00000 -1.20000
AFIX 0
PART 1
C19 1 0.121737 0.919209 0.335535 21.00000 0.01689 0.02522 =
0.02753 0.01301 0.01042 0.01009
AFIX 23
H19A 2 0.094780 0.965922 0.430144 21.00000 -1.20000
H19B 2 0.118846 0.988764 0.293483 21.00000 -1.20000
AFIX 0
PART 2
C19* 1 0.138554 0.925759 0.307354 -21.00000 0.01609 0.02512 =
0.02621 0.01214 0.01125 0.00936
AFIX 23
H19C 2 0.139711 0.922242 0.210271 -21.00000 -1.20000
H19D 2 0.130999 1.027518 0.377395 -21.00000 -1.20000
AFIX 0
HKLF 4
REM 99727_a.res in P-1
REM wR2 = 0.0812, GooF = S = 1.038, Restrained GooF = 1.030 for all data
REM R1 = 0.0307 for 4281 Fo > 4sig(Fo) and 0.0329 for all 4565 data
REM 255 parameters refined using 76 restraints
END
WGHT 0.0358 1.9752
REM Highest difference peak 1.523, deepest hole -0.815, 1-sigma level 0.104
Q1 1 0.2528 0.7180 0.2408 11.00000 0.05 0.47
Q2 1 0.3564 0.9838 0.0796 11.00000 0.05 0.44
Q3 1 0.1015 0.6937 0.4420 11.00000 0.05 0.38
Q4 1 0.2441 0.7387 0.3520 11.00000 0.05 0.37
;
_shelx_res_checksum 2403
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 0.27552(2) 0.66593(2) 0.29266(2) 0.01327(7) Uani d 1 . .
Cl Cl1 0.25333(7) 0.40413(6) 0.13661(7) 0.02028(14) Uani d 1 . .
N N1 0.5919(2) 0.7218(3) 0.3706(3) 0.0171(4) Uani d 1 . .
N N2 0.7014(2) 0.7409(3) 0.3184(3) 0.0211(5) Uani d 1 . .
N N3 0.4997(2) 0.7033(2) 0.1553(2) 0.0163(4) Uani d 1 . .
C C1 0.4670(3) 0.6983(3) 0.2743(3) 0.0149(5) Uani d 1 . .
C C2 0.6410(3) 0.7304(3) 0.1877(3) 0.0204(5) Uani d 1 . .
H H2 0.688723 0.740200 0.122556 0.024 Uiso calc 1 . .
C C3 0.6207(3) 0.6978(4) 0.5025(3) 0.0250(6) Uani d 1 . .
H H3A 0.537674 0.701727 0.537995 0.030 Uiso calc 1 . .
H H3B 0.697305 0.777285 0.586192 0.030 Uiso calc 1 . .
C C4 0.6603(4) 0.5475(5) 0.4604(5) 0.0444(10) Uani d 1 . .
H H4A 0.583654 0.469047 0.378617 0.067 Uiso calc 1 . .
H H4B 0.679873 0.532091 0.549390 0.067 Uiso calc 1 . .
H H4C 0.742862 0.544324 0.426036 0.067 Uiso calc 1 . .
C C5 0.4011(3) 0.6655(3) 0.0089(3) 0.0189(5) Uani d 1 . .
H H5A 0.330815 0.577181 -0.021708 0.023 Uiso calc 1 . .
H H5B 0.451310 0.637606 -0.068294 0.023 Uiso calc 1 . .
C C6 0.3275(3) 0.7874(3) 0.0073(3) 0.0164(5) Uani d 1 . .
C C7 0.1891(3) 0.7497(3) -0.0781(3) 0.0219(5) Uani d 1 . .
H H7 0.141512 0.649021 -0.129910 0.026 Uiso calc 1 . .
C C8 0.1199(3) 0.8584(4) -0.0881(3) 0.0263(6) Uani d 1 . .
H H8 0.025642 0.831520 -0.147425 0.032 Uiso calc 1 . .
C C9 0.1876(3) 1.0051(3) -0.0123(3) 0.0262(6) Uani d 1 . .
H H9 0.140024 1.079229 -0.018807 0.031 Uiso calc 1 . .
C C10 0.3256(3) 1.0441(3) 0.0737(3) 0.0228(6) Uani d 1 . .
H H10 0.372497 1.145028 0.126042 0.027 Uiso calc 1 . .
C C11 0.3955(3) 0.9354(3) 0.0833(3) 0.0187(5) Uani d 1 . .
H H11 0.490020 0.962496 0.142054 0.022 Uiso calc 1 . .
C C12 0.2713(3) 0.8941(3) 0.3739(3) 0.0174(5) Uani d 1 . .
H H12 0.341722 0.951878 0.355949 0.021 Uiso calc 0.632(9) A 1
H H12A 0.350314 0.944188 0.359239 0.021 Uiso calc 0.368(9) A 2
C C13 0.3193(3) 0.8668(3) 0.4972(3) 0.0205(5) Uani d 1 . .
H H13 0.421300 0.905069 0.546067 0.025 Uiso calc 0.632(9) A 1
H H13A 0.418707 0.908997 0.558770 0.025 Uiso calc 0.368(9) A 2
C C14 0.2509(6) 0.8500(6) 0.6014(6) 0.0197(10) Uani d 0.632(9) A 1
H H14A 0.247315 0.949556 0.680132 0.024 Uiso calc 0.632(9) A 1
H H14B 0.306440 0.802184 0.653096 0.024 Uiso calc 0.632(9) A 1
C C14* 0.2072(11) 0.8742(9) 0.5888(11) 0.0201(14) Uani d 0.368(9) A 2
H H14C 0.256923 0.910057 0.697132 0.024 Uiso calc 0.368(9) A 2
H H14D 0.149372 0.946201 0.583349 0.024 Uiso calc 0.368(9) A 2
C C15 0.1021(7) 0.7556(7) 0.5175(9) 0.0208(12) Uani d 0.632(9) A 1
H H15A 0.073741 0.715589 0.580074 0.025 Uiso calc 0.632(9) A 1
H H15B 0.037709 0.820011 0.505153 0.025 Uiso calc 0.632(9) A 1
C C15* 0.1130(13) 0.7216(10) 0.5238(17) 0.0196(15) Uani d 0.368(9) A 2
H H15C 0.154703 0.670123 0.579203 0.024 Uiso calc 0.368(9) A 2
H H15D 0.022140 0.736906 0.541601 0.024 Uiso calc 0.368(9) A 2
C C16 0.0908(3) 0.6259(3) 0.3604(3) 0.0185(5) Uani d 1 . .
H H16A 0.064600 0.518789 0.331145 0.022 Uiso calc 0.368(9) A 2
H H16 0.061778 0.523484 0.343927 0.022 Uiso calc 0.632(9) A 1
C C17 0.0495(3) 0.6474(4) 0.2361(3) 0.0251(6) Uani d 1 . .
H H17A -0.008579 0.560589 0.138352 0.030 Uiso calc 0.368(9) A 2
H H17 0.000262 0.552259 0.141993 0.030 Uiso calc 0.632(9) A 1
C C18 0.0166(5) 0.7740(6) 0.2205(7) 0.0217(10) Uani d 0.632(9) A 1
H H18A -0.076189 0.786817 0.233287 0.026 Uiso calc 0.632(9) A 1
H H18B 0.012217 0.754635 0.116418 0.026 Uiso calc 0.632(9) A 1
C C18* 0.0107(8) 0.8150(11) 0.2781(13) 0.0211(13) Uani d 0.368(9) A 2
H H18C -0.065240 0.806315 0.192892 0.025 Uiso calc 0.368(9) A 2
H H18D -0.021354 0.852070 0.369642 0.025 Uiso calc 0.368(9) A 2
C C19 0.1217(7) 0.9192(8) 0.3355(8) 0.0220(11) Uani d 0.632(9) A 1
H H19A 0.094780 0.965922 0.430144 0.026 Uiso calc 0.632(9) A 1
H H19B 0.118846 0.988764 0.293483 0.026 Uiso calc 0.632(9) A 1
C C19* 0.1386(12) 0.9258(15) 0.3074(15) 0.0213(15) Uani d 0.368(9) A 2
H H19C 0.139711 0.922242 0.210271 0.026 Uiso calc 0.368(9) A 2
H H19D 0.130999 1.027518 0.377395 0.026 Uiso calc 0.368(9) A 2
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 0.01295(10) 0.01225(10) 0.01177(10) 0.00009(7) 0.00308(7) 0.00407(8)
Cl1 0.0327(3) 0.0064(2) 0.0182(3) 0.0014(2) 0.0158(3) -0.0005(2)
N1 0.0146(10) 0.0192(11) 0.0184(11) 0.0047(8) 0.0052(8) 0.0094(9)
N2 0.0160(10) 0.0222(11) 0.0270(12) 0.0051(9) 0.0097(9) 0.0117(10)
N3 0.0182(10) 0.0159(10) 0.0166(10) 0.0054(8) 0.0076(8) 0.0079(9)
C1 0.0172(11) 0.0117(11) 0.0158(11) 0.0042(9) 0.0057(9) 0.0060(9)
C2 0.0197(12) 0.0182(12) 0.0255(14) 0.0054(10) 0.0110(11) 0.0101(11)
C3 0.0225(13) 0.0359(16) 0.0181(13) 0.0074(12) 0.0028(11) 0.0155(12)
C4 0.058(2) 0.061(2) 0.049(2) 0.040(2) 0.0296(19) 0.045(2)
C5 0.0259(13) 0.0164(12) 0.0140(12) 0.0054(10) 0.0060(10) 0.0068(10)
C6 0.0204(12) 0.0182(12) 0.0134(11) 0.0046(10) 0.0078(10) 0.0086(10)
C7 0.0212(13) 0.0223(13) 0.0192(13) 0.0003(10) 0.0053(10) 0.0082(11)
C8 0.0192(13) 0.0371(17) 0.0233(14) 0.0090(12) 0.0055(11) 0.0152(13)
C9 0.0321(15) 0.0292(15) 0.0274(15) 0.0177(12) 0.0141(12) 0.0179(13)
C10 0.0314(15) 0.0183(13) 0.0234(14) 0.0078(11) 0.0119(12) 0.0118(11)
C11 0.0204(12) 0.0181(12) 0.0170(12) 0.0020(10) 0.0059(10) 0.0081(10)
C12 0.0163(12) 0.0130(11) 0.0184(12) 0.0026(9) 0.0062(10) 0.0035(10)
C13 0.0213(13) 0.0144(12) 0.0153(12) -0.0025(10) 0.0034(10) 0.0003(10)
C14 0.0183(19) 0.0187(18) 0.0183(15) 0.0044(16) 0.0076(16) 0.0048(14)
C14* 0.018(2) 0.020(2) 0.0180(18) 0.003(2) 0.010(2) 0.0041(19)
C15 0.0186(17) 0.021(2) 0.0196(16) 0.0030(18) 0.0090(14) 0.0054(18)
C15* 0.018(2) 0.019(2) 0.0195(19) 0.003(2) 0.0093(17) 0.005(2)
C16 0.0132(11) 0.0210(13) 0.0190(12) -0.0020(10) 0.0054(10) 0.0082(11)
C17 0.0108(11) 0.0365(16) 0.0243(14) -0.0079(11) -0.0009(10) 0.0163(13)
C18 0.0141(14) 0.0277(19) 0.026(2) 0.0091(14) 0.0091(16) 0.0131(16)
C18* 0.0150(18) 0.025(2) 0.027(3) 0.0103(18) 0.009(2) 0.0127(19)
C19 0.0169(17) 0.0252(17) 0.028(3) 0.0101(14) 0.0104(16) 0.0130(17)
C19* 0.016(2) 0.025(2) 0.026(3) 0.0094(18) 0.011(2) 0.012(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'
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
N1 C1 N3 . . 102.7(2) y
C1 Rh1 Cl1 . . 89.14(7) y
C1 Rh1 C12 . . 91.12(10) ?
C1 Rh1 C13 . . 92.94(10) ?
C1 Rh1 C16 . . 166.45(10) ?
C1 Rh1 C17 . . 157.29(11) ?
C12 Rh1 Cl1 . . 164.69(8) ?
C12 Rh1 C16 . . 92.53(10) ?
C12 Rh1 C17 . . 81.74(11) ?
C13 Rh1 Cl1 . . 156.20(8) ?
C13 Rh1 C12 . . 39.05(11) ?
C13 Rh1 C16 . . 81.79(10) ?
C13 Rh1 C17 . . 94.87(11) ?
C16 Rh1 Cl1 . . 90.76(7) ?
C17 Rh1 Cl1 . . 92.22(9) ?
C17 Rh1 C16 . . 36.25(10) ?
N2 N1 C3 . . 117.8(2) ?
C1 N1 N2 . . 113.9(2) ?
C1 N1 C3 . . 126.8(2) ?
C2 N2 N1 . . 103.2(2) ?
C1 N3 C2 . . 108.6(2) ?
C1 N3 C5 . . 125.8(2) ?
C2 N3 C5 . . 125.1(2) ?
N1 C1 Rh1 . . 130.73(19) ?
N3 C1 Rh1 . . 126.53(19) ?
N2 C2 N3 . . 111.5(2) ?
N2 C2 H2 . . 124.3 ?
N3 C2 H2 . . 124.3 ?
N1 C3 H3A . . 109.7 ?
N1 C3 H3B . . 109.7 ?
N1 C3 C4 . . 109.8(3) ?
H3A C3 H3B . . 108.2 ?
C4 C3 H3A . . 109.7 ?
C4 C3 H3B . . 109.7 ?
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 . . 108.5 ?
N3 C5 H5B . . 108.5 ?
N3 C5 C6 . . 115.0(2) ?
H5A C5 H5B . . 107.5 ?
C6 C5 H5A . . 108.5 ?
C6 C5 H5B . . 108.5 ?
C7 C6 C5 . . 118.9(2) ?
C11 C6 C5 . . 121.9(2) ?
C11 C6 C7 . . 119.1(3) ?
C6 C7 H7 . . 119.8 ?
C6 C7 C8 . . 120.4(3) ?
C8 C7 H7 . . 119.8 ?
C7 C8 H8 . . 119.9 ?
C9 C8 C7 . . 120.3(3) ?
C9 C8 H8 . . 119.9 ?
C8 C9 H9 . . 120.1 ?
C8 C9 C10 . . 119.8(3) ?
C10 C9 H9 . . 120.1 ?
C9 C10 H10 . . 119.9 ?
C9 C10 C11 . . 120.1(3) ?
C11 C10 H10 . . 119.9 ?
C6 C11 C10 . . 120.3(3) ?
C6 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
Rh1 C12 H12 . . 116.0 ?
Rh1 C12 H12A . . 110.1 ?
C13 C12 Rh1 . . 70.06(15) ?
C13 C12 H12 . . 116.0 ?
C13 C12 H12A . . 110.1 ?
C13 C12 C19 . . 119.0(3) ?
C13 C12 C19* . . 133.8(5) ?
C19 C12 Rh1 . . 111.6(3) ?
C19 C12 H12 . . 116.0 ?
C19* C12 Rh1 . . 114.9(5) ?
C19* C12 H12A . . 110.1 ?
Rh1 C13 H13 . . 111.5 ?
Rh1 C13 H13A . . 117.2 ?
C12 C13 Rh1 . . 70.88(15) ?
C12 C13 H13 . . 111.5 ?
C12 C13 H13A . . 117.2 ?
C12 C13 C14 . . 132.2(3) ?
C12 C13 C14* . . 113.5(5) ?
C14 C13 Rh1 . . 110.9(2) ?
C14 C13 H13 . . 111.5 ?
C14* C13 Rh1 . . 112.7(3) ?
C14* C13 H13A . . 117.2 ?
C13 C14 H14A . . 109.2 ?
C13 C14 H14B . . 109.2 ?
C13 C14 C15 . . 112.1(6) ?
H14A C14 H14B . . 107.9 ?
C15 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
C13 C14* H14C . . 109.2 ?
C13 C14* H14D . . 109.2 ?
H14C C14* H14D . . 107.9 ?
C15* C14* C13 . . 112.0(9) ?
C15* C14* H14C . . 109.2 ?
C15* C14* H14D . . 109.2 ?
C14 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
C16 C15 C14 . . 112.2(6) ?
C16 C15 H15A . . 109.2 ?
C16 C15 H15B . . 109.2 ?
C14* C15* H15C . . 108.9 ?
C14* C15* H15D . . 108.9 ?
H15C C15* H15D . . 107.7 ?
C16 C15* C14* . . 113.4(11) ?
C16 C15* H15C . . 108.9 ?
C16 C15* H15D . . 108.9 ?
Rh1 C16 H16A . . 110.9 ?
Rh1 C16 H16 . . 116.7 ?
C15 C16 Rh1 . . 109.1(3) ?
C15 C16 H16 . . 116.7 ?
C15* C16 Rh1 . . 111.4(5) ?
C15* C16 H16A . . 110.9 ?
C17 C16 Rh1 . . 71.12(15) ?
C17 C16 C15 . . 118.1(4) ?
C17 C16 C15* . . 133.2(5) ?
C17 C16 H16A . . 110.9 ?
C17 C16 H16 . . 116.7 ?
Rh1 C17 H17A . . 117.5 ?
Rh1 C17 H17 . . 111.5 ?
C16 C17 Rh1 . . 72.63(15) ?
C16 C17 H17A . . 117.5 ?
C16 C17 H17 . . 111.5 ?
C16 C17 C18 . . 132.5(4) ?
C16 C17 C18* . . 113.6(4) ?
C18 C17 Rh1 . . 108.7(2) ?
C18 C17 H17 . . 111.5 ?
C18* C17 Rh1 . . 109.9(3) ?
C18* C17 H17A . . 117.5 ?
C17 C18 H18A . . 108.9 ?
C17 C18 H18B . . 108.9 ?
C17 C18 C19 . . 113.5(5) ?
H18A C18 H18B . . 107.7 ?
C19 C18 H18A . . 108.9 ?
C19 C18 H18B . . 108.9 ?
C17 C18* H18C . . 109.6 ?
C17 C18* H18D . . 109.6 ?
H18C C18* H18D . . 108.1 ?
C19* C18* C17 . . 110.4(8) ?
C19* C18* H18C . . 109.6 ?
C19* C18* H18D . . 109.6 ?
C12 C19 H19A . . 109.1 ?
C12 C19 H19B . . 109.1 ?
C18 C19 C12 . . 112.6(6) ?
C18 C19 H19A . . 109.1 ?
C18 C19 H19B . . 109.1 ?
H19A C19 H19B . . 107.8 ?
C12 C19* C18* . . 112.8(10) ?
C12 C19* H19C . . 109.0 ?
C12 C19* H19D . . 109.0 ?
C18* C19* H19C . . 109.0 ?
C18* C19* H19D . . 109.0 ?
H19C C19* H19D . . 107.8 ?
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
N1 N2 . 1.382(3) ?
N1 C1 . 1.343(3) y
N1 C3 . 1.459(4) ?
N2 C2 . 1.298(4) ?
N3 C1 . 1.367(3) y
N3 C2 . 1.371(3) ?
N3 C5 . 1.465(3) ?
Rh1 Cl1 . 2.3960(6) y
Rh1 C1 . 2.014(3) ?
Rh1 C12 . 2.116(3) ?
Rh1 C13 . 2.105(3) ?
Rh1 C16 . 2.220(2) ?
Rh1 C17 . 2.201(3) ?
C2 H2 . 0.9500 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.519(5) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.509(4) ?
C6 C7 . 1.391(4) ?
C6 C11 . 1.391(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.392(4) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.380(4) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.389(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.394(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 1.0000 ?
C12 H12A . 1.0000 ?
C12 C13 . 1.411(4) ?
C12 C19 . 1.546(8) ?
C12 C19* . 1.491(15) ?
C13 H13 . 1.0000 ?
C13 H13A . 1.0000 ?
C13 C14 . 1.473(6) ?
C13 C14* . 1.627(10) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.549(6) ?
C14* H14C . 0.9900 ?
C14* H14D . 0.9900 ?
C14* C15* . 1.539(9) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.539(8) ?
C15* H15C . 0.9900 ?
C15* H15D . 0.9900 ?
C15* C16 . 1.471(15) ?
C16 H16A . 1.0000 ?
C16 H16 . 1.0000 ?
C16 C17 . 1.376(4) ?
C17 H17A . 1.0000 ?
C17 H17 . 1.0000 ?
C17 C18 . 1.435(6) ?
C17 C18* . 1.678(10) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C19 . 1.539(6) ?
C18* H18C . 0.9900 ?
C18* H18D . 0.9900 ?
C18* C19* . 1.540(8) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19* H19C . 0.9900 ?
C19* H19D . 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_665 0.95 2.64 3.461(3) 145 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 C12 C13 C14 . . . . -101.2(4) ?
Rh1 C12 C13 C14* . . . . -107.1(3) ?
Rh1 C12 C19 C18 . . . . -12.2(6) ?
Rh1 C12 C19* C18* . . . . 36.1(11) ?
Rh1 C13 C14 C15 . . . . -40.9(6) ?
Rh1 C13 C14* C15* . . . . 12.1(11) ?
Rh1 C16 C17 C18 . . . . -99.7(4) ?
Rh1 C16 C17 C18* . . . . -104.7(3) ?
Rh1 C17 C18 C19 . . . . -37.7(6) ?
Rh1 C17 C18* C19* . . . . 13.6(10) ?
N1 N2 C2 N3 . . . . -1.0(3) ?
N2 N1 C1 Rh1 . . . . -179.34(18) ?
N2 N1 C1 N3 . . . . -0.2(3) ?
N2 N1 C3 C4 . . . . -68.3(3) ?
N3 C5 C6 C7 . . . . -142.6(2) ?
N3 C5 C6 C11 . . . . 40.2(3) ?
C1 N1 N2 C2 . . . . 0.7(3) ?
C1 N1 C3 C4 . . . . 97.3(3) ?
C1 N3 C2 N2 . . . . 1.0(3) ?
C1 N3 C5 C6 . . . . 81.8(3) ?
C2 N3 C1 Rh1 . . . . 178.78(18) ?
C2 N3 C1 N1 . . . . -0.5(3) ?
C2 N3 C5 C6 . . . . -107.3(3) ?
C3 N1 N2 C2 . . . . 168.1(2) ?
C3 N1 C1 Rh1 . . . . 14.6(4) ?
C3 N1 C1 N3 . . . . -166.2(3) ?
C5 N3 C1 Rh1 . . . . -9.1(4) ?
C5 N3 C1 N1 . . . . 171.7(2) ?
C5 N3 C2 N2 . . . . -171.2(2) ?
C5 C6 C7 C8 . . . . -176.9(2) ?
C5 C6 C11 C10 . . . . 177.1(2) ?
C6 C7 C8 C9 . . . . -0.6(4) ?
C7 C6 C11 C10 . . . . -0.1(4) ?
C7 C8 C9 C10 . . . . 0.4(4) ?
C8 C9 C10 C11 . . . . 0.0(4) ?
C9 C10 C11 C6 . . . . -0.2(4) ?
C11 C6 C7 C8 . . . . 0.4(4) ?
C12 C13 C14 C15 . . . . 41.8(7) ?
C12 C13 C14* C15* . . . . 90.2(10) ?
C13 C12 C19 C18 . . . . -90.6(6) ?
C13 C12 C19* C18* . . . . -49.5(13) ?
C13 C14 C15 C16 . . . . 37.7(8) ?
C13 C14* C15* C16 . . . . -29.5(14) ?
C14 C15 C16 Rh1 . . . . -16.1(7) ?
C14 C15 C16 C17 . . . . -94.4(6) ?
C14* C15* C16 Rh1 . . . . 32.5(12) ?
C14* C15* C16 C17 . . . . -51.3(13) ?
C15 C16 C17 Rh1 . . . . 102.1(3) ?
C15 C16 C17 C18 . . . . 2.4(5) ?
C15* C16 C17 Rh1 . . . . 102.0(7) ?
C15* C16 C17 C18* . . . . -2.6(8) ?
C16 C17 C18 C19 . . . . 45.5(7) ?
C16 C17 C18* C19* . . . . 92.7(9) ?
C17 C18 C19 C12 . . . . 34.1(8) ?
C17 C18* C19* C12 . . . . -31.3(13) ?
C19 C12 C13 Rh1 . . . . 104.3(3) ?
C19 C12 C13 C14 . . . . 3.1(6) ?
C19* C12 C13 Rh1 . . . . 105.9(7) ?
C19* C12 C13 C14* . . . . -1.2(8) ?