#------------------------------------------------------------------------------
#$Date: 2021-08-14 05:14:20 +0300 (Sat, 14 Aug 2021) $
#$Revision: 268078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564362.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_1564362
loop_
_publ_author_name
'Rushlow, Joshua'
'Astashkin, Andrei V.'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
(Chlorido/bromido)[(1,2,5,6-\h)-cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)rhodium(I)
;
_journal_coeditor_code WM4151
_journal_issue 8
_journal_name_full IUCrData
_journal_page_first x210811
_journal_paper_doi 10.1107/S2414314621008117
_journal_volume 6
_journal_year 2021
_chemical_formula_iupac '[Rh (Br0.154 Cl0.846) (C6 H11 N3) (C8 H12)]'
_chemical_formula_moiety 'C14 H23 Br0.154 Cl0.846 N3 Rh'
_chemical_formula_sum 'C14 H23 Br0.16 Cl0.84 N3 Rh'
_chemical_formula_weight 378.60
_chemical_name_systematic
;
(Chlorido/bromido)[(1,2,5,6-\h)-cycloocta-1,5-diene](4-isopropyl-1-methyl-\
1,2,4-triazol-5-ylidene)rhodium(I)
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.4146(13)
_cell_length_b 11.9706(17)
_cell_length_c 13.702(2)
_cell_measurement_reflns_used 3850
_cell_measurement_temperature 100
_cell_measurement_theta_max 25.48
_cell_measurement_theta_min 2.62
_cell_volume 1544.2(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
SAINT (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0565
_diffrn_reflns_av_unetI/netI 0.0390
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 16824
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.694
_diffrn_reflns_theta_min 2.259
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.644
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6635
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_density_diffrn 1.628
_exptl_crystal_description plate
_exptl_crystal_F_000 771
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.648
_refine_diff_density_min -0.421
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.05(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.034
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 177
_refine_ls_number_reflns 3254
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.034
_refine_ls_R_factor_all 0.0316
_refine_ls_R_factor_gt 0.0265
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0558
_refine_ls_wR_factor_ref 0.0574
_reflns_number_gt 3015
_reflns_number_total 3254
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4151sup1.cif
_cod_data_source_block I
_cod_database_code 1564362
_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 0.791
_shelx_estimated_absorpt_t_max 0.952
_shelx_hkl_file
;
-1 0 0 1.90 2.80
-2 0 0 16.60 5.80
-3 0 0 0.50 6.80
-3 0 0 2.40 6.80
-4 0 0 1344.97 36.90
-4 0 0 1279.97 36.10
-5 0 0 18.00 8.20
-5 0 0 -7.00 8.00
-5 0 0 6.30 7.90
-6 0 0 1.90 8.50
-6 0 0 10.60 9.30
-6 0 0 1.00 8.30
-7 0 0 -2.60 5.90
-7 0 0 -0.30 9.10
-7 0 0 0.30 9.60
-7 0 0 -3.60 9.60
-8 0 0 334.77 23.80
-8 0 0 336.17 24.20
-8 0 0 299.97 25.10
-9 0 0 4.60 12.50
-9 0 0 19.30 13.60
-9 0 0 7.70 12.40
-10 0 0 304.57 27.70
-10 0 0 345.87 31.50
-10 0 0 362.66 29.50
-11 0 0 -22.30 14.70
-11 0 0 26.40 18.50
-11 0 0 -11.60 15.10
0 1 0 -12.70 2.40
0 -1 0 -15.00 0.50
1 -1 0 2942.41 62.99
-1 -1 0 3048.20 63.29
-1 -1 0 2888.61 63.79
-1 1 0 2844.82 63.59
1 1 0 2948.91 63.39
-2 -1 0 255.97 12.00
-2 1 0 259.57 12.00
-3 1 0 88.89 9.20
-3 1 0 81.59 9.20
-3 -1 0 80.29 9.40
-3 -1 0 94.09 9.90
-4 1 0 114.49 11.60
-4 -1 0 127.09 12.10
-4 1 0 130.59 11.60
-4 -1 0 120.49 11.40
-5 1 0 1709.53 46.70
-5 1 0 1642.44 43.80
-5 -1 0 1738.73 47.50
-5 1 0 1707.43 47.20
-5 -1 0 1742.33 47.50
-5 1 0 1712.83 48.80
-5 -1 0 1749.43 49.40
-6 1 0 121.19 13.80
-6 1 0 110.29 14.40
-6 1 0 97.29 10.50
-6 -1 0 122.39 14.80
-6 -1 0 113.69 13.40
-6 -1 0 94.89 13.00
-6 1 0 127.59 14.70
-7 1 0 31.90 8.40
-7 -1 0 30.80 10.90
-7 1 0 39.00 11.80
-7 1 0 37.00 11.20
-7 1 0 49.80 12.30
-7 -1 0 17.40 10.40
-7 -1 0 37.30 11.40
-8 -1 0 -1.20 11.50
-8 -1 0 -11.90 9.90
-8 1 0 2.30 11.00
-8 1 0 1.20 7.70
-8 1 0 -9.40 10.60
-8 -1 0 6.20 11.30
-8 1 0 9.30 11.00
-9 1 0 655.83 34.10
-9 -1 0 713.53 34.70
-9 -1 0 655.03 34.00
-9 -1 0 749.92 38.30
-9 1 0 692.93 37.60
-9 1 0 697.83 34.40
-10 -1 0 35.90 15.70
-10 1 0 16.50 13.80
-10 -1 0 31.80 17.30
-10 1 0 13.90 14.60
-10 1 0 30.30 17.90
-10 -1 0 23.40 15.40
-11 1 0 30.40 18.90
-11 -1 0 69.59 19.20
-11 -1 0 26.70 16.70
-11 1 0 45.00 17.80
-11 1 0 25.30 16.50
-11 -1 0 32.30 18.40
0 2 0 9999.00 212.98
1 2 0 953.80 24.90
-1 -2 0 965.50 24.70
-1 -2 0 933.51 23.70
-1 2 0 956.30 24.40
1 -2 0 977.10 24.60
2 2 0 13.40 6.10
-2 -2 0 12.70 5.20
-2 -2 0 12.40 6.20
2 -2 0 0.90 5.00
-3 2 0 6.20 6.50
3 2 0 1.00 5.50
-3 2 0 -2.60 6.90
-3 -2 0 4.80 6.70
-3 -2 0 2.90 7.00
-4 -2 0 1064.69 31.40
-4 2 0 1007.00 32.40
-4 2 0 952.60 30.30
-4 -2 0 1010.30 30.70
-4 2 0 989.30 30.00
-4 2 0 1039.80 30.30
-4 -2 0 990.70 35.60
-5 -2 0 8.50 8.20
-5 -2 0 16.30 8.70
-5 -2 0 26.80 9.30
-5 2 0 6.80 8.10
-5 2 0 6.50 8.70
-5 2 0 16.10 8.10
-5 2 0 12.50 7.30
-6 2 0 113.89 13.30
-6 -2 0 121.99 13.90
-6 -2 0 126.99 14.80
-6 2 0 98.79 13.90
-6 2 0 100.89 11.60
-6 2 0 129.49 14.40
-6 -2 0 117.59 14.50
-7 2 0 16.80 10.80
-7 2 0 -1.40 9.40
-7 -2 0 18.00 10.70
-7 2 0 19.30 8.70
-7 -2 0 16.80 10.90
-7 2 0 8.90 10.40
-7 -2 0 23.00 11.30
-8 2 0 259.17 21.60
-8 -2 0 217.48 20.60
-8 -2 0 235.78 22.60
-8 2 0 215.38 20.30
-8 -2 0 208.58 21.00
-8 2 0 199.98 21.50
-8 2 0 217.48 18.10
-9 2 0 8.20 10.50
-9 -2 0 21.30 13.10
-9 2 0 -1.80 12.80
-9 2 0 -15.00 11.30
-9 -2 0 -1.50 12.00
-9 -2 0 6.80 13.40
-9 2 0 -1.90 12.30
-10 2 0 384.36 29.80
-10 -2 0 412.16 34.00
-10 2 0 426.36 34.10
-10 2 0 357.36 30.10
-10 -2 0 406.76 30.50
-11 -2 0 59.39 20.70
-11 2 0 45.20 20.20
-11 -2 0 11.30 15.30
-11 2 0 23.10 15.00
-11 2 0 52.19 18.50
0 3 0 -3.00 7.60
1 -3 0 2598.84 61.09
1 3 0 2668.73 61.79
-1 3 0 2581.14 60.89
-1 -3 0 2683.73 61.39
2 3 0 784.82 23.70
-2 3 0 749.62 24.80
2 -3 0 783.42 22.90
-2 -3 0 759.92 22.70
-2 3 0 823.42 24.70
-2 -3 0 813.82 23.40
3 3 0 690.63 21.40
-3 -3 0 664.23 22.40
-3 -3 0 675.33 19.40
-3 3 0 656.93 23.30
-3 3 0 702.03 22.00
3 -3 0 667.93 20.10
-4 3 0 374.56 17.40
-4 3 0 371.06 18.10
-4 3 0 394.56 20.30
4 3 0 365.56 15.10
-4 3 0 343.67 17.20
-4 -3 0 369.36 18.00
-4 -3 0 368.66 20.60
5 3 0 1085.19 29.30
-5 3 0 1060.29 33.30
-5 3 0 1001.60 33.30
-5 -3 0 1113.19 34.30
-5 3 0 1057.69 33.60
-5 3 0 1038.80 36.20
-5 -3 0 1048.10 36.40
-6 3 0 584.74 24.60
-6 -3 0 545.75 25.50
-6 -3 0 555.84 27.30
-6 3 0 574.64 28.10
-6 3 0 564.14 25.10
-6 3 0 589.34 24.50
-7 3 0 189.48 17.40
-7 3 0 183.18 16.60
-7 -3 0 168.38 18.20
-7 -3 0 183.28 19.80
-7 3 0 183.18 18.40
-7 3 0 164.38 19.00
-8 3 0 15.20 12.80
-8 -3 0 -5.60 11.50
-8 3 0 14.20 10.10
-8 -3 0 32.30 13.80
-8 3 0 8.50 12.00
-8 3 0 13.60 11.60
-9 3 0 640.74 33.60
-9 3 0 640.44 37.80
-9 -3 0 656.73 34.10
-9 3 0 573.54 29.10
-9 3 0 670.83 33.60
-9 -3 0 644.14 37.10
-10 3 0 152.18 23.70
-10 3 0 130.09 20.10
-10 -3 0 169.18 24.60
-10 3 0 131.49 20.50
-10 -3 0 179.28 23.10
-11 -3 0 23.60 19.00
-11 3 0 57.39 21.20
-11 3 0 58.49 18.20
-11 -3 0 46.00 17.80
0 4 0 2257.27 55.49
-1 -4 0 394.26 17.00
1 4 0 399.66 18.10
-1 4 0 404.86 17.70
1 -4 0 447.16 17.70
-1 4 0 429.36 18.60
-2 4 0 34.00 9.20
-2 4 0 39.30 8.00
-2 -4 0 53.99 8.50
-2 -4 0 51.69 7.80
2 -4 0 48.30 8.40
2 4 0 55.79 9.50
3 4 0 10.70 7.30
-3 -4 0 10.20 6.70
-3 4 0 2.70 6.00
3 -4 0 6.60 6.20
-3 -4 0 -4.50 5.40
-3 4 0 2.30 8.00
-3 -4 0 15.70 8.10
-3 4 0 -11.70 6.80
-4 -4 0 2365.46 59.29
-4 4 0 2287.97 62.49
4 -4 0 2317.57 55.99
-4 -4 0 2324.77 62.49
-4 4 0 2339.97 58.19
-4 4 0 2330.97 61.09
4 4 0 2324.77 57.59
-5 4 0 197.88 16.10
-5 -4 0 202.68 16.30
5 -4 0 192.18 11.90
-5 4 0 211.98 18.80
5 4 0 193.68 13.70
-5 -4 0 195.28 18.40
-5 4 0 179.08 14.80
-6 4 0 258.97 20.90
-6 -4 0 261.47 19.10
-6 -4 0 247.78 21.00
-6 4 0 280.47 18.60
-6 4 0 247.38 19.10
6 4 0 267.37 15.50
-7 4 0 138.69 16.70
-7 -4 0 130.49 18.60
-7 -4 0 116.89 15.90
7 4 0 136.29 12.90
-7 4 0 144.69 15.90
-7 4 0 145.39 19.10
-8 4 0 203.68 20.00
-8 -4 0 177.68 21.40
-8 4 0 219.08 23.60
-8 -4 0 183.78 20.50
8 4 0 187.98 15.00
-8 4 0 187.38 19.30
-9 4 0 12.70 13.20
-9 -4 0 24.00 14.10
-9 4 0 -9.20 13.60
-9 4 0 -1.80 11.30
-9 -4 0 10.90 16.10
-10 -4 0 77.59 19.00
-10 4 0 73.29 20.40
-10 4 0 62.19 15.70
-10 4 0 78.59 18.30
-10 -4 0 97.19 21.70
-11 4 0 160.18 22.90
-11 -4 0 119.89 26.00
-11 -4 0 151.88 24.20
-11 4 0 141.69 26.20
0 5 0 5.00 6.90
0 5 0 7.80 8.00
1 -5 0 1436.86 39.30
-1 5 0 1417.46 40.50
1 5 0 1416.86 40.80
-1 5 0 1413.06 39.80
1 5 0 1445.46 38.50
-1 -5 0 1420.06 39.50
2 -5 0 39.10 8.30
-2 -5 0 44.90 10.10
-2 -5 0 41.50 8.50
2 5 0 49.70 10.00
-2 -5 0 42.50 7.50
-2 5 0 40.20 8.70
-2 5 0 57.19 10.30
3 5 0 679.23 24.60
-3 5 0 664.23 26.40
3 -5 0 643.94 23.90
-3 5 0 651.13 22.60
-3 -5 0 665.53 22.70
-3 -5 0 649.04 26.60
-4 -5 0 28.00 8.50
-4 -5 0 32.80 6.60
-4 5 0 29.40 9.90
-4 5 0 29.80 9.60
-4 5 0 26.80 7.80
4 5 0 30.20 8.70
-4 -5 0 42.90 10.80
-5 5 0 840.32 29.70
-5 5 0 847.82 32.70
-5 5 0 847.12 34.20
-5 -5 0 887.91 34.90
5 5 0 870.51 29.50
-5 -5 0 866.91 30.90
-6 5 0 686.33 33.20
-6 5 0 697.63 28.10
-6 -5 0 628.64 32.80
-6 -5 0 662.83 28.60
6 5 0 729.43 26.70
-6 5 0 668.13 30.00
7 5 0 8.00 8.80
-7 5 0 23.30 10.80
-7 5 0 27.40 11.60
-7 5 0 32.10 13.50
-7 -5 0 6.30 10.70
-7 -5 0 10.60 12.20
-8 5 0 2.20 11.10
8 5 0 0.00 9.00
-8 -5 0 5.70 13.50
-8 5 0 2.20 11.20
-8 5 0 -6.40 12.40
-8 -5 0 17.50 12.90
-9 5 0 336.87 26.80
-9 5 0 387.26 28.40
-9 5 0 380.36 33.70
-9 -5 0 362.06 32.90
-9 -5 0 343.17 29.50
-10 5 0 124.49 20.80
-10 -5 0 125.39 21.20
-10 5 0 133.49 21.40
-10 5 0 122.99 23.60
-10 -5 0 94.49 23.40
-11 -5 0 -3.20 18.10
-11 -5 0 -17.10 14.70
-11 5 0 9.60 15.90
-11 5 0 -10.60 17.50
0 6 0 974.30 32.50
0 6 0 986.40 31.80
1 6 0 192.58 15.80
-1 6 0 177.48 15.60
1 6 0 180.48 13.20
-1 6 0 182.98 15.30
-2 -6 0 150.18 11.60
-2 6 0 162.58 14.10
2 6 0 156.68 12.00
-2 6 0 181.08 15.20
2 6 0 166.38 15.30
-3 -6 0 363.66 21.50
-3 6 0 355.86 21.00
3 6 0 381.86 20.40
-3 -6 0 384.46 19.90
-3 6 0 336.97 17.20
-3 -6 0 374.06 17.10
3 6 0 364.76 15.60
-4 -6 0 1465.25 47.20
4 6 0 1489.15 43.70
-4 -6 0 1446.16 40.00
-4 6 0 1463.35 41.50
-4 6 0 1369.46 45.30
-4 -6 0 1448.96 41.80
-5 6 0 47.90 9.90
-5 -6 0 43.70 12.90
-5 -6 0 58.79 10.90
-5 6 0 59.39 13.00
-5 6 0 46.50 13.30
5 6 0 52.49 11.40
-6 -6 0 494.35 30.10
6 6 0 489.55 23.80
-6 -6 0 447.96 24.60
-6 6 0 421.26 26.10
-6 6 0 514.65 29.50
-6 6 0 448.46 23.90
-7 6 0 365.26 25.90
-7 -6 0 356.86 29.20
7 6 0 359.46 21.60
-7 -6 0 352.76 24.60
-7 6 0 362.46 23.70
-7 6 0 414.26 30.30
-8 -6 0 677.23 38.80
-8 6 0 653.73 32.40
-8 -6 0 648.24 33.60
-8 6 0 604.54 33.60
8 6 0 662.93 28.60
-8 6 0 669.33 39.00
-9 6 0 5.50 12.30
-9 6 0 -2.50 13.40
-9 -6 0 -6.80 14.80
-9 -6 0 12.30 15.10
-9 6 0 3.30 16.20
-10 6 0 -7.00 16.80
-10 6 0 -29.30 12.00
-10 6 0 8.20 14.90
-10 -6 0 -30.30 16.60
-10 -6 0 -14.40 14.50
0 7 0 -4.30 6.90
0 7 0 -5.30 8.30
1 7 0 243.48 18.10
-1 -7 0 284.77 14.90
1 7 0 238.08 15.90
-1 7 0 251.37 18.00
-1 7 0 274.57 18.50
-2 -7 0 409.16 17.00
-2 7 0 358.56 19.90
2 7 0 353.36 20.90
2 7 0 410.56 19.10
-2 7 0 390.56 22.20
-3 -7 0 623.24 23.50
3 7 0 647.04 23.20
-3 7 0 662.33 28.90
-3 -7 0 666.13 30.30
3 7 0 647.94 27.60
4 7 0 36.00 10.90
-4 -7 0 40.90 9.10
-4 7 0 31.30 9.00
-4 7 0 28.40 11.10
-4 -7 0 28.90 11.10
5 7 0 455.75 24.10
-5 -7 0 422.16 19.00
-5 7 0 457.75 26.90
-5 7 0 418.06 22.10
-5 -7 0 424.16 22.70
-5 -7 0 454.95 28.20
-6 7 0 297.67 20.70
-6 7 0 318.67 25.20
-6 7 0 307.07 26.50
-6 -7 0 286.07 21.10
6 7 0 280.97 21.00
-6 -7 0 263.57 25.10
-7 -7 0 41.90 17.00
-7 -7 0 39.00 13.40
7 7 0 40.00 12.60
-7 7 0 34.70 15.50
-7 7 0 43.40 15.10
-7 7 0 43.90 12.90
-8 -7 0 46.80 17.80
-8 7 0 104.09 21.80
-8 7 0 67.39 17.90
-8 -7 0 47.20 15.20
-8 7 0 40.30 13.60
8 7 0 51.69 13.20
-9 7 0 234.98 27.10
-9 7 0 242.68 24.30
-9 7 0 214.08 28.50
-9 -7 0 148.69 25.10
-9 -7 0 188.28 24.00
-10 7 0 109.19 24.50
-10 7 0 130.59 23.40
-10 -7 0 139.09 27.00
-10 7 0 152.08 22.30
-10 -7 0 136.89 23.80
0 8 0 192.48 17.60
0 8 0 205.68 18.50
-1 -8 0 255.47 15.30
-1 8 0 245.48 18.90
-1 8 0 257.57 18.50
1 8 0 254.27 17.20
1 8 0 244.18 19.30
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8 -9 -7 161.98 25.70
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-8 -9 7 177.38 24.90
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0 10 -7 364.06 27.10
-1 -10 -7 130.29 21.90
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1 10 -7 144.79 20.10
1 10 -7 129.99 18.20
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-1 10 -7 125.39 19.40
1 -10 -7 142.69 20.60
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4 10 -7 214.08 23.40
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4 -10 -7 237.08 26.40
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7 -10 -7 29.30 18.10
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1 11 -7 210.78 23.00
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1 -11 -7 204.18 24.00
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2 -11 -7 303.57 29.20
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3 11 -7 50.09 14.50
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3 -11 -7 44.80 17.00
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4 -11 -7 94.29 20.70
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5 11 -7 253.57 27.30
-5 -11 -7 252.67 24.90
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-5 -11 -7 318.77 26.90
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5 -11 -7 270.07 30.00
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6 11 -7 83.49 19.80
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1 12 -7 77.99 17.30
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1 12 -7 37.80 16.30
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1 -12 -7 61.09 17.90
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2 12 -7 21.50 14.50
2 -12 -7 8.20 15.90
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3 -12 -7 56.19 18.80
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4 -12 -7 342.97 33.90
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5 -12 -7 17.10 17.50
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1 -13 -7 267.77 28.60
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3 -13 -7 85.29 21.00
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1 1 -8 819.72 28.40
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1 -1 -8 803.22 30.30
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5 -1 -8 656.13 26.80
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2 5 -16 37.50 18.00
-2 -5 -16 58.79 22.40
-2 -5 -16 52.09 20.80
2 5 -16 85.29 21.90
2 5 -16 31.00 17.60
2 -5 -16 34.20 21.30
-2 5 -16 34.30 20.60
-2 5 -16 39.20 18.80
-2 5 -16 46.80 18.30
2 -5 -16 30.10 19.90
0 0 -17 -5.80 15.60
0 0 -17 -33.10 16.10
1 0 -17 3.10 15.90
-1 0 -17 35.10 18.10
-1 0 -17 58.49 21.70
1 0 -17 24.40 19.30
-2 0 -17 73.99 19.90
-2 0 -17 104.29 23.90
2 0 -17 92.69 23.40
2 0 -17 90.49 20.60
0 -1 -17 21.50 19.10
0 -1 -17 32.80 19.50
0 1 -17 29.60 18.10
0 1 -17 50.99 20.60
-1 -1 -17 193.18 28.40
1 1 -17 177.98 25.70
-1 1 17 240.48 24.60
-1 -1 -17 211.68 28.30
1 1 -17 196.48 27.40
1 -1 -17 197.78 27.50
-1 1 -17 223.58 29.40
1 -1 -17 208.68 28.00
-1 1 -17 164.28 24.60
-2 -1 -17 76.39 20.20
2 1 -17 91.99 21.80
2 1 -17 80.99 20.70
-2 -1 -17 56.79 22.00
2 -1 -17 131.09 24.80
-2 1 -17 64.09 22.00
-2 1 -17 83.89 21.50
-2 1 -17 84.29 21.00
2 -1 -17 90.29 22.60
0 2 -17 41.10 17.30
0 -2 -17 73.29 21.80
0 -2 -17 -11.60 16.40
0 2 -17 27.40 19.20
0 2 -17 49.00 19.00
1 2 -17 22.50 17.20
1 2 -17 8.90 15.50
1 2 -17 15.30 17.80
-1 -2 -17 45.10 20.20
-1 -2 -17 40.80 18.80
-1 2 17 16.40 15.90
-1 2 -17 16.00 18.90
-1 2 -17 30.90 18.30
-1 2 -17 20.70 16.90
1 -2 -17 58.79 20.80
1 -2 -17 4.00 17.40
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 45023
_shelx_res_file
;
mo_jr02_1_0m.res created by SHELXL-2014/7
TITL mo_jr02_1_0m_a.res in P2(1)2(1)2(1)
REM Old TITL mo_JR02_1_0m in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.055, Rweak 0.025, Alpha 0.012, Orientation as input
REM Flack x = 0.248 ( 0.028 ) from Parsons' quotients
REM Formula found by SHELXT: C16 N Cl Rh
CELL 0.71073 9.4146 11.9706 13.7022 90 90 90
ZERR 4 0.0013 0.0017 0.002 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Br Cl N Rh
UNIT 56 92 0.62 3.38 12 4
EADP Cl1 Br1
EXYZ Cl1 Br1
L.S. 15
PLAN 5
SIZE 0.03 0.12 0.15
TEMP -173.15
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM
REM
REM
WGHT 0.027100 0.176000
BASF 0.04981
FVAR 0.36986 0.84592
RH1 6 0.364608 0.484732 0.258975 11.00000 0.01309 0.01269 =
0.01558 -0.00176 0.00034 0.00094
PART 1
CL1 4 0.557436 0.426927 0.152358 21.00000 0.02090 0.02540 =
0.02359 -0.00429 0.00482 0.00183
PART 0
N3 5 0.588446 0.513906 0.418239 11.00000 0.01492 0.01337 =
0.01914 -0.00202 -0.00090 -0.00014
N1 5 0.500067 0.351135 0.423269 11.00000 0.01479 0.01375 =
0.02133 -0.00091 -0.00191 0.00239
N2 5 0.600886 0.352734 0.497393 11.00000 0.01393 0.01979 =
0.02120 0.00001 -0.00090 0.00209
C1 1 0.490970 0.447817 0.373295 11.00000 0.01292 0.01323 =
0.02124 -0.00350 0.00333 0.00362
C7 1 0.235155 0.592328 0.344450 11.00000 0.01533 0.02229 =
0.01416 -0.00341 0.00241 0.00345
AFIX 13
H7 2 0.284226 0.622284 0.403649 11.00000 -1.20000
AFIX 0
C14 1 0.188154 0.480672 0.355096 11.00000 0.01399 0.01398 =
0.01763 0.00217 0.00453 0.00364
AFIX 13
H14 2 0.210042 0.447469 0.420354 11.00000 -1.20000
AFIX 0
C11 1 0.190512 0.475628 0.147658 11.00000 0.02125 0.02809 =
0.01519 -0.00379 -0.00639 0.00344
AFIX 13
H11 2 0.207853 0.421177 0.093608 11.00000 -1.20000
AFIX 0
C6 1 0.615694 0.705717 0.481153 11.00000 0.03434 0.01573 =
0.02262 -0.00042 0.00019 0.00014
AFIX 137
H6A 2 0.523626 0.697586 0.513759 11.00000 -1.50000
H6B 2 0.629461 0.783876 0.462086 11.00000 -1.50000
H6C 2 0.691694 0.683146 0.525871 11.00000 -1.50000
AFIX 0
C13 1 0.062581 0.427677 0.304780 11.00000 0.01619 0.01582 =
0.03186 0.00269 0.00612 -0.00043
AFIX 23
H13A 2 -0.025079 0.447976 0.340530 11.00000 -1.20000
H13B 2 0.072741 0.345430 0.307713 11.00000 -1.20000
AFIX 0
C12 1 0.046821 0.463072 0.198189 11.00000 0.01850 0.01805 =
0.02956 -0.00081 -0.00459 -0.00116
AFIX 23
H12A 2 -0.010470 0.406612 0.163007 11.00000 -1.20000
H12B 2 -0.004666 0.535100 0.195165 11.00000 -1.20000
AFIX 0
C2 1 0.652290 0.453391 0.491504 11.00000 0.01770 0.01913 =
0.01654 -0.00005 -0.00273 0.00193
AFIX 43
H2 2 0.725010 0.481662 0.532740 11.00000 -1.20000
AFIX 0
C5 1 0.759695 0.639159 0.336542 11.00000 0.02590 0.01980 =
0.03339 0.00210 0.00656 -0.00168
AFIX 137
H5A 2 0.837199 0.617770 0.380478 11.00000 -1.50000
H5B 2 0.774660 0.715869 0.313773 11.00000 -1.50000
H5C 2 0.757853 0.588432 0.280419 11.00000 -1.50000
AFIX 0
C8 1 0.161152 0.682391 0.283625 11.00000 0.01628 0.01650 =
0.02077 -0.00181 0.00011 0.00290
AFIX 23
H8A 2 0.178387 0.755989 0.314382 11.00000 -1.20000
H8B 2 0.057501 0.668537 0.284985 11.00000 -1.20000
AFIX 0
C4 1 0.619268 0.632041 0.390705 11.00000 0.02146 0.01193 =
0.01831 0.00372 -0.00083 -0.00201
AFIX 13
H4 2 0.542561 0.657860 0.345542 11.00000 -1.20000
AFIX 0
C10 1 0.259810 0.575689 0.137459 11.00000 0.02016 0.02105 =
0.01094 -0.00079 -0.00137 0.00533
AFIX 13
H10 2 0.318865 0.581192 0.076989 11.00000 -1.20000
AFIX 0
C9 1 0.210156 0.687601 0.176666 11.00000 0.02011 0.02060 =
0.02011 0.00134 0.00145 0.00322
AFIX 23
H9A 2 0.130597 0.714884 0.135873 11.00000 -1.20000
H9B 2 0.288801 0.742131 0.171103 11.00000 -1.20000
AFIX 0
C3 1 0.418715 0.249419 0.405717 11.00000 0.02429 0.01348 =
0.03267 -0.00085 0.00308 -0.00438
AFIX 137
H3A 2 0.457134 0.210659 0.348516 11.00000 -1.50000
H3B 2 0.319019 0.268716 0.393935 11.00000 -1.50000
H3C 2 0.425328 0.200531 0.462906 11.00000 -1.50000
AFIX 0
PART 2
BR1 3 0.557436 0.426927 0.152358 -21.00000 0.02090 0.02540 =
0.02359 -0.00429 0.00482 0.00183
HKLF 4
REM mo_jr02_1_0m_a.res in P2(1)2(1)2(1)
REM R1 = 0.0265 for 3015 Fo > 4sig(Fo) and 0.0316 for all 3254 data
REM 177 parameters refined using 0 restraints
END
WGHT 0.0271 0.1760
REM Highest difference peak 0.648, deepest hole -0.421, 1-sigma level 0.080
Q1 1 0.5466 0.5016 0.3009 11.00000 0.05 0.65
Q2 1 0.3711 0.4931 0.3401 11.00000 0.05 0.61
Q3 1 0.4616 0.4625 0.3084 11.00000 0.05 0.46
Q4 1 0.2492 0.4851 0.3136 11.00000 0.05 0.44
Q5 1 0.4749 0.4818 0.2100 11.00000 0.05 0.40
;
_shelx_res_checksum 8818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.36461(3) 0.48473(3) 0.25898(2) 0.01379(10) Uani d 1 . .
Cl Cl1 0.55744(11) 0.42693(9) 0.15236(8) 0.0233(4) Uani d 0.846(4) A 1
N N3 0.5884(4) 0.5139(3) 0.4182(3) 0.0158(8) Uani d 1 . .
N N1 0.5001(4) 0.3511(3) 0.4233(3) 0.0166(9) Uani d 1 . .
N N2 0.6009(4) 0.3527(3) 0.4974(3) 0.0183(9) Uani d 1 . .
C C1 0.4910(5) 0.4478(4) 0.3733(3) 0.0158(10) Uani d 1 . .
C C7 0.2352(5) 0.5923(5) 0.3445(3) 0.0173(11) Uani d 1 . .
H H7 0.2842 0.6223 0.4036 0.021 Uiso calc 1 . .
C C14 0.1882(5) 0.4807(5) 0.3551(3) 0.0152(10) Uani d 1 . .
H H14 0.2100 0.4475 0.4204 0.018 Uiso calc 1 . .
C C11 0.1905(5) 0.4756(6) 0.1477(3) 0.0215(12) Uani d 1 . .
H H11 0.2079 0.4212 0.0936 0.026 Uiso calc 1 . .
C C6 0.6157(6) 0.7057(4) 0.4812(4) 0.0242(11) Uani d 1 . .
H H6A 0.5236 0.6976 0.5138 0.036 Uiso calc 1 . .
H H6B 0.6295 0.7839 0.4621 0.036 Uiso calc 1 . .
H H6C 0.6917 0.6831 0.5259 0.036 Uiso calc 1 . .
C C13 0.0626(6) 0.4277(5) 0.3048(4) 0.0213(11) Uani d 1 . .
H H13A -0.0251 0.4480 0.3405 0.026 Uiso calc 1 . .
H H13B 0.0727 0.3454 0.3077 0.026 Uiso calc 1 . .
C C12 0.0468(5) 0.4631(4) 0.1982(4) 0.0220(12) Uani d 1 . .
H H12A -0.0105 0.4066 0.1630 0.026 Uiso calc 1 . .
H H12B -0.0047 0.5351 0.1952 0.026 Uiso calc 1 . .
C C2 0.6523(5) 0.4534(4) 0.4915(3) 0.0178(10) Uani d 1 . .
H H2 0.7250 0.4817 0.5327 0.021 Uiso calc 1 . .
C C5 0.7597(5) 0.6392(4) 0.3365(4) 0.0264(12) Uani d 1 . .
H H5A 0.8372 0.6178 0.3805 0.040 Uiso calc 1 . .
H H5B 0.7747 0.7159 0.3138 0.040 Uiso calc 1 . .
H H5C 0.7579 0.5884 0.2804 0.040 Uiso calc 1 . .
C C8 0.1612(5) 0.6824(4) 0.2836(3) 0.0178(10) Uani d 1 . .
H H8A 0.1784 0.7560 0.3144 0.021 Uiso calc 1 . .
H H8B 0.0575 0.6685 0.2850 0.021 Uiso calc 1 . .
C C4 0.6193(5) 0.6320(4) 0.3907(3) 0.0172(10) Uani d 1 . .
H H4 0.5426 0.6579 0.3455 0.021 Uiso calc 1 . .
C C10 0.2598(5) 0.5757(5) 0.1375(3) 0.0174(11) Uani d 1 . .
H H10 0.3189 0.5812 0.0770 0.021 Uiso calc 1 . .
C C9 0.2102(5) 0.6876(4) 0.1767(4) 0.0203(11) Uani d 1 . .
H H9A 0.1306 0.7149 0.1359 0.024 Uiso calc 1 . .
H H9B 0.2888 0.7421 0.1711 0.024 Uiso calc 1 . .
C C3 0.4187(6) 0.2494(4) 0.4057(4) 0.0235(11) Uani d 1 . .
H H3A 0.4571 0.2107 0.3485 0.035 Uiso calc 1 . .
H H3B 0.3190 0.2687 0.3939 0.035 Uiso calc 1 . .
H H3C 0.4253 0.2005 0.4629 0.035 Uiso calc 1 . .
Br Br1 0.55744(11) 0.42693(9) 0.15236(8) 0.0233(4) Uani d 0.154(4) 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 0.01309(16) 0.01269(16) 0.01558(16) 0.00094(13) 0.00034(14) -0.00176(14)
Cl1 0.0209(6) 0.0254(6) 0.0236(6) 0.0018(4) 0.0048(4) -0.0043(4)
N3 0.0149(17) 0.013(2) 0.0191(18) -0.0001(16) -0.0009(13) -0.0020(17)
N1 0.015(2) 0.014(2) 0.021(2) 0.0024(16) -0.0019(16) -0.0009(17)
N2 0.014(2) 0.020(2) 0.021(2) 0.0021(15) -0.0009(15) 0.0000(17)
C1 0.013(2) 0.013(2) 0.021(2) 0.0036(18) 0.0033(19) -0.003(2)
C7 0.015(2) 0.022(3) 0.014(2) 0.003(2) 0.0024(19) -0.003(2)
C14 0.014(2) 0.014(3) 0.018(2) 0.004(2) 0.0045(16) 0.002(2)
C11 0.021(2) 0.028(3) 0.015(2) 0.003(3) -0.0064(17) -0.004(3)
C6 0.034(3) 0.016(3) 0.023(2) 0.000(2) 0.000(2) -0.0004(19)
C13 0.016(3) 0.016(3) 0.032(3) 0.000(2) 0.006(2) 0.003(2)
C12 0.019(3) 0.018(3) 0.030(3) -0.001(2) -0.0046(19) -0.001(2)
C2 0.018(2) 0.019(3) 0.017(2) 0.0019(19) -0.0027(19) -0.0001(17)
C5 0.026(3) 0.020(3) 0.033(3) -0.002(2) 0.007(2) 0.002(2)
C8 0.016(3) 0.016(2) 0.021(2) 0.0029(19) 0.0001(18) -0.0018(18)
C4 0.021(3) 0.012(2) 0.018(2) -0.002(2) -0.001(2) 0.0037(17)
C10 0.020(3) 0.021(3) 0.011(2) 0.005(2) -0.0014(19) -0.001(2)
C9 0.020(3) 0.021(3) 0.020(3) 0.003(2) 0.001(2) 0.001(2)
C3 0.024(3) 0.013(3) 0.033(3) -0.004(2) 0.003(2) -0.001(2)
Br1 0.0209(6) 0.0254(6) 0.0236(6) 0.0018(4) 0.0048(4) -0.0043(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 . . 87.93(14) ?
C1 Rh1 C7 . . 92.47(19) ?
C1 Rh1 C14 . . 88.55(19) ?
C1 Rh1 C11 . . 161.7(2) ?
C1 Rh1 C10 . . 162.22(19) ?
C1 Rh1 Br1 . . 87.93(14) ?
C7 Rh1 Cl1 . . 158.76(15) ?
C7 Rh1 C11 . . 89.1(2) ?
C7 Rh1 C10 . . 82.02(19) ?
C7 Rh1 Br1 . . 158.76(15) ?
C14 Rh1 Cl1 . . 162.14(16) ?
C14 Rh1 C7 . . 38.9(2) ?
C14 Rh1 C11 . . 81.30(16) ?
C14 Rh1 C10 . . 97.40(18) ?
C14 Rh1 Br1 . . 162.14(16) ?
C11 Rh1 Cl1 . . 97.08(13) ?
C11 Rh1 Br1 . . 97.08(13) ?
C10 Rh1 Cl1 . . 91.19(13) ?
C10 Rh1 C11 . . 35.8(2) ?
C10 Rh1 Br1 . . 91.19(13) ?
C1 N3 C2 . . 108.6(4) ?
C1 N3 C4 . . 124.6(4) ?
C2 N3 C4 . . 126.8(4) ?
N2 N1 C3 . . 119.4(4) ?
C1 N1 N2 . . 113.8(4) ?
C1 N1 C3 . . 126.9(4) ?
C2 N2 N1 . . 102.8(4) ?
N3 C1 Rh1 . . 128.5(3) ?
N1 C1 Rh1 . . 128.4(3) ?
N1 C1 N3 . . 103.1(4) ?
Rh1 C7 H7 . . 113.5 ?
C14 C7 Rh1 . . 70.4(3) ?
C14 C7 H7 . . 113.5 ?
C14 C7 C8 . . 125.4(4) ?
C8 C7 Rh1 . . 112.8(3) ?
C8 C7 H7 . . 113.5 ?
Rh1 C14 H14 . . 113.8 ?
C7 C14 Rh1 . . 70.7(3) ?
C7 C14 H14 . . 113.8 ?
C7 C14 C13 . . 126.5(5) ?
C13 C14 Rh1 . . 109.9(3) ?
C13 C14 H14 . . 113.8 ?
Rh1 C11 H11 . . 114.6 ?
C12 C11 Rh1 . . 110.1(3) ?
C12 C11 H11 . . 114.6 ?
C10 C11 Rh1 . . 71.3(3) ?
C10 C11 H11 . . 114.6 ?
C10 C11 C12 . . 123.6(5) ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
C14 C13 H13A . . 108.9 ?
C14 C13 H13B . . 108.9 ?
C14 C13 C12 . . 113.4(4) ?
H13A C13 H13B . . 107.7 ?
C12 C13 H13A . . 108.9 ?
C12 C13 H13B . . 108.9 ?
C11 C12 C13 . . 112.0(4) ?
C11 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
C13 C12 H12A . . 109.2 ?
C13 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
N3 C2 H2 . . 124.1 ?
N2 C2 N3 . . 111.7(4) ?
N2 C2 H2 . . 124.1 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
C7 C8 H8A . . 108.7 ?
C7 C8 H8B . . 108.7 ?
C7 C8 C9 . . 114.3(4) ?
H8A C8 H8B . . 107.6 ?
C9 C8 H8A . . 108.7 ?
C9 C8 H8B . . 108.7 ?
N3 C4 C6 . . 109.8(4) ?
N3 C4 C5 . . 110.2(4) ?
N3 C4 H4 . . 108.0 ?
C6 C4 H4 . . 108.0 ?
C5 C4 C6 . . 112.6(4) ?
C5 C4 H4 . . 108.0 ?
Rh1 C10 H10 . . 114.0 ?
C11 C10 Rh1 . . 72.9(3) ?
C11 C10 H10 . . 114.0 ?
C11 C10 C9 . . 126.1(4) ?
C9 C10 Rh1 . . 107.7(3) ?
C9 C10 H10 . . 114.0 ?
C8 C9 H9A . . 108.9 ?
C8 C9 H9B . . 108.9 ?
C10 C9 C8 . . 113.2(4) ?
C10 C9 H9A . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
N1 C3 H3A . . 109.5 ?
N1 C3 H3B . . 109.5 ?
N1 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 Cl1 . 2.4308(11) ?
Rh1 C1 . 2.016(5) ?
Rh1 C7 . 2.125(5) ?
Rh1 C14 . 2.121(4) ?
Rh1 C11 . 2.242(5) ?
Rh1 C10 . 2.221(5) ?
Rh1 Br1 . 2.4308(11) ?
N3 C1 . 1.359(6) ?
N3 C2 . 1.376(6) ?
N3 C4 . 1.492(6) ?
N1 N2 . 1.390(5) ?
N1 C1 . 1.347(6) ?
N1 C3 . 1.458(6) ?
N2 C2 . 1.301(6) ?
C7 H7 . 1.0000 ?
C7 C14 . 1.415(8) ?
C7 C8 . 1.530(7) ?
C14 H14 . 1.0000 ?
C14 C13 . 1.508(7) ?
C11 H11 . 1.0000 ?
C11 C12 . 1.527(7) ?
C11 C10 . 1.371(8) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C6 C4 . 1.521(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C12 . 1.528(7) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C2 H2 . 0.9500 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C5 C4 . 1.519(7) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.538(6) ?
C4 H4 . 1.0000 ?
C10 H10 . 1.0000 ?
C10 C9 . 1.517(7) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
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 C7 C14 C13 . . . . -100.9(4) ?
Rh1 C7 C8 C9 . . . . -8.0(5) ?
Rh1 C14 C13 C12 . . . . -40.3(5) ?
Rh1 C11 C12 C13 . . . . -16.0(6) ?
Rh1 C11 C10 C9 . . . . -99.8(5) ?
Rh1 C10 C9 C8 . . . . -34.5(5) ?
N1 N2 C2 N3 . . . . 0.2(5) ?
N2 N1 C1 Rh1 . . . . 178.7(3) ?
N2 N1 C1 N3 . . . . -0.8(5) ?
C1 N3 C2 N2 . . . . -0.8(5) ?
C1 N3 C4 C6 . . . . 130.1(5) ?
C1 N3 C4 C5 . . . . -105.2(5) ?
C1 N1 N2 C2 . . . . 0.4(5) ?
C7 C14 C13 C12 . . . . 39.9(7) ?
C7 C8 C9 C10 . . . . 29.2(6) ?
C14 C7 C8 C9 . . . . -89.4(6) ?
C14 C13 C12 C11 . . . . 37.3(6) ?
C11 C10 C9 C8 . . . . 46.9(6) ?
C12 C11 C10 Rh1 . . . . 102.2(4) ?
C12 C11 C10 C9 . . . . 2.4(7) ?
C2 N3 C1 Rh1 . . . . -178.6(3) ?
C2 N3 C1 N1 . . . . 0.9(5) ?
C2 N3 C4 C6 . . . . -50.2(6) ?
C2 N3 C4 C5 . . . . 74.5(5) ?
C8 C7 C14 Rh1 . . . . 104.6(4) ?
C8 C7 C14 C13 . . . . 3.7(7) ?
C4 N3 C1 Rh1 . . . . 1.1(6) ?
C4 N3 C1 N1 . . . . -179.4(4) ?
C4 N3 C2 N2 . . . . 179.5(4) ?
C10 C11 C12 C13 . . . . -96.4(6) ?
C3 N1 N2 C2 . . . . 179.3(4) ?
C3 N1 C1 Rh1 . . . . -0.1(7) ?
C3 N1 C1 N3 . . . . -179.7(4) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(5)
2 0.05(5)
_cod_database_fobs_code 1564362