#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:58:07 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133673
loop_
_publ_author_name
'Rana, Samim Sohel'
'Manna, Surajit'
'Choudhury, Joyanta'
_publ_section_title
;
 Annulated oxazolium anion-π⁺ AIEgens.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10942
_journal_page_last               10945
_journal_paper_doi               10.1039/d4cc03079f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C21 H25 Cl N O Rh'
_chemical_formula_sum            'C21 H25 Cl N O Rh'
_chemical_formula_weight         445.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.286(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8209(14)
_cell_length_b                   15.115(2)
_cell_length_c                   14.830(2)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      3.06
_cell_volume                     1974.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         3.064
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1632 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.7979.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0724
_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/[σ²(Fo²)+(0.0272P)²+12.1211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4813
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03079f3.cif
_cod_data_source_block           f_a
_cod_depositor_comments
'Adding full bibliography for 7133671--7133675.cif.'
_cod_original_cell_volume        1974.1(5)
_cod_database_code               7133673
_shelx_shelxl_version_number     2014/7
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rh01-Cl02 \\sim Rh1-Cl1
 with sigma of 0.02
 Rh01-C13 \\sim Rh1-C13
 with sigma of 0.02
 Rh01-C15 \\sim Rh1-C15
 with sigma of 0.02
 Rh01-C16 \\sim Rh1-C16
 with sigma of 0.02
 Rh01-C14 \\sim Rh1-C14
 with sigma of 0.02
 Rh01-C1 \\sim Rh1-C1
 with sigma of 0.02
 Rh01-C12 \\sim Rh1-C12
 with sigma of 0.02
 Rh01-C9 \\sim Rh1-C9
 with sigma of 0.02
 Cl02-C13 \\sim Cl1-C13
 with sigma of 0.04
 Cl02-C15 \\sim Cl1-C15
 with sigma of 0.04
 Cl02-C16 \\sim Cl1-C16
 with sigma of 0.04
 Cl02-C14 \\sim Cl1-C14
 with sigma of 0.04
 Cl02-C1 \\sim Cl1-C1
 with sigma of 0.04
 Cl02-C12 \\sim Cl1-C12
 with sigma of 0.04
 Cl02-C9 \\sim Cl1-C9
 with sigma of 0.04
3. Others
 Sof(Rh1)=Sof(Cl1)=1-FVAR(1)
 Sof(Rh01)=Sof(Cl02)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7), C6(H6)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.3951(3) 0.32422(19) 0.73798(16) 0.0146(8) Uani 0.43(2) 1 d D . P A 1
Cl02 Cl 0.5851(7) 0.2624(5) 0.6470(4) 0.0244(15) Uani 0.43(2) 1 d D . P A 1
O1 O 0.2814(5) 0.4406(3) 0.5827(3) 0.0438(10) Uani 1 1 d . . . . .
N1 N 0.4621(6) 0.4975(3) 0.6716(4) 0.0433(13) Uani 1 1 d . . . . .
C13 C 0.3367(6) 0.1952(3) 0.8011(4) 0.0354(12) Uani 1 1 d D . . . .
C15 C 0.1456(6) 0.2859(4) 0.7404(4) 0.0349(11) Uani 1 1 d D . . . .
C16 C 0.2044(6) 0.3235(3) 0.8227(4) 0.0308(10) Uani 1 1 d D . . . .
C14 C 0.2287(7) 0.2086(4) 0.7233(4) 0.0373(12) Uani 1 1 d D . . . .
C1 C 0.3686(7) 0.4263(3) 0.6562(4) 0.0383(13) Uani 1 1 d D . . . .
C12 C 0.3166(6) 0.2629(4) 0.8629(4) 0.0334(11) Uani 1 1 d D . . . .
C9 C 0.5518(7) 0.4118(4) 0.7926(4) 0.0425(14) Uani 1 1 d D . . . .
C3 C 0.4283(7) 0.5601(4) 0.5986(5) 0.0414(14) Uani 1 1 d . . . . .
C8 C 0.6482(7) 0.3963(5) 0.8661(5) 0.0512(16) Uani 1 1 d . . . . .
H8 H 0.6478 0.3399 0.8944 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5610(7) 0.4914(4) 0.7477(5) 0.0431(14) Uani 1 1 d . . . . .
C17 C 0.3865(8) 0.2724(5) 0.9577(4) 0.0486(15) Uani 1 1 d . . . . .
H17A H 0.4774 0.2352 0.9648 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.3130 0.2539 1.0010 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.4146 0.3344 0.9687 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.1393(8) 0.3994(4) 0.8726(4) 0.0463(15) Uani 1 1 d . . . . .
H18A H 0.2217 0.4322 0.9047 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.0694 0.3768 0.9162 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.0843 0.4388 0.8297 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.4422(8) 0.1175(4) 0.8104(5) 0.0552(19) Uani 1 1 d . . . . .
H21A H 0.4871 0.1064 0.7525 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.3855 0.0652 0.8281 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.5230 0.1303 0.8567 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.6583(7) 0.5570(4) 0.7786(5) 0.0505(17) Uani 1 1 d . . . . .
H5 H 0.6626 0.6117 0.7473 0.061 Uiso 1 1 calc R . . . .
C11 C 0.2380(8) 0.5516(4) 0.4669(4) 0.0497(16) Uani 1 1 d . . . . .
H11A H 0.2416 0.5045 0.4217 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.2826 0.6057 0.4435 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.1322 0.5629 0.4803 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.5159(8) 0.6452(4) 0.5916(5) 0.0502(16) Uani 1 1 d . . . . .
H10A H 0.4993 0.6823 0.6443 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.4809 0.6766 0.5365 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.6244 0.6319 0.5895 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.7478(8) 0.4615(5) 0.9007(5) 0.0552(17) Uani 1 1 d . . . . .
H7 H 0.8113 0.4496 0.9532 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0133(9) 0.3226(5) 0.6816(5) 0.0586(18) Uani 1 1 d . . . . .
H19A H 0.0127 0.3873 0.6860 0.088 Uiso 1 1 calc GR . . . .
H19B H -0.0822 0.2991 0.7023 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.0242 0.3051 0.6187 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.7547(8) 0.5416(4) 0.8601(5) 0.0518(17) Uani 1 1 d . . . . .
H6 H 0.8207 0.5865 0.8841 0.062 Uiso 1 1 calc R . . . .
C2 C 0.3216(7) 0.5250(4) 0.5473(4) 0.0437(14) Uani 1 1 d . . . . .
C20 C 0.2119(10) 0.1478(5) 0.6432(5) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.1378 0.1727 0.5984 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.1767 0.0898 0.6627 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.3102 0.1413 0.6163 0.090 Uiso 1 1 calc GR . . . .
Rh1 Rh 0.3808(6) 0.32414(19) 0.7301(4) 0.0475(10) Uani 0.57(2) 1 d D . P A 2
Cl1 Cl 0.5678(10) 0.2599(5) 0.6369(6) 0.067(2) Uani 0.57(2) 1 d D . P A 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Rh01 Cl02 94.6(3) . . ?
C13 Rh01 C15 61.7(2) . . ?
C13 Rh01 C14 37.9(2) . . ?
C15 Rh01 Cl02 128.0(3) . . ?
C15 Rh01 C14 36.0(2) . . ?
C16 Rh01 Cl02 156.7(3) . . ?
C16 Rh01 C13 63.0(2) . . ?
C16 Rh01 C15 37.1(2) . . ?
C16 Rh01 C14 62.2(2) . . ?
C16 Rh01 C12 38.76(19) . . ?
C14 Rh01 Cl02 96.5(3) . . ?
C1 Rh01 Cl02 91.2(3) . . ?
C1 Rh01 C13 156.9(3) . . ?
C1 Rh01 C15 97.4(3) . . ?
C1 Rh01 C16 107.1(2) . . ?
C1 Rh01 C14 119.2(3) . . ?
C1 Rh01 C12 144.2(3) . . ?
C1 Rh01 C9 77.9(3) . . ?
C12 Rh01 Cl02 124.6(3) . . ?
C12 Rh01 C13 36.4(2) . . ?
C12 Rh01 C15 62.1(2) . . ?
C12 Rh01 C14 62.0(2) . . ?
C9 Rh01 Cl02 89.8(2) . . ?
C9 Rh01 C13 124.4(3) . . ?
C9 Rh01 C15 142.1(3) . . ?
C9 Rh01 C16 107.7(2) . . ?
C9 Rh01 C14 161.4(3) . . ?
C9 Rh01 C12 100.1(2) . . ?
C1 O1 C2 107.8(5) . . ?
C1 N1 C3 107.0(5) . . ?
C1 N1 C4 115.3(5) . . ?
C4 N1 C3 137.7(5) . . ?
C14 C13 Rh01 72.8(3) . . ?
C14 C13 C21 123.6(6) . . ?
C14 C13 Rh1 68.6(3) . . ?
C12 C13 Rh01 71.1(3) . . ?
C12 C13 C14 108.3(5) . . ?
C12 C13 C21 128.1(6) . . ?
C12 C13 Rh1 72.8(3) . . ?
C21 C13 Rh01 124.4(4) . . ?
C21 C13 Rh1 126.6(4) . . ?
C16 C15 Rh01 66.7(3) . . ?
C16 C15 C19 125.3(5) . . ?
C16 C15 Rh1 69.5(3) . . ?
C14 C15 Rh01 72.2(3) . . ?
C14 C15 C16 108.6(5) . . ?
C14 C15 C19 126.1(6) . . ?
C14 C15 Rh1 72.4(3) . . ?
C19 C15 Rh01 127.5(4) . . ?
C19 C15 Rh1 124.6(5) . . ?
C15 C16 Rh01 76.1(3) . . ?
C15 C16 C12 107.9(5) . . ?
C15 C16 C18 127.0(5) . . ?
C15 C16 Rh1 72.1(3) . . ?
C12 C16 Rh01 72.9(3) . . ?
C12 C16 C18 123.5(5) . . ?
C12 C16 Rh1 76.2(3) . . ?
C18 C16 Rh01 128.2(4) . . ?
C18 C16 Rh1 129.0(4) . . ?
C13 C14 Rh01 69.3(3) . . ?
C13 C14 C20 124.5(6) . . ?
C13 C14 Rh1 73.0(3) . . ?
C15 C14 Rh01 71.8(3) . . ?
C15 C14 C13 107.1(5) . . ?
C15 C14 C20 128.3(6) . . ?
C15 C14 Rh1 69.9(3) . . ?
C20 C14 Rh01 125.3(4) . . ?
C20 C14 Rh1 123.6(4) . . ?
O1 C1 Rh01 133.0(5) . . ?
O1 C1 N1 109.1(5) . . ?
O1 C1 Rh1 128.7(5) . . ?
N1 C1 Rh01 117.7(5) . . ?
N1 C1 Rh1 122.1(5) . . ?
C13 C12 Rh01 72.5(3) . . ?
C13 C12 C16 107.6(5) . . ?
C13 C12 C17 128.5(5) . . ?
C13 C12 Rh1 71.4(3) . . ?
C16 C12 Rh01 68.3(3) . . ?
C16 C12 C17 123.7(5) . . ?
C16 C12 Rh1 65.5(3) . . ?
C17 C12 Rh01 127.4(4) . . ?
C17 C12 Rh1 131.1(4) . . ?
C8 C9 Rh01 125.6(5) . . ?
C8 C9 C4 119.0(6) . . ?
C8 C9 Rh1 128.5(5) . . ?
C4 C9 Rh01 115.4(5) . . ?
C4 C9 Rh1 112.5(5) . . ?
N1 C3 C10 121.5(6) . . ?
C2 C3 N1 106.4(5) . . ?
C2 C3 C10 132.1(6) . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C4 N1 113.5(6) . . ?
C5 C4 N1 125.1(6) . . ?
C5 C4 C9 121.4(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 H6 120.9 . . ?
C3 C2 O1 109.8(5) . . ?
C3 C2 C11 134.7(6) . . ?
C11 C2 O1 115.5(6) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 Rh1 C12 35.7(2) . . ?
C13 Rh1 Cl1 93.5(2) . . ?
C15 Rh1 C13 63.0(2) . . ?
C15 Rh1 C14 37.6(2) . . ?
C15 Rh1 C12 62.9(2) . . ?
C15 Rh1 C9 140.8(3) . . ?
C15 Rh1 Cl1 128.4(3) . . ?
C16 Rh1 C13 62.9(2) . . ?
C16 Rh1 C15 38.5(2) . . ?
C16 Rh1 C14 63.9(2) . . ?
C16 Rh1 C12 38.27(19) . . ?
C16 Rh1 C9 104.0(3) . . ?
C16 Rh1 Cl1 156.0(3) . . ?
C14 Rh1 C13 38.4(2) . . ?
C14 Rh1 C12 62.3(2) . . ?
C14 Rh1 Cl1 95.1(3) . . ?
C1 Rh1 C13 165.4(4) . . ?
C1 Rh1 C15 103.6(4) . . ?
C1 Rh1 C16 110.9(3) . . ?
C1 Rh1 C14 127.3(4) . . ?
C1 Rh1 C12 145.4(3) . . ?
C1 Rh1 C9 76.4(3) . . ?
C1 Rh1 Cl1 90.9(3) . . ?
C12 Rh1 Cl1 122.9(3) . . ?
C9 Rh1 C13 117.4(4) . . ?
C9 Rh1 C14 155.3(4) . . ?
C9 Rh1 C12 94.5(3) . . ?
C9 Rh1 Cl1 90.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 Cl02 2.400(6) . ?
Rh01 C13 2.236(6) . ?
Rh01 C15 2.278(6) . ?
Rh01 C16 2.156(6) . ?
Rh01 C14 2.284(6) . ?
Rh01 C1 1.968(6) . ?
Rh01 C12 2.218(6) . ?
Rh01 C9 2.047(7) . ?
O1 C1 1.316(7) . ?
O1 C2 1.432(7) . ?
N1 C1 1.367(7) . ?
N1 C3 1.457(8) . ?
N1 C4 1.389(9) . ?
C13 C14 1.468(9) . ?
C13 C12 1.393(8) . ?
C13 C21 1.499(8) . ?
C13 Rh1 2.260(6) . ?
C15 C16 1.417(8) . ?
C15 C14 1.410(8) . ?
C15 C19 1.521(9) . ?
C15 Rh1 2.168(7) . ?
C16 C12 1.453(7) . ?
C16 C18 1.497(8) . ?
C16 Rh1 2.134(6) . ?
C14 C20 1.503(8) . ?
C14 Rh1 2.200(7) . ?
C1 Rh1 1.892(7) . ?
C12 C17 1.509(8) . ?
C12 Rh1 2.278(6) . ?
C9 C8 1.363(10) . ?
C9 C4 1.381(8) . ?
C9 Rh1 2.175(9) . ?
C3 C10 1.506(8) . ?
C3 C2 1.290(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(9) . ?
C4 C5 1.372(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.456(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C2 1.422(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.355(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Rh1 Cl1 2.415(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 C13 C14 C15 -62.2(4) . . . . ?
Rh01 C13 C14 C20 119.3(6) . . . . ?
Rh01 C13 C12 C16 59.6(3) . . . . ?
Rh01 C13 C12 C17 -124.3(6) . . . . ?
Rh01 C15 C16 C12 -66.6(3) . . . . ?
Rh01 C15 C16 C18 127.7(6) . . . . ?
Rh01 C15 C14 C13 60.6(3) . . . . ?
Rh01 C15 C14 C20 -121.0(6) . . . . ?
Rh01 C16 C12 C13 -62.2(4) . . . . ?
Rh01 C16 C12 C17 121.4(5) . . . . ?
Rh01 C9 C8 C7 -177.6(5) . . . . ?
Rh01 C9 C4 N1 -0.8(6) . . . . ?
Rh01 C9 C4 C5 178.1(4) . . . . ?
O1 C1 Rh1 C13 -19.8(14) . . . . ?
O1 C1 Rh1 C15 -42.3(6) . . . . ?
O1 C1 Rh1 C16 -82.0(6) . . . . ?
O1 C1 Rh1 C14 -9.4(7) . . . . ?
O1 C1 Rh1 C12 -103.9(8) . . . . ?
O1 C1 Rh1 C9 178.0(5) . . . . ?
O1 C1 Rh1 Cl1 87.7(5) . . . . ?
N1 C1 Rh1 C13 163.9(9) . . . . ?
N1 C1 Rh1 C15 141.5(5) . . . . ?
N1 C1 Rh1 C16 101.8(5) . . . . ?
N1 C1 Rh1 C14 174.3(4) . . . . ?
N1 C1 Rh1 C12 79.8(8) . . . . ?
N1 C1 Rh1 C9 1.8(4) . . . . ?
N1 C1 Rh1 Cl1 -88.5(5) . . . . ?
N1 C3 C2 O1 0.0(6) . . . . ?
N1 C3 C2 C11 179.3(6) . . . . ?
N1 C4 C5 C6 179.4(5) . . . . ?
C15 C16 C12 Rh01 68.7(4) . . . . ?
C15 C16 C12 C13 6.5(6) . . . . ?
C15 C16 C12 C17 -169.9(5) . . . . ?
C15 C16 C12 Rh1 65.7(4) . . . . ?
C16 C15 C14 Rh01 -56.9(4) . . . . ?
C16 C15 C14 C13 3.7(6) . . . . ?
C16 C15 C14 C20 -177.9(6) . . . . ?
C16 C15 C14 Rh1 -60.3(4) . . . . ?
C14 C13 C12 Rh01 -63.7(4) . . . . ?
C14 C13 C12 C16 -4.2(6) . . . . ?
C14 C13 C12 C17 172.0(5) . . . . ?
C14 C13 C12 Rh1 -59.7(4) . . . . ?
C14 C15 C16 Rh01 60.3(4) . . . . ?
C14 C15 C16 C12 -6.3(6) . . . . ?
C14 C15 C16 C18 -172.0(5) . . . . ?
C14 C15 C16 Rh1 62.2(4) . . . . ?
C1 O1 C2 C3 -0.5(6) . . . . ?
C1 O1 C2 C11 180.0(5) . . . . ?
C1 N1 C3 C10 -177.2(5) . . . . ?
C1 N1 C3 C2 0.6(6) . . . . ?
C1 N1 C4 C9 2.7(7) . . . . ?
C1 N1 C4 C5 -176.1(5) . . . . ?
C12 C13 C14 Rh01 62.6(4) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C12 C13 C14 C20 -178.1(5) . . . . ?
C12 C13 C14 Rh1 62.4(4) . . . . ?
C9 C8 C7 C6 -2.2(11) . . . . ?
C9 C4 C5 C6 0.7(9) . . . . ?
C3 N1 C1 Rh01 175.5(4) . . . . ?
C3 N1 C1 O1 -0.9(6) . . . . ?
C3 N1 C1 Rh1 175.9(4) . . . . ?
C3 N1 C4 C9 -176.0(5) . . . . ?
C3 N1 C4 C5 5.2(10) . . . . ?
C8 C9 C4 N1 177.0(5) . . . . ?
C8 C9 C4 C5 -4.1(9) . . . . ?
C8 C7 C6 C5 -1.3(10) . . . . ?
C4 N1 C1 Rh01 -3.6(6) . . . . ?
C4 N1 C1 O1 180.0(4) . . . . ?
C4 N1 C1 Rh1 -3.2(7) . . . . ?
C4 N1 C3 C10 1.6(9) . . . . ?
C4 N1 C3 C2 179.4(6) . . . . ?
C4 C9 C8 C7 4.9(9) . . . . ?
C4 C5 C6 C7 2.1(9) . . . . ?
C18 C16 C12 Rh01 -124.9(5) . . . . ?
C18 C16 C12 C13 172.8(5) . . . . ?
C18 C16 C12 C17 -3.6(8) . . . . ?
C18 C16 C12 Rh1 -128.0(6) . . . . ?
C21 C13 C14 Rh01 -120.3(5) . . . . ?
C21 C13 C14 C15 177.5(5) . . . . ?
C21 C13 C14 C20 -1.0(8) . . . . ?
C21 C13 C14 Rh1 -120.5(5) . . . . ?
C21 C13 C12 Rh01 119.4(6) . . . . ?
C21 C13 C12 C16 178.9(5) . . . . ?
C21 C13 C12 C17 -4.9(9) . . . . ?
C21 C13 C12 Rh1 123.4(6) . . . . ?
C10 C3 C2 O1 177.4(5) . . . . ?
C10 C3 C2 C11 -3.2(12) . . . . ?
C19 C15 C16 Rh01 -120.5(6) . . . . ?
C19 C15 C16 C12 173.0(5) . . . . ?
C19 C15 C16 C18 7.2(9) . . . . ?
C19 C15 C16 Rh1 -118.6(6) . . . . ?
C19 C15 C14 Rh01 123.8(6) . . . . ?
C19 C15 C14 C13 -175.6(6) . . . . ?
C19 C15 C14 C20 2.9(10) . . . . ?
C19 C15 C14 Rh1 120.4(6) . . . . ?
C2 O1 C1 Rh01 -174.8(4) . . . . ?
C2 O1 C1 N1 0.9(6) . . . . ?
C2 O1 C1 Rh1 -175.7(4) . . . . ?
Rh1 C13 C14 C15 -62.0(4) . . . . ?
Rh1 C13 C14 C20 119.5(6) . . . . ?
Rh1 C13 C12 C16 55.5(4) . . . . ?
Rh1 C13 C12 C17 -128.3(6) . . . . ?
Rh1 C15 C16 C12 -68.5(4) . . . . ?
Rh1 C15 C16 C18 125.8(6) . . . . ?
Rh1 C15 C14 C13 64.0(4) . . . . ?
Rh1 C15 C14 C20 -117.6(6) . . . . ?
Rh1 C16 C12 C13 -59.2(4) . . . . ?
Rh1 C16 C12 C17 124.4(5) . . . . ?
Rh1 C9 C8 C7 -177.1(5) . . . . ?
Rh1 C9 C4 N1 -1.3(6) . . . . ?
Rh1 C9 C4 C5 177.5(5) . . . . ?
