# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_buch411a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2my3c2
_database_code_depnum_ccdc_archive 'CCDC 2441044'
loop_
_audit_author_name
_audit_author_address
'dongren wang'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Rh-2
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 N3 Rh, B F4'
_chemical_formula_sum            'C18 H29 B F4 N3 Rh'
_chemical_formula_weight         477.16

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.6843(17)
_cell_length_b                   8.2612(6)
_cell_length_c                   15.1611(13)
_cell_angle_alpha                90
_cell_angle_beta                 117.168(7)
_cell_angle_gamma                90
_cell_volume                     2304.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5151
_cell_measurement_theta_min      2.031
_cell_measurement_theta_max      28.423

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20767
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         28.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5735
_reflns_number_gt                5151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+4.8546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     264
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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
Rh1 Rh 0.09897(2) 0.6715(2) 0.31475(2) 0.02216(8) Uani 1 1 d . . . . .
C1 C 0.09115(16) 0.6764(15) 0.4430(2) 0.0170(7) Uani 1 1 d . . . . .
N1 N 0.0886(4) 0.7999(9) 0.4975(6) 0.0180(15) Uani 1 1 d . . . . .
N2 N 0.0909(4) 0.5422(9) 0.4956(6) 0.0222(17) Uani 1 1 d . . . . .
C2 C 0.0879(5) 0.7537(11) 0.5817(7) 0.025(2) Uani 1 1 d . U . . .
H2 H 0.0879 0.8238 0.6314 0.029 Uiso 1 1 calc R U . . .
N3 N -0.01204(14) 0.6726(16) 0.23063(19) 0.0225(6) Uani 1 1 d . . . . .
C3 C 0.0873(5) 0.5923(12) 0.5839(6) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.0850 0.5251 0.6332 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0869(5) 0.9715(10) 0.4650(7) 0.029(2) Uani 1 1 d . . . . .
H4A H 0.0375 0.9990 0.4152 0.044 Uiso 1 1 calc R U . . .
H4B H 0.1205 0.9843 0.4364 0.044 Uiso 1 1 calc R U . . .
H4C H 0.1014 1.0436 0.5223 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0841(6) 0.3783(11) 0.4630(8) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.0653 0.3757 0.3908 0.051 Uiso 1 1 calc R U . . .
H5B H 0.0506 0.3208 0.4813 0.051 Uiso 1 1 calc R U . . .
H5C H 0.1318 0.3258 0.4945 0.051 Uiso 1 1 calc R U . . .
C6 C -0.07167(16) 0.6729(17) 0.1746(2) 0.0228(6) Uani 1 1 d . . . . .
C7 C -0.14775(16) 0.670(2) 0.0950(2) 0.0278(7) Uani 1 1 d . . . . .
C8 C -0.1999(2) 0.656(3) 0.1414(3) 0.048(2) Uani 1 1 d . . . . .
H8A H -0.1913 0.5534 0.1774 0.072 Uiso 1 1 calc R U . . .
H8B H -0.2502 0.6598 0.0889 0.072 Uiso 1 1 calc R U . . .
H8C H -0.1913 0.7462 0.1874 0.072 Uiso 1 1 calc R U . . .
C9 C -0.1570(5) 0.8235(13) 0.0345(8) 0.034(3) Uani 1 1 d . . . . .
H9A H -0.1495 0.9184 0.0768 0.052 Uiso 1 1 calc R U . . .
H9B H -0.2062 0.8265 -0.0209 0.052 Uiso 1 1 calc R U . . .
H9C H -0.1214 0.8241 0.0087 0.052 Uiso 1 1 calc R U . . .
C10 C -0.1584(6) 0.5195(12) 0.0294(8) 0.035(3) Uani 1 1 d . . . . .
H10A H -0.1208 0.5175 0.0071 0.052 Uiso 1 1 calc R U . . .
H10B H -0.2065 0.5240 -0.0283 0.052 Uiso 1 1 calc R U . . .
H10C H -0.1548 0.4214 0.0678 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2057(6) 0.7514(14) 0.3902(7) 0.035(3) Uani 1 1 d D . . . .
H11 H 0.1899 0.8018 0.4332 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2101(6) 0.5851(13) 0.3924(8) 0.032(2) Uani 1 1 d D U . . .
H12 H 0.2016 0.5324 0.4418 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2270(5) 0.4769(14) 0.3254(6) 0.049(3) Uani 1 1 d D . . . .
H13A H 0.2646 0.5313 0.3126 0.059 Uiso 1 1 calc R U . . .
H13B H 0.2488 0.3760 0.3622 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1651(3) 0.4305(8) 0.2266(4) 0.0523(16) Uani 1 1 d D U . . .
H14A H 0.1846 0.4086 0.1790 0.063 Uiso 1 1 calc R U . . .
H14B H 0.1425 0.3296 0.2345 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1081(4) 0.5600(8) 0.1849(6) 0.043(2) Uani 1 1 d D . . . .
H15 H 0.0593 0.5225 0.1538 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1160(4) 0.7174(7) 0.1854(6) 0.039(2) Uani 1 1 d D U . . .
H16 H 0.0736 0.7822 0.1648 0.046 Uiso 1 1 calc R U . A 1
C17 C 0.1888(5) 0.805(2) 0.2168(6) 0.0402(19) Uani 0.93(7) 1 d D U P B 1
H17A H 0.2225 0.7306 0.2069 0.048 Uiso 0.93(7) 1 calc R U P B 1
H17B H 0.1807 0.8995 0.1731 0.048 Uiso 0.93(7) 1 calc R U P B 1
C17A C 0.196(3) 0.76(2) 0.228(9) 0.0402(19) Uani 0.07(7) 1 d D U P B 2
H17C H 0.2029 0.8268 0.1778 0.048 Uiso 0.07(7) 1 calc R U P B 2
H17D H 0.2249 0.6631 0.2409 0.048 Uiso 0.07(7) 1 calc R U P B 2
C18 C 0.2244(5) 0.8616(13) 0.3237(6) 0.045(3) Uani 1 1 d D . . . .
H18A H 0.2082 0.9733 0.3268 0.054 Uiso 1 1 calc R U . B 1
H18B H 0.2778 0.8637 0.3488 0.054 Uiso 1 1 calc R U . B 1
B1 B 0.3927(2) 0.6793(18) 0.2510(3) 0.0298(11) Uani 1 1 d D . . . .
F1 F 0.32734(12) 0.6686(11) 0.16578(19) 0.0509(7) Uani 1 1 d . . . . .
F2 F 0.4274(5) 0.8184(11) 0.2602(8) 0.031(3) Uani 0.53(3) 1 d . U P C 1
F2A F 0.4472(7) 0.751(3) 0.2337(11) 0.077(5) Uani 0.47(3) 1 d D U P C 2
F3 F 0.4244(5) 0.5278(11) 0.2572(6) 0.085(3) Uani 1 1 d . . . . .
F4 F 0.3820(2) 0.6552(12) 0.3338(2) 0.0978(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rh1 C1 2.024(3) . ?
Rh1 N3 2.055(3) . ?
Rh1 C11 2.077(10) . ?
Rh1 C12 2.170(11) . ?
Rh1 C16 2.178(8) . ?
Rh1 C15 2.257(7) . ?
C1 N1 1.329(11) . ?
C1 N2 1.366(13) . ?
N1 C2 1.337(12) . ?
N1 C4 1.496(11) . ?
N2 C5 1.426(12) . ?
N2 C3 1.436(11) . ?
C2 C3 1.334(5) . ?
C2 H2 0.9500 . ?
N3 C6 1.134(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.483(4) . ?
C7 C9 1.527(17) . ?
C7 C8 1.536(5) . ?
C7 C10 1.542(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.376(6) . ?
C11 C18 1.534(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.508(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.510(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.502(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.310(8) . ?
C15 H15 0.9500 . ?
C16 C17A 1.520(14) . ?
C16 C17 1.536(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.516(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A C18 1.526(14) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
B1 F2 1.328(15) . ?
B1 F1 1.381(5) . ?
B1 F4 1.385(5) . ?
B1 F2A 1.400(10) . ?
B1 F3 1.396(14) . ?

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
C1 Rh1 N3 92.26(11) . . ?
C1 Rh1 C11 89.8(3) . . ?
N3 Rh1 C11 161.1(4) . . ?
C1 Rh1 C12 90.9(3) . . ?
N3 Rh1 C12 160.9(4) . . ?
C11 Rh1 C12 37.73(15) . . ?
C1 Rh1 C16 168.0(4) . . ?
N3 Rh1 C16 92.0(2) . . ?
C11 Rh1 C16 82.7(3) . . ?
C12 Rh1 C16 88.8(3) . . ?
C1 Rh1 C15 157.1(4) . . ?
N3 Rh1 C15 88.6(2) . . ?
C11 Rh1 C15 96.8(3) . . ?
C12 Rh1 C15 81.3(3) . . ?
C16 Rh1 C15 34.3(2) . . ?
N1 C1 N2 104.4(3) . . ?
N1 C1 Rh1 131.0(8) . . ?
N2 C1 Rh1 124.5(7) . . ?
C1 N1 C2 113.2(8) . . ?
C1 N1 C4 121.6(8) . . ?
C2 N1 C4 125.2(8) . . ?
C1 N2 C5 126.5(7) . . ?
C1 N2 C3 109.0(7) . . ?
C5 N2 C3 123.9(8) . . ?
C3 C2 N1 108.3(10) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C6 N3 Rh1 171.7(2) . . ?
C2 C3 N2 105.0(10) . . ?
C2 C3 H3 127.5 . . ?
N2 C3 H3 127.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 175.3(5) . . ?
C6 C7 C9 105.7(10) . . ?
C6 C7 C8 109.6(3) . . ?
C9 C7 C8 114.5(12) . . ?
C6 C7 C10 109.0(9) . . ?
C9 C7 C10 109.9(3) . . ?
C8 C7 C10 108.1(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C18 125.1(12) . . ?
C12 C11 Rh1 74.8(8) . . ?
C18 C11 Rh1 110.5(7) . . ?
C12 C11 H11 117.5 . . ?
C18 C11 H11 117.4 . . ?
Rh1 C11 H11 84.5 . . ?
C11 C12 C13 127.4(13) . . ?
C11 C12 Rh1 67.5(8) . . ?
C13 C12 Rh1 110.1(7) . . ?
C11 C12 H12 116.3 . . ?
C13 C12 H12 116.3 . . ?
Rh1 C12 H12 92.6 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 H13A 107.9 . . ?
C12 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
C12 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C13 112.6(6) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 129.2(8) . . ?
C16 C15 Rh1 69.5(6) . . ?
C14 C15 Rh1 106.6(4) . . ?
C16 C15 H15 115.4 . . ?
C14 C15 H15 115.4 . . ?
Rh1 C15 H15 94.2 . . ?
C15 C16 C17A 111(8) . . ?
C15 C16 C17 124.7(10) . . ?
C15 C16 Rh1 76.2(6) . . ?
C17A C16 Rh1 105(5) . . ?
C17 C16 Rh1 109.9(5) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
Rh1 C16 H16 83.7 . . ?
C18 C17 C16 114.0(6) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C16 C17A C18 114.4(14) . . ?
C16 C17A H17C 108.7 . . ?
C18 C17A H17C 108.7 . . ?
C16 C17A H17D 108.7 . . ?
C18 C17A H17D 108.7 . . ?
H17C C17A H17D 107.6 . . ?
C17 C18 C11 111.9(9) . . ?
C17A C18 C11 102(7) . . ?
C17 C18 H18A 109.2 . . ?
C11 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C11 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
F2 B1 F1 113.9(9) . . ?
F2 B1 F4 109.3(9) . . ?
F1 B1 F4 110.2(4) . . ?
F1 B1 F2A 112.3(7) . . ?
F4 B1 F2A 134.9(9) . . ?
F2 B1 F3 123.6(6) . . ?
F1 B1 F3 103.6(9) . . ?
F4 B1 F3 94.3(9) . . ?
F2A B1 F3 89.9(13) . . ?

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
N2 C1 N1 C2 1.0(6) . . . . ?
Rh1 C1 N1 C2 -176.0(5) . . . . ?
N2 C1 N1 C4 -179.2(9) . . . . ?
Rh1 C1 N1 C4 3.8(10) . . . . ?
N1 C1 N2 C5 171.7(10) . . . . ?
Rh1 C1 N2 C5 -11.0(11) . . . . ?
N1 C1 N2 C3 0.6(5) . . . . ?
Rh1 C1 N2 C3 177.9(5) . . . . ?
C1 N1 C2 C3 -2.4(14) . . . . ?
C4 N1 C2 C3 177.8(10) . . . . ?
N1 C2 C3 N2 2.5(15) . . . . ?
C1 N2 C3 C2 -1.9(12) . . . . ?
C5 N2 C3 C2 -173.3(11) . . . . ?
C18 C11 C12 C13 -6(2) . . . . ?
Rh1 C11 C12 C13 98.6(13) . . . . ?
C18 C11 C12 Rh1 -104.7(12) . . . . ?
C11 C12 C13 C14 -84.2(17) . . . . ?
Rh1 C12 C13 C14 -7.7(13) . . . . ?
C12 C13 C14 C15 31.4(13) . . . . ?
C13 C14 C15 C16 40.1(14) . . . . ?
C13 C14 C15 Rh1 -36.8(8) . . . . ?
C14 C15 C16 C17A 5(4) . . . . ?
Rh1 C15 C16 C17A 101(4) . . . . ?
C14 C15 C16 C17 9.7(18) . . . . ?
Rh1 C15 C16 C17 104.8(9) . . . . ?
C14 C15 C16 Rh1 -95.2(10) . . . . ?
C15 C16 C17 C18 -96.1(16) . . . . ?
Rh1 C16 C17 C18 -9.5(16) . . . . ?
C15 C16 C17A C18 -116(12) . . . . ?
Rh1 C16 C17A C18 -36(15) . . . . ?
C16 C17 C18 C11 30.2(17) . . . . ?
C16 C17A C18 C11 56(15) . . . . ?
C12 C11 C18 C17 48.5(18) . . . . ?
Rh1 C11 C18 C17 -37.0(12) . . . . ?
C12 C11 C18 C17A 38(5) . . . . ?
Rh1 C11 C18 C17A -48(5) . . . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.071




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_buch390a
_database_code_depnum_ccdc_archive 'CCDC 2430795'
loop_
_audit_author_name
_audit_author_address
'dongren wang'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Rh-1
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 N3 Rh, B F4, C H2 Cl2'
_chemical_formula_sum            'C26 H31 B Cl2 F4 N3 Rh'
_chemical_formula_weight         646.16

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.756(5)
_cell_length_b                   11.147(5)
_cell_length_c                   13.527(7)
_cell_angle_alpha                75.446(16)
_cell_angle_beta                 83.737(16)
_cell_angle_gamma                73.626(17)
_cell_volume                     1364.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2311
_cell_measurement_theta_min      1.957
_cell_measurement_theta_max      24.248

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.870
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_T_max  0.7096
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXI Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15749
_diffrn_reflns_av_unetI/netI     0.2158
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         24.248
_diffrn_reflns_theta_full        24.248
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4373
_reflns_number_gt                2311
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP, Sheldrick, 19998'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0153(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4373
_refine_ls_number_parameters     338
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Rh1 Rh 0.53864(10) 0.73428(9) 0.34843(6) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.7205(9) 0.8280(7) 0.4449(6) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.7165(11) 0.7813(9) 0.3578(7) 0.021(2) Uani 1 1 d . U . . .
N2 N 0.8455(9) 0.7946(8) 0.3079(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.8448(10) 0.8680(9) 0.4478(7) 0.023(2) Uani 1 1 d . U . . .
H2 H 0.8684 0.9030 0.4989 0.028 Uiso 1 1 calc R U . . .
N3 N 0.4979(9) 0.7968(7) 0.4881(6) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.9223(12) 0.8459(9) 0.3628(7) 0.030(3) Uani 1 1 d . . . . .
H3 H 1.0131 0.8619 0.3428 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6032(12) 0.8336(9) 0.5170(7) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.6007(12) 0.8756(9) 0.6043(7) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.6794 0.9000 0.6211 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4779(11) 0.8809(9) 0.6668(7) 0.023(3) Uani 1 1 d . . . . .
H6 H 0.4710 0.9104 0.7277 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3677(12) 0.8444(9) 0.6418(7) 0.027(3) Uani 1 1 d . U . . .
H7 H 0.2841 0.8463 0.6852 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3796(11) 0.8035(9) 0.5505(7) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.3015 0.7798 0.5320 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9101(11) 0.7472(10) 0.2164(7) 0.024(3) Uani 1 1 d . . . . .
C10 C 0.8946(11) 0.8336(10) 0.1225(7) 0.023(3) Uani 1 1 d . . . . .
C11 C 0.9686(11) 0.7857(10) 0.0407(8) 0.025(3) Uani 1 1 d . U . . .
H11 H 0.9611 0.8419 -0.0253 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0526(12) 0.6607(11) 0.0501(8) 0.031(3) Uani 1 1 d . . . . .
C13 C 1.0627(11) 0.5801(10) 0.1481(8) 0.031(3) Uani 1 1 d . . . . .
H13 H 1.1200 0.4940 0.1568 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9915(11) 0.6215(10) 0.2339(7) 0.022(2) Uani 1 1 d . U . . .
C15 C 0.8096(11) 0.9699(9) 0.1084(7) 0.029(3) Uani 1 1 d . . . . .
H15A H 0.7116 0.9732 0.1357 0.044 Uiso 1 1 calc R U . . .
H15B H 0.8078 1.0118 0.0355 0.044 Uiso 1 1 calc R U . . .
H15C H 0.8532 1.0145 0.1449 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1344(12) 0.6122(11) -0.0393(7) 0.038(3) Uani 1 1 d . . . . .
H16A H 1.1119 0.6795 -0.1021 0.057 Uiso 1 1 calc R U . . .
H16B H 1.1074 0.5361 -0.0453 0.057 Uiso 1 1 calc R U . . .
H16C H 1.2372 0.5895 -0.0286 0.057 Uiso 1 1 calc R U . . .
C17 C 1.0116(11) 0.5303(10) 0.3388(7) 0.031(3) Uani 1 1 d . . . . .
H17A H 1.0630 0.4436 0.3313 0.047 Uiso 1 1 calc R U . . .
H17B H 0.9179 0.5289 0.3728 0.047 Uiso 1 1 calc R U . . .
H17C H 1.0667 0.5595 0.3799 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6238(11) 0.6155(9) 0.2425(7) 0.024(3) Uani 1 1 d . U . . .
H18 H 0.7168 0.6097 0.2616 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5524(12) 0.7317(10) 0.1897(7) 0.030(3) Uani 1 1 d . U . . .
H19 H 0.5947 0.8011 0.1795 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4067(11) 0.7577(10) 0.1452(7) 0.030(3) Uani 1 1 d . . . . .
H20A H 0.3983 0.6779 0.1296 0.036 Uiso 1 1 calc R U . . .
H20B H 0.4006 0.8237 0.0802 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2827(11) 0.8031(10) 0.2167(7) 0.026(3) Uani 1 1 d . . . . .
H21A H 0.2579 0.8981 0.2027 0.031 Uiso 1 1 calc R U . . .
H21B H 0.1985 0.7787 0.2016 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3126(10) 0.7491(10) 0.3285(7) 0.024(3) Uani 1 1 d . . . . .
H22 H 0.2855 0.8074 0.3721 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3746(11) 0.6250(10) 0.3718(8) 0.029(3) Uani 1 1 d . U . . .
H23 H 0.3917 0.6030 0.4427 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4187(12) 0.5181(9) 0.3143(8) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.3572 0.5413 0.2551 0.036 Uiso 1 1 calc R U . . .
H24B H 0.4029 0.4381 0.3599 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5767(11) 0.4930(10) 0.2758(7) 0.032(3) Uani 1 1 d . . . . .
H25A H 0.6376 0.4331 0.3310 0.038 Uiso 1 1 calc R U . . .
H25B H 0.5898 0.4515 0.2174 0.038 Uiso 1 1 calc R U . . .
B1 B -0.0335(15) 0.8442(14) 0.6971(9) 0.032(4) Uani 1 1 d . . . . .
F1 F -0.1170(7) 0.9622(5) 0.6419(4) 0.0362(16) Uani 1 1 d . . . . .
F2 F 0.0360(7) 0.8735(6) 0.7726(4) 0.0429(18) Uani 1 1 d . . . . .
F3 F -0.1135(7) 0.7621(5) 0.7419(4) 0.0385(17) Uani 1 1 d . . . . .
F4 F 0.0703(7) 0.7901(6) 0.6312(4) 0.0457(18) Uani 1 1 d . . . . .
C1X C 0.6818(12) 0.7335(10) 0.9339(8) 0.037(3) Uani 1 1 d . . . . .
H1X1 H 0.7113 0.6960 1.0053 0.045 Uiso 1 1 calc R U . . .
H1X2 H 0.7680 0.7166 0.8883 0.045 Uiso 1 1 calc R U . . .
Cl1X Cl 0.6101(3) 0.9007(3) 0.9170(2) 0.0372(8) Uani 1 1 d . . . . .
Cl2X Cl 0.5579(3) 0.6574(3) 0.9072(2) 0.0431(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rh1 C1 1.974(10) . ?
Rh1 N3 2.134(8) . ?
Rh1 C18 2.137(9) . ?
Rh1 C19 2.144(10) . ?
Rh1 C22 2.206(9) . ?
Rh1 C23 2.223(10) . ?
N1 C1 1.411(11) . ?
N1 C2 1.412(12) . ?
N1 C4 1.418(12) . ?
C1 N2 1.390(12) . ?
N2 C3 1.420(12) . ?
N2 C9 1.476(12) . ?
C2 C3 1.343(13) . ?
C2 H2 0.9500 . ?
N3 C4 1.336(12) . ?
N3 C8 1.349(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(13) . ?
C5 C6 1.385(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.353(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.382(13) . ?
C9 C14 1.377(13) . ?
C10 C11 1.391(13) . ?
C10 C15 1.487(13) . ?
C11 C12 1.386(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(14) . ?
C12 C16 1.505(13) . ?
C13 C14 1.398(12) . ?
C13 H13 0.9500 . ?
C14 C17 1.519(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.345(13) . ?
C18 C25 1.509(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.528(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.516(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.509(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.349(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.543(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
B1 F3 1.354(14) . ?
B1 F4 1.383(14) . ?
B1 F1 1.409(15) . ?
B1 F2 1.434(13) . ?
C1X Cl1X 1.761(11) . ?
C1X Cl2X 1.771(10) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?

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
C1 Rh1 N3 78.8(4) . . ?
C1 Rh1 C18 96.1(4) . . ?
N3 Rh1 C18 160.3(3) . . ?
C1 Rh1 C19 100.0(4) . . ?
N3 Rh1 C19 162.8(3) . . ?
C18 Rh1 C19 36.6(3) . . ?
C1 Rh1 C22 161.6(4) . . ?
N3 Rh1 C22 94.6(3) . . ?
C18 Rh1 C22 95.5(4) . . ?
C19 Rh1 C22 81.1(4) . . ?
C1 Rh1 C23 161.8(4) . . ?
N3 Rh1 C23 98.0(3) . . ?
C18 Rh1 C23 80.9(4) . . ?
C19 Rh1 C23 88.3(4) . . ?
C22 Rh1 C23 35.5(3) . . ?
C1 N1 C2 113.7(8) . . ?
C1 N1 C4 119.1(8) . . ?
C2 N1 C4 127.1(8) . . ?
N2 C1 N1 100.8(8) . . ?
N2 C1 Rh1 144.8(7) . . ?
N1 C1 Rh1 114.3(7) . . ?
C1 N2 C3 112.0(8) . . ?
C1 N2 C9 126.3(8) . . ?
C3 N2 C9 121.2(8) . . ?
C3 C2 N1 105.1(9) . . ?
C3 C2 H2 127.5 . . ?
N1 C2 H2 127.5 . . ?
C4 N3 C8 116.3(9) . . ?
C4 N3 Rh1 115.5(7) . . ?
C8 N3 Rh1 128.2(7) . . ?
C2 C3 N2 108.4(9) . . ?
C2 C3 H3 125.8 . . ?
N2 C3 H3 125.8 . . ?
N3 C4 C5 125.4(10) . . ?
N3 C4 N1 112.2(9) . . ?
C5 C4 N1 122.4(10) . . ?
C4 C5 C6 116.9(10) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C7 C6 C5 120.5(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 118.6(10) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 122.4(10) . . ?
N3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C14 125.5(9) . . ?
C10 C9 N2 118.2(9) . . ?
C14 C9 N2 116.1(8) . . ?
C9 C10 C11 115.3(9) . . ?
C9 C10 C15 123.3(9) . . ?
C11 C10 C15 121.4(9) . . ?
C12 C11 C10 123.7(10) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C13 C12 C11 117.1(10) . . ?
C13 C12 C16 120.3(10) . . ?
C11 C12 C16 122.6(9) . . ?
C12 C13 C14 122.4(10) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C9 C14 C13 116.0(9) . . ?
C9 C14 C17 124.3(9) . . ?
C13 C14 C17 119.7(9) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C25 129.0(10) . . ?
C19 C18 Rh1 71.9(6) . . ?
C25 C18 Rh1 109.7(6) . . ?
C19 C18 H18 115.5 . . ?
C25 C18 H18 115.5 . . ?
Rh1 C18 H18 88.2 . . ?
C18 C19 C20 123.3(9) . . ?
C18 C19 Rh1 71.4(6) . . ?
C20 C19 Rh1 113.1(7) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
Rh1 C19 H19 85.5 . . ?
C19 C20 C21 113.0(8) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.9(8) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 125.5(10) . . ?
C23 C22 Rh1 72.9(6) . . ?
C21 C22 Rh1 108.1(6) . . ?
C23 C22 H22 117.2 . . ?
C21 C22 H22 117.2 . . ?
Rh1 C22 H22 88.9 . . ?
C22 C23 C24 124.2(9) . . ?
C22 C23 Rh1 71.6(6) . . ?
C24 C23 Rh1 110.8(7) . . ?
C22 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
Rh1 C23 H23 87.6 . . ?
C23 C24 C25 112.7(8) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C18 C25 C24 111.9(8) . . ?
C18 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C18 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
F3 B1 F4 110.4(10) . . ?
F3 B1 F1 112.1(10) . . ?
F4 B1 F1 108.6(9) . . ?
F3 B1 F2 110.6(9) . . ?
F4 B1 F2 108.3(10) . . ?
F1 B1 F2 106.7(10) . . ?
Cl1X C1X Cl2X 112.3(6) . . ?
Cl1X C1X H1X1 109.1 . . ?
Cl2X C1X H1X1 109.1 . . ?
Cl1X C1X H1X2 109.1 . . ?
Cl2X C1X H1X2 109.1 . . ?
H1X1 C1X H1X2 107.9 . . ?

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
C2 N1 C1 N2 0.2(10) . . . . ?
C4 N1 C1 N2 178.6(8) . . . . ?
C2 N1 C1 Rh1 -176.6(6) . . . . ?
C4 N1 C1 Rh1 1.7(11) . . . . ?
N1 C1 N2 C3 0.3(10) . . . . ?
Rh1 C1 N2 C3 175.3(10) . . . . ?
N1 C1 N2 C9 172.4(8) . . . . ?
Rh1 C1 N2 C9 -12.6(18) . . . . ?
C1 N1 C2 C3 -0.6(11) . . . . ?
C4 N1 C2 C3 -178.8(9) . . . . ?
N1 C2 C3 N2 0.8(11) . . . . ?
C1 N2 C3 C2 -0.7(12) . . . . ?
C9 N2 C3 C2 -173.3(9) . . . . ?
C8 N3 C4 C5 0.7(14) . . . . ?
Rh1 N3 C4 C5 -179.2(7) . . . . ?
C8 N3 C4 N1 -177.7(8) . . . . ?
Rh1 N3 C4 N1 2.4(10) . . . . ?
C1 N1 C4 N3 -2.7(12) . . . . ?
C2 N1 C4 N3 175.4(9) . . . . ?
C1 N1 C4 C5 178.8(9) . . . . ?
C2 N1 C4 C5 -3.1(15) . . . . ?
N3 C4 C5 C6 -0.5(14) . . . . ?
N1 C4 C5 C6 177.8(9) . . . . ?
C4 C5 C6 C7 0.7(14) . . . . ?
C5 C6 C7 C8 -1.2(14) . . . . ?
C4 N3 C8 C7 -1.2(13) . . . . ?
Rh1 N3 C8 C7 178.7(7) . . . . ?
C6 C7 C8 N3 1.5(14) . . . . ?
C1 N2 C9 C10 99.9(11) . . . . ?
C3 N2 C9 C10 -88.6(12) . . . . ?
C1 N2 C9 C14 -85.4(13) . . . . ?
C3 N2 C9 C14 86.0(11) . . . . ?
C14 C9 C10 C11 0.4(15) . . . . ?
N2 C9 C10 C11 174.4(9) . . . . ?
C14 C9 C10 C15 -177.6(9) . . . . ?
N2 C9 C10 C15 -3.5(14) . . . . ?
C9 C10 C11 C12 0.1(15) . . . . ?
C15 C10 C11 C12 178.1(10) . . . . ?
C10 C11 C12 C13 -0.4(16) . . . . ?
C10 C11 C12 C16 -178.4(9) . . . . ?
C11 C12 C13 C14 0.3(15) . . . . ?
C16 C12 C13 C14 178.4(10) . . . . ?
C10 C9 C14 C13 -0.5(15) . . . . ?
N2 C9 C14 C13 -174.6(8) . . . . ?
C10 C9 C14 C17 177.3(9) . . . . ?
N2 C9 C14 C17 3.1(14) . . . . ?
C12 C13 C14 C9 0.1(15) . . . . ?
C12 C13 C14 C17 -177.8(9) . . . . ?
C25 C18 C19 C20 -4.9(16) . . . . ?
Rh1 C18 C19 C20 -106.0(9) . . . . ?
C25 C18 C19 Rh1 101.1(10) . . . . ?
C18 C19 C20 C21 92.7(11) . . . . ?
Rh1 C19 C20 C21 10.3(11) . . . . ?
C19 C20 C21 C22 -31.5(12) . . . . ?
C20 C21 C22 C23 -45.5(14) . . . . ?
C20 C21 C22 Rh1 36.0(10) . . . . ?
C21 C22 C23 C24 -2.7(16) . . . . ?
Rh1 C22 C23 C24 -103.1(10) . . . . ?
C21 C22 C23 Rh1 100.3(9) . . . . ?
C22 C23 C24 C25 94.3(12) . . . . ?
Rh1 C23 C24 C25 12.9(10) . . . . ?
C19 C18 C25 C24 -40.8(14) . . . . ?
Rh1 C18 C25 C24 41.5(10) . . . . ?
C23 C24 C25 C18 -35.9(12) . . . . ?

_refine_diff_density_max         1.518
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.162



