#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:05:43 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717374.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_7717374
loop_
_publ_author_name
'Wehmeyer, Frerk-Ulfert'
'Li, Yinwu'
'Schlossarek, Anne'
'Ke, Zhuofeng'
'Langer, Robert'
_publ_section_title
;
 Evidence of boride-borylene ligand-tautomerism leading to a remote
 C-C-bond and concomitant boryl ligand formation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1039/d4dt02997f
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C36 H29 B N2 O2 P2 Rh, F6 P'
_chemical_formula_sum            'C36 H29 B F6 N2 O2 P3 Rh'
_chemical_formula_weight         842.24
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.859(2)
_cell_length_b                   9.874(2)
_cell_length_c                   33.638(7)
_cell_measurement_reflns_used    21895
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.22
_cell_volume                     3589.2(12)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21091
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.686
_diffrn_reflns_theta_min         1.217
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.532
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+5.5169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5693
_reflns_number_total             6686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02997f13.cif
_cod_data_source_block           frerk1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7717373--7717375.cif.'
_cod_original_cell_volume        3589.2(13)
_cod_database_code               7717374
_shelx_shelxl_version_number     2018/3
_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   0.877
_shelx_estimated_absorpt_t_min   0.774
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C24A(H24A), C9(H9), C4A(H4A), C8A(H8A), C3A(H3A), C6A(H6A),
 C9A(H9A), C11A(H11A), C6(H6), C8(H8), C12A(H12A), C18A(H18A), C10A(H10A),
 C23A(H23A), C5A(H5A), C7(H7), C14A(H14A), C2(H2), C17A(H17A), C3(H3), C4(H4),
 C21A(H21A), C15A(H15A), C16A(H16A), C22A(H22A), C20A(H20A), C5(H5)
;
_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
Rh1 Rh 0.20204(3) 0.52409(3) 0.57558(2) 0.03883(13) Uani 1 1 d . . . . .
P1 P 0.15325(9) 0.70158(11) 0.61469(3) 0.0375(2) Uani 1 1 d . . . . .
P2 P 0.38614(9) 0.42523(12) 0.59562(3) 0.0409(2) Uani 1 1 d . . . . .
P3 P 0.69413(11) 0.58816(13) 0.79468(4) 0.0515(3) Uani 1 1 d . . . . .
F4 F 0.8364(3) 0.6057(4) 0.78852(12) 0.0789(9) Uani 1 1 d . . . . .
F6 F 0.6648(3) 0.7190(4) 0.76830(11) 0.0837(10) Uani 1 1 d . . . . .
N2 N 0.2655(3) 0.3868(4) 0.66036(10) 0.0421(8) Uani 1 1 d . . . . .
O2 O 0.3024(4) 0.7001(4) 0.51026(11) 0.0691(10) Uani 1 1 d . . . . .
F2 F 0.7139(3) 0.6816(5) 0.83340(10) 0.0903(11) Uani 1 1 d . . . . .
N1 N 0.0466(3) 0.4932(4) 0.64884(11) 0.0418(8) Uani 1 1 d . . . . .
O1 O -0.0189(3) 0.3691(4) 0.53450(11) 0.0690(10) Uani 1 1 d . . . . .
F1 F 0.5516(3) 0.5733(5) 0.80047(12) 0.0957(12) Uani 1 1 d . . . . .
C2A C 0.3013(4) 0.7171(5) 0.68742(12) 0.0431(9) Uani 1 1 d . . . . .
H2A H 0.258487 0.640381 0.694294 0.052 Uiso 1 1 calc R U . . .
F5 F 0.6767(4) 0.5006(5) 0.75579(16) 0.1203(18) Uani 1 1 d . . . . .
C24A C 0.5498(4) 0.6304(5) 0.62095(14) 0.0489(10) Uani 1 1 d . . . . .
H24A H 0.499323 0.642041 0.641473 0.059 Uiso 1 1 calc R U . . .
C1 C 0.0452(3) 0.6292(4) 0.64804(11) 0.0395(8) Uani 1 1 d . . . . .
F3 F 0.7247(4) 0.4593(4) 0.82101(18) 0.1194(18) Uani 1 1 d . . . . .
C9 C 0.4823(4) 0.3626(5) 0.67649(13) 0.0493(10) Uani 1 1 d . . . . .
H9 H 0.561618 0.363552 0.668289 0.059 Uiso 1 1 calc R U . . .
C1A C 0.2649(4) 0.7838(4) 0.65126(12) 0.0417(9) Uani 1 1 d . . . . .
C7A C 0.0617(3) 0.8402(4) 0.59098(12) 0.0398(8) Uani 1 1 d . . . . .
C4A C 0.4635(4) 0.8775(6) 0.70357(14) 0.0569(12) Uani 1 1 d . . . . .
H4A H 0.530128 0.908234 0.720662 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2629(4) 0.6322(5) 0.53320(13) 0.0484(10) Uani 1 1 d . . . . .
C8A C 0.0086(4) 0.8202(5) 0.55203(12) 0.0442(9) Uani 1 1 d . . . . .
H8A H 0.026031 0.741421 0.538508 0.053 Uiso 1 1 calc R U . . .
C19A C 0.5261(4) 0.5251(5) 0.59446(13) 0.0449(9) Uani 1 1 d . . . . .
C3A C 0.3994(4) 0.7634(5) 0.71285(13) 0.0504(10) Uani 1 1 d . . . . .
H3A H 0.422580 0.717209 0.736502 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3818(4) 0.3891(4) 0.64918(12) 0.0416(9) Uani 1 1 d . . . . .
C6A C 0.3292(4) 0.8982(5) 0.64197(14) 0.0530(11) Uani 1 1 d . . . . .
H6A H 0.307316 0.943518 0.618082 0.064 Uiso 1 1 calc R U . . .
C9A C -0.0697(4) 0.9159(5) 0.53321(14) 0.0516(11) Uani 1 1 d . . . . .
H9A H -0.104963 0.900605 0.507272 0.062 Uiso 1 1 calc R U . . .
C13A C 0.4286(4) 0.2572(5) 0.57809(13) 0.0466(10) Uani 1 1 d . . . . .
C11A C -0.0428(4) 1.0569(5) 0.59131(16) 0.0543(11) Uani 1 1 d . . . . .
H11A H -0.059955 1.136523 0.604476 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2499(4) 0.3549(5) 0.69877(14) 0.0544(11) Uani 1 1 d . . . . .
H6 H 0.169976 0.349201 0.706325 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4664(4) 0.3350(5) 0.71534(14) 0.0536(11) Uani 1 1 d . . . . .
H8 H 0.534379 0.319253 0.733822 0.064 Uiso 1 1 calc R U . . .
C12A C 0.0359(4) 0.9609(4) 0.61034(14) 0.0478(10) Uani 1 1 d . . . . .
H12A H 0.071731 0.977030 0.636166 0.057 Uiso 1 1 calc R U . . .
C18A C 0.5425(4) 0.1968(5) 0.58987(15) 0.0554(11) Uani 1 1 d . . . . .
H18A H 0.601718 0.243802 0.606333 0.067 Uiso 1 1 calc R U . . .
C10A C -0.0958(4) 1.0341(5) 0.55272(16) 0.0554(11) Uani 1 1 d . . . . .
H10A H -0.148714 1.098098 0.539986 0.066 Uiso 1 1 calc R U . . .
C23A C 0.6475(4) 0.7200(5) 0.61778(16) 0.0557(11) Uani 1 1 d . . . . .
H23A H 0.662819 0.789849 0.636154 0.067 Uiso 1 1 calc R U . . .
C5A C 0.4270(5) 0.9461(6) 0.66823(16) 0.0623(13) Uani 1 1 d . . . . .
H5A H 0.468249 1.024792 0.662049 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3477(5) 0.3308(6) 0.72685(15) 0.0617(13) Uani 1 1 d . . . . .
H7 H 0.334431 0.312030 0.753185 0.074 Uiso 1 1 calc R U . . .
C14A C 0.3420(4) 0.1852(5) 0.55286(14) 0.0543(11) Uani 1 1 d . . . . .
H14A H 0.265978 0.224139 0.544418 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0356(4) 0.7022(5) 0.66909(13) 0.0456(9) Uani 1 1 d . . . . .
H2 H -0.033431 0.796312 0.669176 0.055 Uiso 1 1 calc R U . . .
C17A C 0.5679(5) 0.0678(5) 0.57727(16) 0.0586(12) Uani 1 1 d . . . . .
H17A H 0.643763 0.028113 0.585578 0.070 Uiso 1 1 calc R U . . .
C3 C -0.1202(4) 0.6334(5) 0.69014(13) 0.0503(10) Uani 1 1 d . . . . .
H3 H -0.174430 0.680813 0.704758 0.060 Uiso 1 1 calc R U . . .
C4 C -0.1225(4) 0.4945(5) 0.68900(15) 0.0531(11) Uani 1 1 d . . . . .
H4 H -0.180485 0.446812 0.702053 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0642(5) 0.4294(5) 0.54858(13) 0.0509(10) Uani 1 1 d . . . . .
C21A C 0.6980(5) 0.6006(7) 0.5598(2) 0.0762(17) Uani 1 1 d . . . . .
H21A H 0.747068 0.591334 0.538765 0.091 Uiso 1 1 calc R U . . .
C15A C 0.3693(5) 0.0557(6) 0.54040(16) 0.0655(14) Uani 1 1 d . . . . .
H15A H 0.311210 0.007899 0.523763 0.079 Uiso 1 1 calc R U . . .
B1 B 0.1479(4) 0.4087(5) 0.62697(14) 0.0423(10) Uani 1 1 d . . . . .
C16A C 0.4823(5) -0.0025(6) 0.55257(17) 0.0639(14) Uani 1 1 d . . . . .
H16A H 0.500381 -0.089214 0.544057 0.077 Uiso 1 1 calc R U . . .
C22A C 0.7209(5) 0.7036(6) 0.58706(19) 0.0690(15) Uani 1 1 d . . . . .
H22A H 0.786534 0.762641 0.584709 0.083 Uiso 1 1 calc R U . . .
C20A C 0.6015(5) 0.5102(6) 0.56354(18) 0.0678(15) Uani 1 1 d . . . . .
H20A H 0.587347 0.439587 0.545366 0.081 Uiso 1 1 calc R U . . .
C5 C -0.0383(4) 0.4263(5) 0.66838(14) 0.0500(10) Uani 1 1 d . . . . .
H5 H -0.039610 0.332161 0.667844 0.060 Uiso 1 1 calc R U . . .
H1 H 0.112(4) 0.307(5) 0.6224(12) 0.040(11) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
P2 Rh1 P1 114.00(4) . . ?
C12 Rh1 P1 96.64(13) . . ?
C12 Rh1 P2 95.78(14) . . ?
C12 Rh1 B1 174.78(19) . . ?
C11 Rh1 P1 115.64(15) . . ?
C11 Rh1 P2 123.75(15) . . ?
C11 Rh1 C12 103.07(19) . . ?
C11 Rh1 B1 82.12(19) . . ?
B1 Rh1 P1 81.36(14) . . ?
B1 Rh1 P2 80.74(13) . . ?
C1 P1 Rh1 104.50(14) . . ?
C1A P1 Rh1 123.47(14) . . ?
C1A P1 C1 100.48(18) . . ?
C7A P1 Rh1 118.03(14) . . ?
C7A P1 C1 101.78(18) . . ?
C7A P1 C1A 104.9(2) . . ?
C19A P2 Rh1 118.38(15) . . ?
C19A P2 C10 103.2(2) . . ?
C19A P2 C13A 104.3(2) . . ?
C10 P2 Rh1 105.53(13) . . ?
C13A P2 Rh1 122.41(15) . . ?
C13A P2 C10 99.8(2) . . ?
F4 P3 F2 89.4(2) . . ?
F6 P3 F4 89.0(2) . . ?
F6 P3 F2 89.4(2) . . ?
F6 P3 F1 90.0(2) . . ?
F1 P3 F4 178.9(2) . . ?
F1 P3 F2 90.5(2) . . ?
F5 P3 F4 89.4(2) . . ?
F5 P3 F6 88.9(3) . . ?
F5 P3 F2 177.9(3) . . ?
F5 P3 F1 90.7(2) . . ?
F5 P3 F3 91.4(3) . . ?
F3 P3 F4 90.4(2) . . ?
F3 P3 F6 179.3(3) . . ?
F3 P3 F2 90.2(3) . . ?
F3 P3 F1 90.6(2) . . ?
C10 N2 C6 118.4(4) . . ?
C10 N2 B1 119.7(3) . . ?
C6 N2 B1 121.6(3) . . ?
C1 N1 B1 120.9(3) . . ?
C1 N1 C5 119.4(4) . . ?
C5 N1 B1 119.7(4) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C3A C2A C1A 121.1(4) . . ?
C19A C24A H24A 119.2 . . ?
C19A C24A C23A 121.7(4) . . ?
C23A C24A H24A 119.2 . . ?
N1 C1 P1 113.1(3) . . ?
N1 C1 C2 121.1(4) . . ?
C2 C1 P1 125.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C2A C1A P1 119.1(3) . . ?
C6A C1A P1 121.8(3) . . ?
C6A C1A C2A 118.3(4) . . ?
C8A C7A P1 117.5(3) . . ?
C8A C7A C12A 118.3(4) . . ?
C12A C7A P1 124.0(3) . . ?
C3A C4A H4A 120.5 . . ?
C3A C4A C5A 119.0(4) . . ?
C5A C4A H4A 120.5 . . ?
O2 C12 Rh1 175.7(4) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.9(4) . . ?
C9A C8A H8A 119.6 . . ?
C24A C19A P2 120.0(3) . . ?
C24A C19A C20A 118.5(4) . . ?
C20A C19A P2 120.9(4) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(4) . . ?
C4A C3A H3A 119.7 . . ?
N2 C10 P2 112.9(3) . . ?
N2 C10 C9 120.7(4) . . ?
C9 C10 P2 126.4(3) . . ?
C1A C6A H6A 119.8 . . ?
C1A C6A C5A 120.3(5) . . ?
C5A C6A H6A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C8A C9A C10A 120.4(4) . . ?
C10A C9A H9A 119.8 . . ?
C18A C13A P2 122.6(4) . . ?
C18A C13A C14A 118.6(4) . . ?
C14A C13A P2 118.7(3) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0(5) . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C7 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.0(4) . . ?
C7 C8 H8 120.5 . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A C7A 120.6(4) . . ?
C11A C12A H12A 119.7 . . ?
C13A C18A H18A 119.8 . . ?
C17A C18A C13A 120.4(5) . . ?
C17A C18A H18A 119.8 . . ?
C9A C10A C11A 119.8(5) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A C24A 119.0(5) . . ?
C22A C23A H23A 120.5 . . ?
C4A C5A C6A 120.7(5) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.1(4) . . ?
C15A C14A H14A 119.9 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A C18A 120.6(5) . . ?
C16A C17A H17A 119.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
O1 C11 Rh1 176.0(4) . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.1(5) . . ?
C20A C21A H21A 120.0 . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.3(5) . . ?
C16A C15A H15A 119.8 . . ?
Rh1 B1 H1 119(2) . . ?
N2 B1 Rh1 111.0(3) . . ?
N2 B1 H1 103(2) . . ?
N1 B1 Rh1 109.7(3) . . ?
N1 B1 N2 106.1(3) . . ?
N1 B1 H1 107(2) . . ?
C17A C16A C15A 119.9(5) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C23A C22A C21A 120.5(5) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.2(5) . . ?
C21A C20A H20A 119.9 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
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 P1 2.2849(11) . ?
Rh1 P2 2.2667(12) . ?
Rh1 C12 1.948(5) . ?
Rh1 C11 1.916(5) . ?
Rh1 B1 2.198(5) . ?
P1 C1 1.845(4) . ?
P1 C1A 1.830(4) . ?
P1 C7A 1.828(4) . ?
P2 C19A 1.816(4) . ?
P2 C10 1.842(4) . ?
P2 C13A 1.835(5) . ?
P3 F4 1.588(3) . ?
P3 F6 1.582(3) . ?
P3 F2 1.594(4) . ?
P3 F1 1.586(3) . ?
P3 F5 1.564(4) . ?
P3 F3 1.567(4) . ?
N2 C10 1.353(5) . ?
N2 C6 1.357(6) . ?
N2 B1 1.630(6) . ?
O2 C12 1.137(6) . ?
N1 C1 1.343(6) . ?
N1 B1 1.615(6) . ?
N1 C5 1.355(5) . ?
O1 C11 1.144(6) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.405(6) . ?
C2A C3A 1.377(6) . ?
C24A H24A 0.9300 . ?
C24A C19A 1.377(6) . ?
C24A C23A 1.393(6) . ?
C1 C2 1.383(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C9 C8 1.362(6) . ?
C1A C6A 1.380(6) . ?
C7A C8A 1.392(6) . ?
C7A C12A 1.400(6) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.375(7) . ?
C4A C5A 1.392(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.382(6) . ?
C19A C20A 1.394(6) . ?
C3A H3A 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.396(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.382(7) . ?
C13A C18A 1.396(6) . ?
C13A C14A 1.397(7) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.390(7) . ?
C11A C10A 1.385(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(7) . ?
C12A H12A 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.378(7) . ?
C10A H10A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.375(7) . ?
C5A H5A 0.9300 . ?
C7 H7 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.386(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.377(9) . ?
C21A C20A 1.391(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.380(8) . ?
B1 H1 1.08(5) . ?
C16A H16A 0.9300 . ?
C22A H22A 0.9300 . ?
C20A H20A 0.9300 . ?
C5 H5 0.9300 . ?
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
Rh1 P1 C1 N1 15.9(3) . . . . ?
Rh1 P1 C1 C2 -160.9(3) . . . . ?
Rh1 P1 C1A C2A -74.9(3) . . . . ?
Rh1 P1 C1A C6A 94.5(4) . . . . ?
Rh1 P1 C7A C8A 10.8(4) . . . . ?
Rh1 P1 C7A C12A -173.3(3) . . . . ?
Rh1 P2 C19A C24A 69.5(4) . . . . ?
Rh1 P2 C19A C20A -101.1(4) . . . . ?
Rh1 P2 C10 N2 19.9(3) . . . . ?
Rh1 P2 C10 C9 -161.8(4) . . . . ?
Rh1 P2 C13A C18A 179.0(3) . . . . ?
Rh1 P2 C13A C14A -2.9(4) . . . . ?
P1 C1 C2 C3 173.9(3) . . . . ?
P1 C1A C6A C5A -170.0(4) . . . . ?
P1 C7A C8A C9A 174.9(3) . . . . ?
P1 C7A C12A C11A -174.7(4) . . . . ?
P2 C19A C20A C21A 170.5(5) . . . . ?
P2 C13A C18A C17A 177.1(4) . . . . ?
P2 C13A C14A C15A -177.4(4) . . . . ?
N2 C6 C7 C8 -2.1(8) . . . . ?
N1 C1 C2 C3 -2.6(6) . . . . ?
C2A C1A C6A C5A -0.6(7) . . . . ?
C24A C19A C20A C21A -0.2(9) . . . . ?
C24A C23A C22A C21A 0.2(9) . . . . ?
C1 P1 C1A C2A 40.4(4) . . . . ?
C1 P1 C1A C6A -150.2(4) . . . . ?
C1 P1 C7A C8A -102.9(3) . . . . ?
C1 P1 C7A C12A 73.1(4) . . . . ?
C1 N1 B1 Rh1 -29.3(5) . . . . ?
C1 N1 B1 N2 90.7(4) . . . . ?
C1 N1 C5 C4 -3.0(7) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C9 C8 C7 C6 -0.1(8) . . . . ?
C1A P1 C1 N1 -113.0(3) . . . . ?
C1A P1 C1 C2 70.3(4) . . . . ?
C1A P1 C7A C8A 152.8(3) . . . . ?
C1A P1 C7A C12A -31.2(4) . . . . ?
C1A C2A C3A C4A 0.7(7) . . . . ?
C1A C6A C5A C4A 1.9(8) . . . . ?
C7A P1 C1 N1 139.2(3) . . . . ?
C7A P1 C1 C2 -37.5(4) . . . . ?
C7A P1 C1A C2A 145.8(3) . . . . ?
C7A P1 C1A C6A -44.9(4) . . . . ?
C7A C8A C9A C10A 0.6(7) . . . . ?
C8A C7A C12A C11A 1.3(6) . . . . ?
C8A C9A C10A C11A 0.2(7) . . . . ?
C19A P2 C10 N2 144.8(3) . . . . ?
C19A P2 C10 C9 -36.9(5) . . . . ?
C19A P2 C13A C18A 41.0(4) . . . . ?
C19A P2 C13A C14A -140.9(4) . . . . ?
C19A C24A C23A C22A 0.9(7) . . . . ?
C3A C2A C1A P1 169.1(3) . . . . ?
C3A C2A C1A C6A -0.6(6) . . . . ?
C3A C4A C5A C6A -1.8(8) . . . . ?
C10 P2 C19A C24A -46.6(4) . . . . ?
C10 P2 C19A C20A 142.8(4) . . . . ?
C10 P2 C13A C18A -65.4(4) . . . . ?
C10 P2 C13A C14A 112.7(4) . . . . ?
C10 N2 C6 C7 2.9(7) . . . . ?
C10 N2 B1 Rh1 -25.1(5) . . . . ?
C10 N2 B1 N1 -144.2(4) . . . . ?
C10 C9 C8 C7 1.5(8) . . . . ?
C13A P2 C19A C24A -150.5(4) . . . . ?
C13A P2 C19A C20A 38.9(5) . . . . ?
C13A P2 C10 N2 -107.9(3) . . . . ?
C13A P2 C10 C9 70.4(4) . . . . ?
C13A C18A C17A C16A 0.8(8) . . . . ?
C13A C14A C15A C16A -0.4(9) . . . . ?
C6 N2 C10 P2 176.9(3) . . . . ?
C6 N2 C10 C9 -1.4(6) . . . . ?
C6 N2 B1 Rh1 160.5(4) . . . . ?
C6 N2 B1 N1 41.4(5) . . . . ?
C8 C9 C10 P2 -178.9(4) . . . . ?
C8 C9 C10 N2 -0.7(7) . . . . ?
C12A C7A C8A C9A -1.3(6) . . . . ?
C12A C11A C10A C9A -0.2(7) . . . . ?
C18A C13A C14A C15A 0.8(7) . . . . ?
C18A C17A C16A C15A -0.4(8) . . . . ?
C10A C11A C12A C7A -0.5(7) . . . . ?
C23A C24A C19A P2 -171.7(4) . . . . ?
C23A C24A C19A C20A -0.9(7) . . . . ?
C5A C4A C3A C2A 0.5(7) . . . . ?
C14A C13A C18A C17A -1.0(7) . . . . ?
C14A C15A C16A C17A 0.3(9) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 N1 -0.5(7) . . . . ?
B1 N2 C10 P2 2.4(5) . . . . ?
B1 N2 C10 C9 -176.0(4) . . . . ?
B1 N2 C6 C7 177.3(5) . . . . ?
B1 N1 C1 P1 7.8(5) . . . . ?
B1 N1 C1 C2 -175.3(4) . . . . ?
B1 N1 C5 C4 176.9(4) . . . . ?
C22A C21A C20A C19A 1.3(10) . . . . ?
C20A C21A C22A C23A -1.3(10) . . . . ?
C5 N1 C1 P1 -172.4(3) . . . . ?
C5 N1 C1 C2 4.5(6) . . . . ?
C5 N1 B1 Rh1 150.8(3) . . . . ?
C5 N1 B1 N2 -89.2(4) . . . . ?
