# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_frerk1
_database_code_depnum_ccdc_archive 'CCDC 2385381'
loop_
_audit_author_name
_audit_author_address
'Frerk-Ulfert Wehmeyer'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 B N2 P2, F6 P'
_chemical_formula_sum            'C34 H30 B F6 N2 P3'
_chemical_formula_weight         684.32
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.456(2)
_cell_length_b                   10.633(2)
_cell_length_c                   16.833(3)
_cell_angle_alpha                83.37(3)
_cell_angle_beta                 77.74(3)
_cell_angle_gamma                62.19(3)
_cell_volume                     1617.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    269
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.166
_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 0.996
_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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5488
_reflns_number_total             6334
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.042
_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)+(0.0502P)²+0.6728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C2A(H2A), C18A(H18A), C12A(H12A), C9(H9), C14A(H14A),
 C6A(H6A), C3A(H3A), C8A(H8A), C7(H7), C4A(H4A), C5A(H5A), C20A(H20A), C8(H8),
 C15A(H15A), C16A(H16A), C3(H3), C5(H5), C4(H4), C24A(H24A), C10A(H10A),
 C17A(H17A), C11A(H11A), C21A(H21A), C9A(H9A), C22A(H22A), C23A(H23A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.64390(5) 0.51685(4) 0.76423(3) 0.02860(11) Uani 1 1 d . . . . .
P2 P 0.35242(5) 0.37313(4) 0.65483(2) 0.02929(11) Uani 1 1 d . . . . .
P3 P 0.80516(5) -0.05604(5) 0.87011(3) 0.03289(12) Uani 1 1 d . . . . .
F6 F 0.88303(16) 0.01809(15) 0.80521(8) 0.0606(3) Uani 1 1 d . . . . .
F1 F 0.89658(16) -0.05459(17) 0.93384(9) 0.0679(4) Uani 1 1 d . . . . .
N2 N 0.33537(14) 0.48764(14) 0.79850(8) 0.0277(3) Uani 1 1 d . . . . .
F2 F 0.67906(15) 0.09467(14) 0.90147(10) 0.0698(4) Uani 1 1 d . . . . .
F3 F 0.72811(17) -0.13180(17) 0.93575(9) 0.0709(4) Uani 1 1 d . . . . .
F4 F 0.71054(18) -0.05567(17) 0.80767(9) 0.0709(4) Uani 1 1 d . . . . .
N1 N 0.35459(15) 0.71965(14) 0.79497(8) 0.0291(3) Uani 1 1 d . . . . .
F5 F 0.93223(17) -0.20666(14) 0.84127(11) 0.0762(5) Uani 1 1 d . . . . .
C1A C 0.77553(18) 0.46544(17) 0.83293(10) 0.0297(3) Uani 1 1 d . . . . .
C6 C 0.32125(19) 0.4916(2) 0.87988(10) 0.0343(4) Uani 1 1 d . . . . .
H6 H 0.301829 0.575670 0.902698 0.041 Uiso 1 1 calc R U . . .
C7A C 0.71228(17) 0.60023(17) 0.67583(10) 0.0296(3) Uani 1 1 d . . . . .
C13A C 0.54783(18) 0.29042(17) 0.60972(10) 0.0298(3) Uani 1 1 d . . . . .
C2 C 0.5038(2) 0.76251(18) 0.86539(10) 0.0347(4) Uani 1 1 d . . . . .
H2 H 0.595391 0.736083 0.878236 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35804(17) 0.36680(17) 0.76471(9) 0.0282(3) Uani 1 1 d . . . . .
C19A C 0.30306(19) 0.22869(19) 0.65399(10) 0.0328(4) Uani 1 1 d . . . . .
C2A C 0.86874(18) 0.52453(18) 0.83524(10) 0.0330(4) Uani 1 1 d . . . . .
H2A H 0.864957 0.600572 0.800687 0.040 Uiso 1 1 calc R U . . .
C18A C 0.5823(2) 0.31932(18) 0.52721(10) 0.0354(4) Uani 1 1 d . . . . .
H18A H 0.507176 0.377770 0.498936 0.042 Uiso 1 1 calc R U . . .
C1 C 0.49017(18) 0.68100(17) 0.81273(9) 0.0284(3) Uani 1 1 d . . . . .
C12A C 0.76075(19) 0.5274(2) 0.60307(11) 0.0365(4) Uani 1 1 d . . . . .
H12A H 0.756453 0.442254 0.601875 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3730(2) 0.24879(19) 0.81425(11) 0.0357(4) Uani 1 1 d . . . . .
H9 H 0.389478 0.165795 0.791383 0.043 Uiso 1 1 calc R U . . .
C14A C 0.66195(19) 0.20080(19) 0.65080(11) 0.0347(4) Uani 1 1 d . . . . .
H14A H 0.641192 0.180144 0.705806 0.042 Uiso 1 1 calc R U . . .
C6A C 0.7853(2) 0.34966(18) 0.88457(11) 0.0365(4) Uani 1 1 d . . . . .
H6A H 0.724467 0.308413 0.883436 0.044 Uiso 1 1 calc R U . . .
C3A C 0.96738(19) 0.4706(2) 0.88885(11) 0.0378(4) Uani 1 1 d . . . . .
H3A H 1.028195 0.511556 0.890600 0.045 Uiso 1 1 calc R U . . .
C8A C 0.7181(2) 0.72859(19) 0.67594(11) 0.0376(4) Uani 1 1 d . . . . .
H8A H 0.684591 0.779319 0.723723 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3343(2) 0.3770(2) 0.93043(10) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.323356 0.383507 0.986317 0.045 Uiso 1 1 calc R U . . .
C4A C 0.9755(2) 0.3560(2) 0.93969(11) 0.0403(4) Uani 1 1 d . . . . .
H4A H 1.041990 0.319727 0.975296 0.048 Uiso 1 1 calc R U . . .
C5A C 0.8847(2) 0.29578(19) 0.93739(12) 0.0417(4) Uani 1 1 d . . . . .
H5A H 0.890268 0.218696 0.971431 0.050 Uiso 1 1 calc R U . . .
C20A C 0.1575(2) 0.2594(2) 0.68630(11) 0.0422(4) Uani 1 1 d . . . . .
H20A H 0.092637 0.348321 0.708093 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3636(2) 0.2529(2) 0.89706(11) 0.0386(4) Uani 1 1 d . . . . .
H8 H 0.377151 0.172468 0.929672 0.046 Uiso 1 1 calc R U . . .
C15A C 0.8059(2) 0.1426(2) 0.60978(12) 0.0402(4) Uani 1 1 d . . . . .
H15A H 0.881311 0.081808 0.637329 0.048 Uiso 1 1 calc R U . . .
C16A C 0.8390(2) 0.1738(2) 0.52846(12) 0.0426(4) Uani 1 1 d . . . . .
H16A H 0.936293 0.135556 0.501747 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3827(2) 0.88355(19) 0.89951(11) 0.0401(4) Uani 1 1 d . . . . .
H3 H 0.392058 0.937108 0.935797 0.048 Uiso 1 1 calc R U . . .
C5 C 0.23772(19) 0.83918(19) 0.82649(11) 0.0365(4) Uani 1 1 d . . . . .
H5 H 0.146947 0.865860 0.812507 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2487(2) 0.92271(19) 0.87863(12) 0.0425(4) Uani 1 1 d . . . . .
H4 H 0.166495 1.004655 0.899514 0.051 Uiso 1 1 calc R U . . .
C24A C 0.3971(2) 0.0968(2) 0.61992(13) 0.0430(4) Uani 1 1 d . . . . .
H24A H 0.494361 0.074857 0.597740 0.052 Uiso 1 1 calc R U . . .
C10A C 0.8221(2) 0.7072(2) 0.53382(12) 0.0466(5) Uani 1 1 d . . . . .
H10A H 0.859558 0.742504 0.486475 0.056 Uiso 1 1 calc R U . . .
C17A C 0.7272(2) 0.2621(2) 0.48670(11) 0.0417(4) Uani 1 1 d . . . . .
H17A H 0.748944 0.282947 0.431818 0.050 Uiso 1 1 calc R U . . .
C11A C 0.8152(2) 0.5811(2) 0.53269(11) 0.0456(5) Uani 1 1 d . . . . .
H11A H 0.847213 0.531867 0.484428 0.055 Uiso 1 1 calc R U . . .
C21A C 0.1087(2) 0.1588(3) 0.68623(12) 0.0494(5) Uani 1 1 d . . . . .
H21A H 0.012289 0.179241 0.709507 0.059 Uiso 1 1 calc R U . . .
C9A C 0.7736(2) 0.7809(2) 0.60507(12) 0.0446(4) Uani 1 1 d . . . . .
H9A H 0.778143 0.866094 0.605652 0.054 Uiso 1 1 calc R U . . .
C22A C 0.2030(3) 0.0283(2) 0.65166(13) 0.0504(5) Uani 1 1 d . . . . .
H22A H 0.169613 -0.038586 0.650585 0.060 Uiso 1 1 calc R U . . .
B1 B 0.3268(2) 0.6229(2) 0.74219(11) 0.0304(4) Uani 1 1 d . . . . .
C23A C 0.3463(2) -0.0029(2) 0.61885(14) 0.0505(5) Uani 1 1 d . . . . .
H23A H 0.409765 -0.091144 0.595768 0.061 Uiso 1 1 calc R U . . .
H1A H 0.415(2) 0.583(2) 0.6886(11) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.212(2) 0.689(2) 0.7271(12) 0.037(5) Uiso 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
P1 C1A 1.8327(18) . ?
P1 C7A 1.8294(18) . ?
P1 C1 1.8575(19) . ?
P2 C13A 1.8284(19) . ?
P2 C10 1.8555(16) . ?
P2 C19A 1.8366(18) . ?
P3 F6 1.5811(13) . ?
P3 F1 1.5867(14) . ?
P3 F2 1.5853(15) . ?
P3 F3 1.5940(14) . ?
P3 F4 1.5877(14) . ?
P3 F5 1.5768(15) . ?
N2 C6 1.350(2) . ?
N2 C10 1.363(2) . ?
N2 B1 1.605(2) . ?
N1 C1 1.370(2) . ?
N1 C5 1.350(2) . ?
N1 B1 1.591(2) . ?
C1A C2A 1.393(2) . ?
C1A C6A 1.398(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(3) . ?
C7A C12A 1.395(2) . ?
C7A C8A 1.394(2) . ?
C13A C18A 1.395(2) . ?
C13A C14A 1.395(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(2) . ?
C2 C3 1.390(3) . ?
C10 C9 1.388(2) . ?
C19A C20A 1.394(3) . ?
C19A C24A 1.386(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.390(2) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.388(3) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.381(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.383(3) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.385(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.385(3) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(3) . ?
C5A H5A 0.9300 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.383(3) . ?
C8 H8 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.380(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(3) . ?
C4 H4 0.9300 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.394(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.379(3) . ?
C10A C9A 1.378(3) . ?
C17A H17A 0.9300 . ?
C11A H11A 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.380(3) . ?
C9A H9A 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.373(3) . ?
B1 H1A 1.100(19) . ?
B1 H1B 1.14(2) . ?
C23A H23A 0.9300 . ?

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
C1A P1 C1 101.28(8) . . ?
C7A P1 C1A 105.24(8) . . ?
C7A P1 C1 98.19(8) . . ?
C13A P2 C10 101.94(8) . . ?
C13A P2 C19A 102.60(8) . . ?
C19A P2 C10 98.61(8) . . ?
F6 P3 F1 89.20(8) . . ?
F6 P3 F2 90.46(9) . . ?
F6 P3 F3 179.47(9) . . ?
F6 P3 F4 91.48(8) . . ?
F1 P3 F3 90.44(9) . . ?
F1 P3 F4 178.78(9) . . ?
F2 P3 F1 89.04(9) . . ?
F2 P3 F3 89.93(9) . . ?
F2 P3 F4 89.93(9) . . ?
F4 P3 F3 88.89(8) . . ?
F5 P3 F6 90.10(9) . . ?
F5 P3 F1 89.44(10) . . ?
F5 P3 F2 178.37(10) . . ?
F5 P3 F3 89.51(9) . . ?
F5 P3 F4 91.58(10) . . ?
C6 N2 C10 119.07(14) . . ?
C6 N2 B1 120.49(14) . . ?
C10 N2 B1 120.43(13) . . ?
C1 N1 B1 122.12(14) . . ?
C5 N1 C1 119.86(15) . . ?
C5 N1 B1 117.91(14) . . ?
C2A C1A P1 126.83(13) . . ?
C2A C1A C6A 118.59(16) . . ?
C6A C1A P1 114.49(13) . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C7 122.88(17) . . ?
C7 C6 H6 118.6 . . ?
C12A C7A P1 115.82(13) . . ?
C8A C7A P1 125.41(13) . . ?
C8A C7A C12A 118.77(16) . . ?
C18A C13A P2 116.03(13) . . ?
C18A C13A C14A 118.67(16) . . ?
C14A C13A P2 125.29(13) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.91(17) . . ?
C3 C2 H2 119.5 . . ?
N2 C10 P2 117.77(12) . . ?
N2 C10 C9 119.26(15) . . ?
C9 C10 P2 122.78(13) . . ?
C20A C19A P2 116.34(14) . . ?
C24A C19A P2 124.74(14) . . ?
C24A C19A C20A 118.82(17) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.40(16) . . ?
C3A C2A H2A 119.8 . . ?
C13A C18A H18A 119.5 . . ?
C17A C18A C13A 120.94(17) . . ?
C17A C18A H18A 119.5 . . ?
N1 C1 P1 116.22(12) . . ?
N1 C1 C2 119.16(15) . . ?
C2 C1 P1 124.61(13) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A C7A 120.42(18) . . ?
C11A C12A H12A 119.8 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.89(17) . . ?
C8 C9 H9 119.6 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.08(17) . . ?
C15A C14A H14A 120.0 . . ?
C1A C6A H6A 119.7 . . ?
C5A C6A C1A 120.65(17) . . ?
C5A C6A H6A 119.7 . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.27(18) . . ?
C4A C3A H3A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C9A C8A C7A 120.27(17) . . ?
C9A C8A H8A 119.9 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.72(16) . . ?
C8 C7 H7 120.6 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.83(17) . . ?
C5A C4A H4A 120.1 . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A C6A 120.25(17) . . ?
C4A C5A H5A 119.9 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.63(19) . . ?
C21A C20A H20A 119.7 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.07(17) . . ?
C7 C8 H8 120.5 . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A C14A 120.76(18) . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 119.94(18) . . ?
C17A C16A H16A 120.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.80(17) . . ?
C4 C3 H3 120.6 . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 122.05(17) . . ?
C4 C5 H5 119.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.15(17) . . ?
C5 C4 H4 120.4 . . ?
C19A C24A H24A 119.9 . . ?
C19A C24A C23A 120.13(19) . . ?
C23A C24A H24A 119.9 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.01(19) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A C18A 119.60(17) . . ?
C16A C17A H17A 120.2 . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A C12A 120.25(18) . . ?
C10A C11A H11A 119.9 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0(2) . . ?
C22A C21A H21A 120.0 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.26(19) . . ?
C10A C9A H9A 119.9 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 119.95(19) . . ?
C23A C22A H22A 120.0 . . ?
N2 B1 H1A 107.5(10) . . ?
N2 B1 H1B 111.0(10) . . ?
N1 B1 N2 106.44(13) . . ?
N1 B1 H1A 110.5(10) . . ?
N1 B1 H1B 106.9(10) . . ?
H1A B1 H1B 114.2(14) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A C24A 120.4(2) . . ?
C22A C23A H23A 119.8 . . ?

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
P1 C1A C2A C3A -177.45(13) . . . . ?
P1 C1A C6A C5A 177.38(14) . . . . ?
P1 C7A C12A C11A -179.71(14) . . . . ?
P1 C7A C8A C9A 179.42(14) . . . . ?
P2 C13A C18A C17A -179.97(14) . . . . ?
P2 C13A C14A C15A 179.02(14) . . . . ?
P2 C10 C9 C8 -174.23(14) . . . . ?
P2 C19A C20A C21A 178.13(15) . . . . ?
P2 C19A C24A C23A -176.67(16) . . . . ?
N2 C6 C7 C8 0.4(3) . . . . ?
N2 C10 C9 C8 0.7(3) . . . . ?
N1 C5 C4 C3 0.0(3) . . . . ?
C1A P1 C7A C12A 113.60(14) . . . . ?
C1A P1 C7A C8A -66.93(17) . . . . ?
C1A P1 C1 N1 -157.55(12) . . . . ?
C1A P1 C1 C2 21.20(16) . . . . ?
C1A C2A C3A C4A 1.0(3) . . . . ?
C1A C6A C5A C4A 0.0(3) . . . . ?
C6 N2 C10 P2 172.13(12) . . . . ?
C6 N2 C10 C9 -3.0(2) . . . . ?
C6 N2 B1 N1 18.4(2) . . . . ?
C6 C7 C8 C9 -2.7(3) . . . . ?
C7A P1 C1A C2A 23.48(17) . . . . ?
C7A P1 C1A C6A -153.02(13) . . . . ?
C7A P1 C1 N1 95.02(13) . . . . ?
C7A P1 C1 C2 -86.23(16) . . . . ?
C7A C12A C11A C10A 0.0(3) . . . . ?
C7A C8A C9A C10A 0.7(3) . . . . ?
C13A P2 C10 N2 99.85(13) . . . . ?
C13A P2 C10 C9 -85.18(15) . . . . ?
C13A P2 C19A C20A 179.27(13) . . . . ?
C13A P2 C19A C24A -4.45(17) . . . . ?
C13A C18A C17A C16A 0.7(3) . . . . ?
C13A C14A C15A C16A 1.0(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C10 P2 C13A C18A -159.82(13) . . . . ?
C10 P2 C13A C14A 21.21(16) . . . . ?
C10 P2 C19A C20A 74.89(15) . . . . ?
C10 P2 C19A C24A -108.82(17) . . . . ?
C10 N2 C6 C7 2.6(3) . . . . ?
C10 N2 B1 N1 -161.16(13) . . . . ?
C10 C9 C8 C7 2.2(3) . . . . ?
C19A P2 C13A C18A 98.41(14) . . . . ?
C19A P2 C13A C14A -80.55(16) . . . . ?
C19A P2 C10 N2 -155.23(13) . . . . ?
C19A P2 C10 C9 19.74(16) . . . . ?
C19A C20A C21A C22A -2.1(3) . . . . ?
C19A C24A C23A C22A -0.2(3) . . . . ?
C2A C1A C6A C5A 0.6(3) . . . . ?
C2A C3A C4A C5A -0.4(3) . . . . ?
C18A C13A C14A C15A 0.1(3) . . . . ?
C1 P1 C1A C2A -78.34(16) . . . . ?
C1 P1 C1A C6A 105.16(14) . . . . ?
C1 P1 C7A C12A -142.27(13) . . . . ?
C1 P1 C7A C8A 37.19(16) . . . . ?
C1 N1 C5 C4 -2.1(3) . . . . ?
C1 N1 B1 N2 71.71(18) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C12A C7A C8A C9A -1.1(3) . . . . ?
C14A C13A C18A C17A -0.9(3) . . . . ?
C14A C15A C16A C17A -1.2(3) . . . . ?
C6A C1A C2A C3A -1.1(3) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
C8A C7A C12A C11A 0.8(3) . . . . ?
C20A C19A C24A C23A -0.5(3) . . . . ?
C20A C21A C22A C23A 1.4(3) . . . . ?
C15A C16A C17A C18A 0.4(3) . . . . ?
C3 C2 C1 P1 -179.55(14) . . . . ?
C3 C2 C1 N1 -0.8(3) . . . . ?
C5 N1 C1 P1 -178.67(12) . . . . ?
C5 N1 C1 C2 2.5(2) . . . . ?
C5 N1 B1 N2 -104.49(16) . . . . ?
C24A C19A C20A C21A 1.6(3) . . . . ?
C11A C10A C9A C8A 0.2(3) . . . . ?
C21A C22A C23A C24A -0.2(3) . . . . ?
C9A C10A C11A C12A -0.5(3) . . . . ?
B1 N2 C6 C7 -176.98(16) . . . . ?
B1 N2 C10 P2 -8.32(19) . . . . ?
B1 N2 C10 C9 176.53(15) . . . . ?
B1 N1 C1 P1 5.2(2) . . . . ?
B1 N1 C1 C2 -173.62(15) . . . . ?
B1 N1 C5 C4 174.19(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_frerk1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2385382'
loop_
_audit_author_name
_audit_author_address
'Frerk-Ulfert Wehmeyer'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.859(2)
_cell_length_b                   9.874(2)
_cell_length_c                   33.638(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.65(3)
_cell_angle_gamma                90
_cell_volume                     3589.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21895
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.22
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.774
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             6686
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.532
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.073
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_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 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_frerk3
_database_code_depnum_ccdc_archive 'CCDC 2385383'
loop_
_audit_author_name
_audit_author_address
'Frerk-Ulfert Wehmeyer'
;MLU Halle Wittenberg
Germany
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 B N2 O2 P2 Rh'
_chemical_formula_sum            'C36 H28 B N2 O2 P2 Rh'
_chemical_formula_weight         696.26
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.217(6)
_cell_length_b                   14.648(3)
_cell_length_c                   17.297(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.60(3)
_cell_angle_gamma                90
_cell_volume                     6722(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    269
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         1.535
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5891
_reflns_number_total             6598
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+4.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6A(H6A), C8(H8), C24A(H24A), C7(H7), C14A(H14A), C9(H9), C4(H4),
 C2A(H2A), C3A(H3A), C23A(H23A), C3(H3), C18A(H18A), C5A(H5A), C15A(H15A),
 C4A(H4A), C16A(H16A), C22A(H22A), C17A(H17A), C12A(H12A), C8A(H8A), C20A(H20A),
  C9A(H9A), C21A(H21A), C10A(H10A), C11A(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36971(2) 0.30212(2) 0.38520(2) 0.02245(5) Uani 1 1 d . . . . .
P1 P 0.35820(2) 0.14865(3) 0.39917(3) 0.02328(9) Uani 1 1 d . . . . .
P2 P 0.35652(2) 0.37026(3) 0.25638(3) 0.02367(9) Uani 1 1 d . . . . .
N2 N 0.26101(5) 0.34138(9) 0.21167(8) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.27149(5) 0.19138(9) 0.26417(9) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.48520(5) 0.30690(14) 0.47456(11) 0.0652(5) Uani 1 1 d . . . . .
C7A C 0.34800(7) 0.11597(11) 0.49159(11) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.34591(7) 0.41817(12) 0.50726(10) 0.0626(5) Uani 1 1 d . . . . .
C10 C 0.29105(6) 0.35381(10) 0.17195(11) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.29786(6) 0.11605(11) 0.30358(10) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.27944(6) 0.03244(11) 0.26479(11) 0.0302(3) Uani 1 1 d . . . . .
H2 H 0.296251 -0.021036 0.292108 0.036 Uiso 1 1 calc R U . . .
C1A C 0.40042(6) 0.05775(11) 0.40056(11) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.22977(6) 0.19041(11) 0.18535(11) 0.0264(3) Uani 1 1 d . . . . .
C6A C 0.39653(7) -0.03203(12) 0.42430(12) 0.0351(4) Uani 1 1 d . . . . .
H6A H 0.372701 -0.046544 0.441830 0.042 Uiso 1 1 calc R U . . .
C19A C 0.39171(6) 0.32995(12) 0.20110(11) 0.0308(3) Uani 1 1 d . . . . .
C8 C 0.22001(7) 0.33617(12) 0.02741(11) 0.0356(4) Uani 1 1 d . . . . .
H8 H 0.205981 0.345459 -0.032964 0.043 Uiso 1 1 calc R U . . .
C24A C 0.39429(7) 0.23594(13) 0.19185(12) 0.0363(4) Uani 1 1 d . . . . .
H24A H 0.377219 0.197180 0.211146 0.044 Uiso 1 1 calc R U . . .
C6 C 0.21376(6) 0.28964(11) 0.15818(11) 0.0286(3) Uani 1 1 d . . . . .
H6 H 0.189194 0.306703 0.177405 0.034 Uiso 1 1 calc R U . . .
C7 C 0.19093(7) 0.30772(11) 0.06116(12) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.156574 0.299077 0.024666 0.040 Uiso 1 1 calc R U . . .
C14A C 0.33664(7) 0.55083(12) 0.18790(12) 0.0352(4) Uani 1 1 d . . . . .
H14A H 0.313773 0.524700 0.134562 0.042 Uiso 1 1 calc R U . . .
C13A C 0.36439(6) 0.49518(11) 0.26051(11) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.27328(7) 0.35274(12) 0.08400(11) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.294744 0.362427 0.060240 0.040 Uiso 1 1 calc R U . . .
C4 C 0.21060(6) 0.10840(11) 0.14261(11) 0.0302(3) Uani 1 1 d . . . . .
H4 H 0.181983 0.106697 0.087671 0.036 Uiso 1 1 calc R U . . .
C11 C 0.35565(7) 0.37428(13) 0.46313(11) 0.0341(4) Uani 1 1 d . . . . .
C2A C 0.43659(6) 0.07796(13) 0.37562(11) 0.0320(4) Uani 1 1 d . . . . .
H2A H 0.439767 0.137385 0.359982 0.038 Uiso 1 1 calc R U . . .
C12 C 0.44246(7) 0.30554(13) 0.44298(12) 0.0358(4) Uani 1 1 d . . . . .
C3A C 0.46830(7) 0.00962(15) 0.37384(12) 0.0419(4) Uani 1 1 d . . . . .
H3A H 0.492573 0.023717 0.357217 0.050 Uiso 1 1 calc R U . . .
C23A C 0.42184(8) 0.19915(15) 0.15441(13) 0.0453(5) Uani 1 1 d . . . . .
H23A H 0.422932 0.136239 0.148270 0.054 Uiso 1 1 calc R U . . .
C3 C 0.23539(7) 0.02899(12) 0.18425(12) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.222490 -0.027218 0.158187 0.040 Uiso 1 1 calc R U . . .
C18A C 0.39832(7) 0.53599(12) 0.33934(12) 0.0360(4) Uani 1 1 d . . . . .
H18A H 0.417104 0.499980 0.388675 0.043 Uiso 1 1 calc R U . . .
C5A C 0.42807(8) -0.09954(14) 0.42181(13) 0.0437(5) Uani 1 1 d . . . . .
H5A H 0.425066 -0.159149 0.437224 0.052 Uiso 1 1 calc R U . . .
C15A C 0.34273(8) 0.64508(13) 0.19428(13) 0.0404(4) Uani 1 1 d . . . . .
H15A H 0.323752 0.681660 0.145484 0.048 Uiso 1 1 calc R U . . .
C4A C 0.46374(7) -0.07874(15) 0.39665(13) 0.0460(5) Uani 1 1 d . . . . .
H4A H 0.484749 -0.124229 0.395035 0.055 Uiso 1 1 calc R U . . .
C16A C 0.37686(7) 0.68435(12) 0.27281(14) 0.0395(4) Uani 1 1 d . . . . .
H16A H 0.381200 0.747349 0.276857 0.047 Uiso 1 1 calc R U . . .
B1 B 0.28628(7) 0.29357(11) 0.30223(12) 0.0237(3) Uani 1 1 d . . . . .
C22A C 0.44750(8) 0.25564(18) 0.12642(15) 0.0549(6) Uani 1 1 d . . . . .
H22A H 0.466667 0.231078 0.102528 0.066 Uiso 1 1 calc R U . . .
C17A C 0.40443(7) 0.63041(13) 0.34506(14) 0.0421(4) Uani 1 1 d . . . . .
H17A H 0.427316 0.657047 0.398106 0.051 Uiso 1 1 calc R U . . .
C12A C 0.30094(9) 0.1147(3) 0.48415(16) 0.0775(9) Uani 1 1 d . . . . .
H12A H 0.272861 0.125543 0.429824 0.093 Uiso 1 1 calc R U . . .
C8A C 0.38818(9) 0.0995(2) 0.57242(14) 0.0657(7) Uani 1 1 d . . . . .
H8A H 0.420579 0.099852 0.578982 0.079 Uiso 1 1 calc R U . . .
C20A C 0.41689(9) 0.38608(16) 0.17081(17) 0.0554(6) Uani 1 1 d . . . . .
H20A H 0.415202 0.449130 0.175145 0.066 Uiso 1 1 calc R U . . .
C9A C 0.38139(12) 0.0823(2) 0.64523(16) 0.0784(9) Uani 1 1 d . . . . .
H9A H 0.409256 0.071712 0.699899 0.094 Uiso 1 1 calc R U . . .
C21A C 0.44483(11) 0.3484(2) 0.1337(2) 0.0716(8) Uani 1 1 d . . . . .
H21A H 0.461813 0.386553 0.113779 0.086 Uiso 1 1 calc R U . . .
C10A C 0.33518(13) 0.0809(2) 0.63712(17) 0.0752(9) Uani 1 1 d . . . . .
H10A H 0.330733 0.068779 0.685746 0.090 Uiso 1 1 calc R U . . .
C11A C 0.29483(12) 0.0971(3) 0.5574(2) 0.1080(15) Uani 1 1 d . . . . .
H11A H 0.262610 0.096598 0.551673 0.130 Uiso 1 1 calc R U . . .
H1 H 0.2644(7) 0.3069(11) 0.3373(13) 0.026(5) Uiso 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 P1 2.3051(6) . ?
Rh1 P2 2.2956(6) . ?
Rh1 C11 1.9139(18) . ?
Rh1 C12 1.9317(19) . ?
Rh1 B1 2.2286(19) . ?
P1 C7A 1.8307(17) . ?
P1 C1 1.8439(18) . ?
P1 C1A 1.8361(17) . ?
P2 C10 1.8272(18) . ?
P2 C19A 1.8349(17) . ?
P2 C13A 1.8422(17) . ?
N2 C10 1.388(2) . ?
N2 C6 1.485(2) . ?
N2 B1 1.543(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.343(2) . ?
N1 B1 1.610(2) . ?
O2 C12 1.136(2) . ?
C7A C12A 1.365(3) . ?
C7A C8A 1.364(3) . ?
O1 C11 1.139(2) . ?
C10 C9 1.349(2) . ?
C1 C2 1.379(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C1A C6A 1.399(2) . ?
C1A C2A 1.386(2) . ?
C5 C6 1.533(2) . ?
C5 C4 1.384(2) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.388(3) . ?
C19A C24A 1.393(3) . ?
C19A C20A 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.333(3) . ?
C8 C9 1.449(3) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.385(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.501(3) . ?
C7 H7 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.392(2) . ?
C14A C15A 1.390(3) . ?
C13A C18A 1.389(2) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.384(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.396(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.379(3) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.371(3) . ?
C3 H3 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.393(3) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.376(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.378(3) . ?
C4A H4A 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.372(3) . ?
B1 H1 1.109(19) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.370(4) . ?
C17A H17A 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.389(3) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.392(3) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.396(3) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.335(4) . ?
C21A H21A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.355(5) . ?
C11A H11A 0.9300 . ?

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 124.120(17) . . ?
C11 Rh1 P1 111.67(6) . . ?
C11 Rh1 P2 116.72(6) . . ?
C11 Rh1 C12 101.69(8) . . ?
C11 Rh1 B1 85.44(7) . . ?
C12 Rh1 P1 99.35(6) . . ?
C12 Rh1 P2 96.70(6) . . ?
C12 Rh1 B1 172.34(7) . . ?
B1 Rh1 P1 80.32(5) . . ?
B1 Rh1 P2 77.42(6) . . ?
C7A P1 Rh1 116.32(6) . . ?
C7A P1 C1 101.99(8) . . ?
C7A P1 C1A 101.84(8) . . ?
C1 P1 Rh1 107.01(5) . . ?
C1A P1 Rh1 124.74(6) . . ?
C1A P1 C1 101.92(7) . . ?
C10 P2 Rh1 109.69(6) . . ?
C10 P2 C19A 102.53(8) . . ?
C10 P2 C13A 103.43(7) . . ?
C19A P2 Rh1 119.42(6) . . ?
C19A P2 C13A 104.10(8) . . ?
C13A P2 Rh1 115.79(5) . . ?
C10 N2 C6 114.84(13) . . ?
C10 N2 B1 116.03(13) . . ?
C6 N2 B1 105.18(13) . . ?
C1 N1 C5 123.24(13) . . ?
C1 N1 B1 125.19(13) . . ?
C5 N1 B1 111.53(13) . . ?
C12A C7A P1 121.64(16) . . ?
C8A C7A P1 120.11(15) . . ?
C8A C7A C12A 118.03(19) . . ?
N2 C10 P2 109.64(11) . . ?
C9 C10 P2 126.64(13) . . ?
C9 C10 N2 123.72(15) . . ?
N1 C1 P1 109.56(11) . . ?
N1 C1 C2 118.71(15) . . ?
C2 C1 P1 131.43(13) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.24(15) . . ?
C3 C2 H2 120.4 . . ?
C6A C1A P1 122.01(13) . . ?
C2A C1A P1 119.19(13) . . ?
C2A C1A C6A 118.79(16) . . ?
N1 C5 C6 107.84(13) . . ?
N1 C5 C4 120.07(15) . . ?
C4 C5 C6 132.02(15) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A C1A 120.34(18) . . ?
C5A C6A H6A 119.8 . . ?
C24A C19A P2 117.16(13) . . ?
C20A C19A P2 124.58(15) . . ?
C20A C19A C24A 118.23(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.56(16) . . ?
C9 C8 H8 119.7 . . ?
C19A C24A H24A 119.4 . . ?
C23A C24A C19A 121.18(19) . . ?
C23A C24A H24A 119.4 . . ?
N2 C6 C5 102.99(12) . . ?
N2 C6 H6 108.5 . . ?
N2 C6 C7 113.38(14) . . ?
C5 C6 H6 108.5 . . ?
C7 C6 C5 114.74(14) . . ?
C7 C6 H6 108.5 . . ?
C8 C7 C6 119.87(16) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C15A C14A C13A 120.69(17) . . ?
C14A C13A P2 122.41(13) . . ?
C18A C13A P2 119.11(13) . . ?
C18A C13A C14A 118.46(16) . . ?
C10 C9 C8 118.51(17) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.88(15) . . ?
C3 C4 H4 121.1 . . ?
O1 C11 Rh1 177.82(17) . . ?
C1A C2A H2A 119.8 . . ?
C1A C2A C3A 120.38(18) . . ?
C3A C2A H2A 119.8 . . ?
O2 C12 Rh1 177.90(17) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.18(18) . . ?
C4A C3A H3A 119.9 . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A C24A 119.9(2) . . ?
C22A C23A H23A 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.66(15) . . ?
C4 C3 H3 119.7 . . ?
C13A C18A H18A 119.7 . . ?
C13A C18A C17A 120.50(17) . . ?
C17A C18A H18A 119.7 . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A C6A 120.36(19) . . ?
C4A C5A H5A 119.8 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.07(18) . . ?
C16A C15A H15A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.95(17) . . ?
C5A C4A H4A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 119.93(17) . . ?
C17A C16A H16A 120.0 . . ?
Rh1 B1 H1 115.2(10) . . ?
N2 B1 Rh1 119.05(11) . . ?
N2 B1 N1 95.81(12) . . ?
N2 B1 H1 109.9(10) . . ?
N1 B1 Rh1 108.82(10) . . ?
N1 B1 H1 105.4(9) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A C23A 119.84(19) . . ?
C21A C22A H22A 120.1 . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A C18A 120.34(18) . . ?
C16A C17A H17A 119.8 . . ?
C7A C12A H12A 119.9 . . ?
C7A C12A C11A 120.3(3) . . ?
C11A C12A H12A 119.9 . . ?
C7A C8A H8A 119.5 . . ?
C7A C8A C9A 121.0(2) . . ?
C9A C8A H8A 119.5 . . ?
C19A C20A H20A 119.9 . . ?
C19A C20A C21A 120.2(2) . . ?
C21A C20A H20A 119.9 . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.5(3) . . ?
C10A C9A H9A 119.8 . . ?
C22A C21A C20A 120.7(2) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C9A C10A H10A 120.3 . . ?
C9A C10A C11A 119.4(2) . . ?
C11A C10A H10A 120.3 . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A C12A 120.9(3) . . ?
C10A C11A H11A 119.6 . . ?

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
Rh1 P1 C7A C12A 88.0(2) . . . . ?
Rh1 P1 C7A C8A -86.5(2) . . . . ?
Rh1 P1 C1 N1 -14.80(12) . . . . ?
Rh1 P1 C1 C2 158.57(14) . . . . ?
Rh1 P1 C1A C6A 168.72(12) . . . . ?
Rh1 P1 C1A C2A -12.67(16) . . . . ?
Rh1 P2 C10 N2 25.55(12) . . . . ?
Rh1 P2 C10 C9 -153.94(14) . . . . ?
Rh1 P2 C19A C24A 46.27(15) . . . . ?
Rh1 P2 C19A C20A -131.62(18) . . . . ?
Rh1 P2 C13A C14A -148.34(13) . . . . ?
Rh1 P2 C13A C18A 30.05(15) . . . . ?
P1 C7A C12A C11A -174.5(3) . . . . ?
P1 C7A C8A C9A 174.4(2) . . . . ?
P1 C1 C2 C3 -170.05(13) . . . . ?
P1 C1A C6A C5A 177.90(14) . . . . ?
P1 C1A C2A C3A -178.30(13) . . . . ?
P2 C10 C9 C8 178.33(13) . . . . ?
P2 C19A C24A C23A -177.19(15) . . . . ?
P2 C19A C20A C21A 176.6(2) . . . . ?
P2 C13A C18A C17A -178.76(15) . . . . ?
N2 C10 C9 C8 -1.1(3) . . . . ?
N2 C6 C7 C8 24.7(2) . . . . ?
N1 C1 C2 C3 2.8(2) . . . . ?
N1 C5 C6 N2 21.59(17) . . . . ?
N1 C5 C6 C7 145.29(14) . . . . ?
N1 C5 C4 C3 0.8(2) . . . . ?
C7A P1 C1 N1 107.82(11) . . . . ?
C7A P1 C1 C2 -78.81(17) . . . . ?
C7A P1 C1A C6A 34.54(16) . . . . ?
C7A P1 C1A C2A -146.84(14) . . . . ?
C7A C12A C11A C10A -0.2(6) . . . . ?
C7A C8A C9A C10A 0.5(5) . . . . ?
C10 P2 C19A C24A -75.17(15) . . . . ?
C10 P2 C19A C20A 106.94(19) . . . . ?
C10 P2 C13A C14A -28.34(16) . . . . ?
C10 P2 C13A C18A 150.05(14) . . . . ?
C10 N2 C6 C5 89.77(15) . . . . ?
C10 N2 C6 C7 -34.82(18) . . . . ?
C10 N2 B1 Rh1 25.66(17) . . . . ?
C10 N2 B1 N1 -89.64(14) . . . . ?
C1 P1 C7A C12A -28.0(2) . . . . ?
C1 P1 C7A C8A 157.51(19) . . . . ?
C1 P1 C1A C6A -70.60(15) . . . . ?
C1 P1 C1A C2A 108.02(14) . . . . ?
C1 N1 C5 C6 -174.12(14) . . . . ?
C1 N1 C5 C4 3.2(2) . . . . ?
C1 N1 B1 Rh1 28.34(18) . . . . ?
C1 N1 B1 N2 151.73(14) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1A P1 C7A C12A -133.1(2) . . . . ?
C1A P1 C7A C8A 52.4(2) . . . . ?
C1A P1 C1 N1 -147.15(11) . . . . ?
C1A P1 C1 C2 26.22(17) . . . . ?
C1A C6A C5A C4A 0.5(3) . . . . ?
C1A C2A C3A C4A 0.2(3) . . . . ?
C5 N1 C1 P1 169.35(12) . . . . ?
C5 N1 C1 C2 -5.0(2) . . . . ?
C5 N1 B1 Rh1 -149.53(11) . . . . ?
C5 N1 B1 N2 -26.14(15) . . . . ?
C5 C6 C7 C8 -93.26(19) . . . . ?
C5 C4 C3 C2 -2.8(2) . . . . ?
C6A C1A C2A C3A 0.4(2) . . . . ?
C6A C5A C4A C3A 0.1(3) . . . . ?
C19A P2 C10 N2 153.43(11) . . . . ?
C19A P2 C10 C9 -26.06(17) . . . . ?
C19A P2 C13A C14A 78.51(15) . . . . ?
C19A P2 C13A C18A -103.09(15) . . . . ?
C19A C24A C23A C22A 0.5(3) . . . . ?
C19A C20A C21A C22A 0.3(4) . . . . ?
C24A C19A C20A C21A -1.3(4) . . . . ?
C24A C23A C22A C21A -1.5(3) . . . . ?
C6 N2 C10 P2 -154.98(11) . . . . ?
C6 N2 C10 C9 24.5(2) . . . . ?
C6 N2 B1 Rh1 153.76(11) . . . . ?
C6 N2 B1 N1 38.46(13) . . . . ?
C6 C5 C4 C3 177.32(17) . . . . ?
C7 C8 C9 C10 -11.0(3) . . . . ?
C14A C13A C18A C17A -0.3(3) . . . . ?
C14A C15A C16A C17A -0.7(3) . . . . ?
C13A P2 C10 N2 -98.54(11) . . . . ?
C13A P2 C10 C9 81.97(16) . . . . ?
C13A P2 C19A C24A 177.31(13) . . . . ?
C13A P2 C19A C20A -0.6(2) . . . . ?
C13A C14A C15A C16A 0.6(3) . . . . ?
C13A C18A C17A C16A 0.2(3) . . . . ?
C9 C8 C7 C6 -2.0(3) . . . . ?
C4 C5 C6 N2 -155.24(17) . . . . ?
C4 C5 C6 C7 -31.5(3) . . . . ?
C2A C1A C6A C5A -0.7(3) . . . . ?
C2A C3A C4A C5A -0.4(3) . . . . ?
C23A C22A C21A C20A 1.1(4) . . . . ?
C15A C14A C13A P2 178.32(14) . . . . ?
C15A C14A C13A C18A -0.1(3) . . . . ?
C15A C16A C17A C18A 0.4(3) . . . . ?
B1 N2 C10 P2 -31.80(16) . . . . ?
B1 N2 C10 C9 147.71(16) . . . . ?
B1 N2 C6 C5 -39.04(15) . . . . ?
B1 N2 C6 C7 -163.63(13) . . . . ?
B1 N1 C1 P1 -8.28(18) . . . . ?
B1 N1 C1 C2 177.39(14) . . . . ?
B1 N1 C5 C6 3.80(17) . . . . ?
B1 N1 C5 C4 -178.92(14) . . . . ?
C12A C7A C8A C9A -0.2(4) . . . . ?
C8A C7A C12A C11A 0.1(5) . . . . ?
C8A C9A C10A C11A -0.6(5) . . . . ?
C20A C19A C24A C23A 0.8(3) . . . . ?
C9A C10A C11A C12A 0.4(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.453 345.0 72.8 '2 C4H8O'
2 0.500 0.500 -0.048 345.0 72.8 '2 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
