# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1938717'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H29 B F12 P Rh'
_chemical_formula_sum            'C33 H29 B F12 P Rh'
_chemical_formula_weight         798.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.0614(9)
_cell_length_b                   12.3133(6)
_cell_length_c                   20.7087(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.427(4)
_cell_angle_gamma                90
_cell_volume                     3210.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3660
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      22.60

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_T_max  0.7459

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_number            35921
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.535
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             8274
_reflns_number_gt                5587
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+2.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8274
_refine_ls_number_parameters     554
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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_
_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
C1 C 0.3615(3) 0.7267(3) 0.65645(17) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.4628(3) 0.7711(3) 0.66930(17) 0.0224(7) Uani 1 1 d . . . . .
C3 C 0.4693(3) 0.8830(3) 0.65603(18) 0.0278(8) Uani 1 1 d . . . . .
H3 H 0.537287 0.916265 0.665426 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3809(3) 0.9455(3) 0.6300(2) 0.0333(9) Uani 1 1 d . . . . .
H4 H 0.38834 1.020544 0.621699 0.04 Uiso 1 1 calc R U . . .
C5 C 0.2803(3) 0.8989(3) 0.61591(19) 0.0342(9) Uani 1 1 d . . . . .
H5 H 0.219023 0.941613 0.597106 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2700(3) 0.7896(3) 0.62949(19) 0.0293(8) Uani 1 1 d . . . . .
H6 H 0.201609 0.757375 0.62062 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3365(3) 0.5121(3) 0.5959(2) 0.0328(9) Uani 1 1 d . . . . .
H7 H 0.329938 0.433132 0.605374 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2310(4) 0.5463(4) 0.5457(2) 0.0520(12) Uani 1 1 d . . . . .
H8A H 0.233481 0.62394 0.535706 0.078 Uiso 1 1 calc R U . . .
H8B H 0.171754 0.532303 0.565283 0.078 Uiso 1 1 calc R U . . .
H8C H 0.220865 0.504432 0.504199 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4285(4) 0.5230(4) 0.5640(2) 0.0460(11) Uani 1 1 d . . . . .
H9A H 0.414408 0.478493 0.523378 0.069 Uiso 1 1 calc R U . . .
H9B H 0.494167 0.498296 0.595766 0.069 Uiso 1 1 calc R U . . .
H9C H 0.436089 0.599191 0.552465 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2390(3) 0.5632(3) 0.70308(19) 0.0275(8) Uani 1 1 d . . . . .
H10 H 0.179358 0.59474 0.667273 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2145(3) 0.4432(3) 0.7094(2) 0.0401(10) Uani 1 1 d . . . . .
H11A H 0.274474 0.408386 0.741314 0.06 Uiso 1 1 calc R U . . .
H11B H 0.202602 0.408117 0.665519 0.06 Uiso 1 1 calc R U . . .
H11C H 0.150528 0.436033 0.725295 0.06 Uiso 1 1 calc R U . . .
C12 C 0.2427(3) 0.6233(3) 0.7679(2) 0.0351(9) Uani 1 1 d . . . . .
H12A H 0.173717 0.61712 0.77792 0.053 Uiso 1 1 calc R U . . .
H12B H 0.258814 0.700097 0.762858 0.053 Uiso 1 1 calc R U . . .
H12C H 0.297958 0.5915 0.804583 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4997(4) 0.3648(3) 0.7291(3) 0.0535(13) Uani 1 1 d . . . . .
H13 H 0.442887 0.342754 0.692424 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6030(4) 0.3910(3) 0.7262(3) 0.0497(12) Uani 1 1 d . . . . .
H14 H 0.629619 0.386124 0.687795 0.06 Uiso 1 1 calc R U . . .
C15 C 0.6597(4) 0.4257(3) 0.7903(3) 0.0499(13) Uani 1 1 d . . . . .
H15 H 0.731225 0.450371 0.802552 0.06 Uiso 1 1 calc R U . . .
C16 C 0.5927(4) 0.4177(4) 0.8334(3) 0.0523(13) Uani 1 1 d . . . . .
H16 H 0.610897 0.436711 0.879538 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4948(4) 0.3768(4) 0.7964(3) 0.0533(14) Uani 1 1 d . . . . .
H17 H 0.435624 0.36014 0.81315 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6053(3) 0.6927(3) 0.77651(18) 0.0219(7) Uani 1 1 d . . . . .
C24 C 0.7150(3) 0.6858(3) 0.81408(19) 0.0273(8) Uani 1 1 d . . . . .
H24 H 0.767876 0.686027 0.790212 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7467(3) 0.6790(3) 0.88199(19) 0.0305(8) Uani 1 1 d D . . . .
C29 C 0.8619(6) 0.6789(8) 0.9174(4) 0.0468(13) Uani 0.655(5) 1 d D U P A 1
F1 F 0.8997(4) 0.7800(4) 0.9319(3) 0.0748(15) Uani 0.655(5) 1 d D U P A 1
F2 F 0.9220(5) 0.6412(6) 0.8794(3) 0.0688(16) Uani 0.655(5) 1 d D U P A 1
F3 F 0.8842(4) 0.6295(6) 0.9746(3) 0.0752(16) Uani 0.655(5) 1 d D U P A 1
C29' C 0.8602(10) 0.6712(15) 0.9180(8) 0.0533(18) Uani 0.345(5) 1 d D U P A 2
F1' F 0.9254(9) 0.7001(10) 0.8830(6) 0.064(2) Uani 0.345(5) 1 d D U P A 2
F2' F 0.8891(7) 0.5670(8) 0.9345(6) 0.070(2) Uani 0.345(5) 1 d D U P A 2
F3' F 0.8884(7) 0.7243(11) 0.9731(5) 0.073(2) Uani 0.345(5) 1 d D U P A 2
C26 C 0.6709(3) 0.6736(3) 0.91993(19) 0.0329(9) Uani 1 1 d . . . . .
H26 H 0.693294 0.665936 0.967263 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5662(3) 0.6794(3) 0.88767(19) 0.0291(8) Uani 1 1 d . . . . .
C28 C 0.5290(3) 0.6888(3) 0.81541(18) 0.0240(8) Uani 1 1 d . . . . .
H28 H 0.461(3) 0.719(3) 0.7955(18) 0.023(10) Uiso 1 1 d . . . . .
C30 C 0.4864(3) 0.6764(4) 0.9278(2) 0.0398(10) Uani 1 1 d . . . . .
C31 C 0.6470(3) 0.6864(3) 0.65422(18) 0.0251(8) Uani 1 1 d . . . . .
C32 C 0.6358(3) 0.7491(3) 0.59579(18) 0.0255(8) Uani 1 1 d . . . . .
H32 H 0.574969 0.794079 0.581105 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7102(3) 0.7476(3) 0.55897(18) 0.0254(8) Uani 1 1 d . . . . .
C34 C 0.7997(3) 0.6823(3) 0.57745(19) 0.0301(8) Uani 1 1 d . . . . .
H34 H 0.851903 0.683187 0.553098 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8102(3) 0.6158(3) 0.63257(19) 0.0302(8) Uani 1 1 d D . . . .
C38 C 0.9053(9) 0.5442(10) 0.6559(7) 0.0463(19) Uani 0.52 1 d D U P B 1
F10 F 0.9683(7) 0.5440(6) 0.6128(4) 0.048(2) Uani 0.52 1 d D U P B 1
F11 F 0.8766(8) 0.4407(7) 0.6598(4) 0.057(2) Uani 0.52 1 d D U P B 1
F12 F 0.9666(8) 0.5725(7) 0.7170(4) 0.052(2) Uani 0.52 1 d D U P B 1
C38' C 0.9041(14) 0.5412(16) 0.6511(11) 0.050(3) Uani 0.22 1 d D U P B 2
F10' F 0.9863(15) 0.5822(14) 0.6295(9) 0.056(3) Uani 0.22 1 d D U P B 2
F11' F 0.8778(17) 0.4403(15) 0.6283(9) 0.062(4) Uani 0.22 1 d D U P B 2
F12' F 0.9428(15) 0.5317(15) 0.7182(9) 0.054(3) Uani 0.22 1 d D U P B 2
C38" C 0.9040(14) 0.5410(16) 0.6563(11) 0.048(3) Uani 0.26 1 d D U P B 3
F10" F 0.9824(16) 0.5969(15) 0.7013(9) 0.058(4) Uani 0.26 1 d D U P B 3
F11" F 0.9455(14) 0.5036(13) 0.6077(9) 0.055(3) Uani 0.26 1 d D U P B 3
F12" F 0.8888(15) 0.4493(15) 0.6893(7) 0.054(3) Uani 0.26 1 d D U P B 3
C36 C 0.7355(3) 0.6168(3) 0.66955(19) 0.0279(8) Uani 1 1 d . . . . .
H36 H 0.744683 0.568696 0.706524 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6959(3) 0.8182(3) 0.4984(2) 0.0340(9) Uani 1 1 d . . . . .
B1 B 0.5656(3) 0.6989(3) 0.6987(2) 0.0237(8) Uani 1 1 d . . . . .
F4 F 0.4401(2) 0.5782(2) 0.92450(15) 0.0637(8) Uani 1 1 d . . . . .
F5 F 0.5273(2) 0.6943(3) 0.99250(13) 0.0686(9) Uani 1 1 d . . . . .
F6 F 0.4076(2) 0.7459(3) 0.90620(15) 0.0658(9) Uani 1 1 d . . . . .
F7 F 0.6762(3) 0.7631(3) 0.44169(14) 0.0847(11) Uani 1 1 d . . . . .
F8 F 0.6166(2) 0.8871(3) 0.49041(16) 0.0736(10) Uani 1 1 d . . . . .
F9 F 0.7807(2) 0.8776(3) 0.49942(15) 0.0714(10) Uani 1 1 d . . . . .
P1 P 0.36290(7) 0.58400(7) 0.67737(5) 0.0226(2) Uani 1 1 d . . . . .
Rh1 Rh 0.51994(2) 0.53868(2) 0.75174(2) 0.02309(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.391(5) . ?
C1 C6 1.408(5) . ?
C1 P1 1.809(4) . ?
C2 C3 1.411(5) . ?
C2 B1 1.590(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.95 . ?
C4 C5 1.391(6) . ?
C4 H4 0.95 . ?
C5 C6 1.389(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C9 1.522(6) . ?
C7 C8 1.548(6) . ?
C7 P1 1.855(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.522(5) . ?
C10 C11 1.524(5) . ?
C10 P1 1.852(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.405(7) . ?
C13 C17 1.418(7) . ?
C13 Rh1 2.193(4) . ?
C13 H13 0.95 . ?
C14 C15 1.404(7) . ?
C14 Rh1 2.252(4) . ?
C14 H14 0.95 . ?
C15 C16 1.411(7) . ?
C15 Rh1 2.265(4) . ?
C15 H15 0.95 . ?
C16 C17 1.399(7) . ?
C16 Rh1 2.265(4) . ?
C16 H16 0.95 . ?
C17 Rh1 2.257(4) . ?
C17 H17 0.95 . ?
C23 C28 1.439(5) . ?
C23 C24 1.440(5) . ?
C23 B1 1.558(5) . ?
C23 Rh1 2.190(3) . ?
C24 C25 1.359(5) . ?
C24 H24 0.95 . ?
C25 C26 1.419(5) . ?
C25 C29' 1.475(13) . ?
C25 C29 1.489(8) . ?
C29 F3 1.294(9) . ?
C29 F2 1.335(10) . ?
C29 F1 1.343(10) . ?
C29' F3' 1.282(15) . ?
C29' F1' 1.306(16) . ?
C29' F2' 1.355(17) . ?
C26 C27 1.355(5) . ?
C26 H26 0.95 . ?
C27 C28 1.450(5) . ?
C27 C30 1.497(5) . ?
C28 Rh1 2.256(4) . ?
C28 H28 0.95(4) . ?
C30 F6 1.322(5) . ?
C30 F5 1.322(5) . ?
C30 F4 1.346(5) . ?
C31 C36 1.406(5) . ?
C31 C32 1.410(5) . ?
C31 B1 1.588(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.95 . ?
C33 C34 1.386(5) . ?
C33 C37 1.497(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.95 . ?
C35 C36 1.391(5) . ?
C35 C38 1.495(10) . ?
C35 C38' 1.499(14) . ?
C35 C38" 1.507(14) . ?
C38 F11 1.337(12) . ?
C38 F12 1.352(12) . ?
C38 F10 1.365(12) . ?
C38' F11' 1.340(16) . ?
C38' F12' 1.351(16) . ?
C38' F10' 1.366(16) . ?
C38" F11" 1.346(17) . ?
C38" F12" 1.361(17) . ?
C38" F10" 1.373(17) . ?
C36 H36 0.95 . ?
C37 F8 1.315(5) . ?
C37 F7 1.321(5) . ?
C37 F9 1.322(5) . ?
B1 Rh1 2.408(4) . ?
P1 Rh1 2.2826(10) . ?

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
C2 C1 C6 121.6(3) . . ?
C2 C1 P1 112.8(3) . . ?
C6 C1 P1 125.6(3) . . ?
C1 C2 C3 116.7(3) . . ?
C1 C2 B1 121.1(3) . . ?
C3 C2 B1 122.2(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C9 C7 C8 110.5(4) . . ?
C9 C7 P1 112.0(3) . . ?
C8 C7 P1 113.4(3) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P1 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.8(3) . . ?
C12 C10 P1 111.1(2) . . ?
C11 C10 P1 112.2(3) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
P1 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.3(5) . . ?
C14 C13 Rh1 73.9(3) . . ?
C17 C13 Rh1 73.9(3) . . ?
C14 C13 H13 125.8 . . ?
C17 C13 H13 125.8 . . ?
Rh1 C13 H13 118.3 . . ?
C15 C14 C13 107.4(5) . . ?
C15 C14 Rh1 72.4(2) . . ?
C13 C14 Rh1 69.3(2) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
Rh1 C14 H14 123.6 . . ?
C14 C15 C16 108.5(5) . . ?
C14 C15 Rh1 71.4(2) . . ?
C16 C15 Rh1 71.8(2) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 H15 125.7 . . ?
Rh1 C15 H15 122.7 . . ?
C17 C16 C15 108.0(5) . . ?
C17 C16 Rh1 71.7(3) . . ?
C15 C16 Rh1 71.9(2) . . ?
C17 C16 H16 126 . . ?
C15 C16 H16 126 . . ?
Rh1 C16 H16 122.1 . . ?
C16 C17 C13 107.6(4) . . ?
C16 C17 Rh1 72.3(2) . . ?
C13 C17 Rh1 69.0(2) . . ?
C16 C17 H17 126.2 . . ?
C13 C17 H17 126.2 . . ?
Rh1 C17 H17 124.2 . . ?
C28 C23 C24 115.7(3) . . ?
C28 C23 B1 119.4(3) . . ?
C24 C23 B1 124.8(3) . . ?
C28 C23 Rh1 73.62(19) . . ?
C24 C23 Rh1 116.6(2) . . ?
B1 C23 Rh1 78.0(2) . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 C29' 121.0(8) . . ?
C26 C25 C29' 118.2(8) . . ?
C24 C25 C29 120.0(5) . . ?
C26 C25 C29 119.3(5) . . ?
F3 C29 F2 110.6(8) . . ?
F3 C29 F1 104.6(7) . . ?
F2 C29 F1 102.5(7) . . ?
F3 C29 C25 113.8(7) . . ?
F2 C29 C25 112.7(7) . . ?
F1 C29 C25 111.9(7) . . ?
F3' C29' F1' 106.2(13) . . ?
F3' C29' F2' 105.3(13) . . ?
F1' C29' F2' 102.6(13) . . ?
F3' C29' C25 115.4(12) . . ?
F1' C29' C25 114.7(12) . . ?
F2' C29' C25 111.4(11) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 122.0(3) . . ?
C26 C27 C30 119.1(3) . . ?
C28 C27 C30 118.9(3) . . ?
C23 C28 C27 119.2(3) . . ?
C23 C28 Rh1 68.66(19) . . ?
C27 C28 Rh1 119.3(3) . . ?
C23 C28 H28 117(2) . . ?
C27 C28 H28 120(2) . . ?
Rh1 C28 H28 100(2) . . ?
F6 C30 F5 107.7(4) . . ?
F6 C30 F4 105.4(4) . . ?
F5 C30 F4 104.8(4) . . ?
F6 C30 C27 113.0(4) . . ?
F5 C30 C27 113.9(3) . . ?
F4 C30 C27 111.3(4) . . ?
C36 C31 C32 114.7(3) . . ?
C36 C31 B1 124.4(3) . . ?
C32 C31 B1 120.8(3) . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 C37 120.3(3) . . ?
C34 C33 C37 118.4(3) . . ?
C35 C34 C33 117.5(3) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 C38 120.5(6) . . ?
C36 C35 C38 118.2(6) . . ?
C34 C35 C38' 118.0(9) . . ?
C36 C35 C38' 120.7(9) . . ?
C34 C35 C38" 121.7(9) . . ?
C36 C35 C38" 117.0(9) . . ?
F11 C38 F12 107.1(9) . . ?
F11 C38 F10 105.4(9) . . ?
F12 C38 F10 107.6(9) . . ?
F11 C38 C35 111.1(9) . . ?
F12 C38 C35 112.6(9) . . ?
F10 C38 C35 112.6(9) . . ?
F11' C38' F12' 105.9(16) . . ?
F11' C38' F10' 112.1(17) . . ?
F12' C38' F10' 104.9(16) . . ?
F11' C38' C35 111.3(16) . . ?
F12' C38' C35 112.0(16) . . ?
F10' C38' C35 110.5(15) . . ?
F11" C38" F12" 103.5(15) . . ?
F11" C38" F10" 107.7(17) . . ?
F12" C38" F10" 105.0(16) . . ?
F11" C38" C35 114.8(15) . . ?
F12" C38" C35 117.1(16) . . ?
F10" C38" C35 108.0(15) . . ?
C35 C36 C31 122.4(3) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
F8 C37 F7 105.0(4) . . ?
F8 C37 F9 105.9(4) . . ?
F7 C37 F9 105.3(4) . . ?
F8 C37 C33 113.5(3) . . ?
F7 C37 C33 113.4(3) . . ?
F9 C37 C33 113.0(3) . . ?
C23 B1 C31 120.4(3) . . ?
C23 B1 C2 116.0(3) . . ?
C31 B1 C2 117.3(3) . . ?
C23 B1 Rh1 62.78(18) . . ?
C31 B1 Rh1 118.1(2) . . ?
C2 B1 Rh1 110.3(2) . . ?
C1 P1 C10 104.44(17) . . ?
C1 P1 C7 104.97(17) . . ?
C10 P1 C7 103.31(18) . . ?
C1 P1 Rh1 110.44(12) . . ?
C10 P1 Rh1 118.00(13) . . ?
C7 P1 Rh1 114.42(13) . . ?
C23 Rh1 C13 156.98(17) . . ?
C23 Rh1 C14 120.48(17) . . ?
C13 Rh1 C14 36.81(18) . . ?
C23 Rh1 C28 37.73(13) . . ?
C13 Rh1 C28 155.48(18) . . ?
C14 Rh1 C28 147.76(17) . . ?
C23 Rh1 C17 142.10(18) . . ?
C13 Rh1 C17 37.13(19) . . ?
C14 Rh1 C17 60.99(18) . . ?
C28 Rh1 C17 118.38(18) . . ?
C23 Rh1 C16 107.96(16) . . ?
C13 Rh1 C16 61.30(19) . . ?
C14 Rh1 C16 60.77(18) . . ?
C28 Rh1 C16 98.99(16) . . ?
C17 Rh1 C16 36.04(18) . . ?
C23 Rh1 C15 97.87(15) . . ?
C13 Rh1 C15 61.02(18) . . ?
C14 Rh1 C15 36.21(18) . . ?
C28 Rh1 C15 112.67(17) . . ?
C17 Rh1 C15 60.34(17) . . ?
C16 Rh1 C15 36.29(18) . . ?
C23 Rh1 P1 104.85(9) . . ?
C13 Rh1 P1 93.39(13) . . ?
C14 Rh1 P1 116.20(14) . . ?
C28 Rh1 P1 95.28(10) . . ?
C17 Rh1 P1 106.82(14) . . ?
C16 Rh1 P1 142.01(15) . . ?
C15 Rh1 P1 152.05(14) . . ?
C23 Rh1 B1 39.24(13) . . ?
C13 Rh1 B1 137.12(18) . . ?
C14 Rh1 B1 111.15(16) . . ?
C28 Rh1 B1 67.32(13) . . ?
C17 Rh1 B1 172.06(16) . . ?
C16 Rh1 B1 140.69(18) . . ?
C15 Rh1 B1 112.93(16) . . ?
P1 Rh1 B1 77.23(10) . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1938718'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H38 B F12 P2 Rh'
_chemical_formula_sum            'C36 H38 B F12 P2 Rh'
_chemical_formula_weight         874.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   14.0294(5)
_cell_length_b                   17.6591(7)
_cell_length_c                   15.1340(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.309(2)
_cell_angle_gamma                90
_cell_volume                     3738.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6581
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      23.63

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_T_max  0.7463

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_number            36863
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6553
_reflns_number_gt                5243
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+5.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6553
_refine_ls_number_parameters     551
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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_
_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
C1 C 0.2020(2) 0.2204(2) 0.6471(2) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.1331(3) 0.1716(2) 0.6780(3) 0.0446(10) Uani 1 1 d . . . . .
H2 H 0.0712 0.1696 0.648 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1537(3) 0.1265(2) 0.7510(3) 0.0474(10) Uani 1 1 d . . . . .
H3 H 0.1069 0.0928 0.7707 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2425(3) 0.1307(2) 0.7951(2) 0.0412(9) Uani 1 1 d . . . . .
H4 H 0.2566 0.1011 0.8469 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3114(2) 0.1777(2) 0.7648(2) 0.0320(8) Uani 1 1 d . . . . .
H5 H 0.3724 0.1799 0.7966 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2947(2) 0.22242(18) 0.6882(2) 0.0245(7) Uani 1 1 d . . . . .
C7 C 0.4792(2) 0.2401(2) 0.6468(2) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.4976(2) 0.1640(2) 0.6652(2) 0.0315(8) Uani 1 1 d . . . . .
H8 H 0.4466 0.1332 0.6823 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5869(3) 0.1307(2) 0.6599(2) 0.0396(9) Uani 1 1 d . . . . .
C10 C 0.6634(3) 0.1736(3) 0.6349(3) 0.0465(10) Uani 1 1 d . . . . .
H10 H 0.7249 0.1516 0.6319 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6478(3) 0.2489(3) 0.6145(3) 0.0425(10) Uani 1 1 d D . . . .
C14 C 0.7271(4) 0.2974(4) 0.5852(4) 0.0614(16) Uani 0.790(6) 1 d D U P A 1
F4 F 0.8125(3) 0.2646(3) 0.6028(4) 0.0959(17) Uani 0.790(6) 1 d D U P A 1
F5 F 0.7346(3) 0.3626(2) 0.6280(3) 0.0824(14) Uani 0.790(6) 1 d D U P A 1
F6 F 0.7150(4) 0.3125(5) 0.5007(3) 0.114(2) Uani 0.790(6) 1 d D U P A 1
C14' C 0.7214(14) 0.2950(11) 0.5706(14) 0.072(3) Uani 0.210(6) 1 d D U P A 2
F4' F 0.7981(13) 0.3066(14) 0.6253(12) 0.089(4) Uani 0.210(6) 1 d D U P A 2
F5' F 0.6983(10) 0.3644(9) 0.5415(14) 0.085(4) Uani 0.210(6) 1 d D U P A 2
F6' F 0.7601(12) 0.2636(11) 0.5028(12) 0.084(4) Uani 0.210(6) 1 d D U P A 2
C12 C 0.5583(2) 0.2810(2) 0.6193(2) 0.0356(8) Uani 1 1 d . . . . .
H12 H 0.5497 0.3328 0.6035 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5992(3) 0.0495(3) 0.6833(3) 0.0562(12) Uani 1 1 d . . . . .
C15 C 0.3856(2) 0.34775(18) 0.7321(2) 0.0265(7) Uani 1 1 d . . . . .
C16 C 0.4688(2) 0.3883(2) 0.7586(2) 0.0310(8) Uani 1 1 d . . . . .
H16 H 0.5251 0.3782 0.7295 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4730(2) 0.4424(2) 0.8250(2) 0.0324(8) Uani 1 1 d D . . . .
C21 C 0.5627(7) 0.4854(6) 0.8485(7) 0.0498(14) Uani 0.541(5) 1 d D U P B 1
F7 F 0.6318(4) 0.4422(4) 0.8786(6) 0.0784(17) Uani 0.541(5) 1 d D U P B 1
F8 F 0.5542(4) 0.5398(3) 0.9104(4) 0.0610(14) Uani 0.541(5) 1 d D U P B 1
F9 F 0.5903(4) 0.5242(4) 0.7815(4) 0.0786(17) Uani 0.541(5) 1 d D U P B 1
C21' C 0.5682(8) 0.4792(7) 0.8473(9) 0.0528(15) Uani 0.459(5) 1 d D U P B 2
F7' F 0.6078(5) 0.4539(5) 0.9248(5) 0.0689(18) Uani 0.459(5) 1 d D U P B 2
F8' F 0.5637(5) 0.5524(4) 0.8535(7) 0.0794(18) Uani 0.459(5) 1 d D U P B 2
F9' F 0.6354(4) 0.4649(5) 0.7923(5) 0.0722(17) Uani 0.459(5) 1 d D U P B 2
C18 C 0.3942(3) 0.4590(2) 0.8709(2) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.3967 0.4967 0.9157 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3115(2) 0.4183(2) 0.8489(2) 0.0322(8) Uani 1 1 d . . . . .
C20 C 0.3077(2) 0.3647(2) 0.7825(2) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.2497 0.3378 0.77 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2245(3) 0.4326(3) 0.8973(3) 0.0523(11) Uani 1 1 d . . . . .
C23 C 0.1179(3) 0.3691(2) 0.6208(3) 0.0452(10) Uani 1 1 d . . . . .
H23 H 0.1694 0.3976 0.6559 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0680(4) 0.4281(3) 0.5584(3) 0.0736(15) Uani 1 1 d . . . . .
H24A H 0.0081 0.4069 0.5315 0.11 Uiso 1 1 calc R U . . .
H24B H 0.1099 0.4413 0.5118 0.11 Uiso 1 1 calc R U . . .
H24C H 0.0542 0.4736 0.5923 0.11 Uiso 1 1 calc R U . . .
C25 C 0.0492(3) 0.3426(3) 0.6886(3) 0.0573(12) Uani 1 1 d . . . . .
H25A H 0.0242 0.3867 0.7187 0.086 Uiso 1 1 calc R U . . .
H25B H 0.0834 0.3096 0.7323 0.086 Uiso 1 1 calc R U . . .
H25C H -0.0039 0.3146 0.6582 0.086 Uiso 1 1 calc R U . . .
C26 C 0.0964(3) 0.2536(3) 0.4720(2) 0.0441(10) Uani 1 1 d . . . . .
H26 H 0.1259 0.2051 0.4537 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0922(3) 0.3045(3) 0.3895(3) 0.0587(12) Uani 1 1 d . . . . .
H27A H 0.0678 0.2753 0.3376 0.088 Uiso 1 1 calc R U . . .
H27B H 0.1565 0.3232 0.3804 0.088 Uiso 1 1 calc R U . . .
H27C H 0.0496 0.3475 0.398 0.088 Uiso 1 1 calc R U . . .
C28 C -0.0043(3) 0.2334(3) 0.4917(3) 0.0703(15) Uani 1 1 d . . . . .
H28A H -0.0371 0.2788 0.511 0.106 Uiso 1 1 calc R U . . .
H28B H -0.0026 0.1952 0.5387 0.106 Uiso 1 1 calc R U . . .
H28C H -0.0387 0.2131 0.438 0.106 Uiso 1 1 calc R U . . .
C29 C 0.2951(3) 0.2134(3) 0.3372(3) 0.0548(12) Uani 1 1 d . . . . .
H29A H 0.3163 0.1668 0.3096 0.082 Uiso 1 1 calc R U . . .
H29B H 0.3127 0.2571 0.3019 0.082 Uiso 1 1 calc R U . . .
H29C H 0.2255 0.2121 0.3398 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3228(3) 0.1303(2) 0.4947(3) 0.0410(9) Uani 1 1 d . . . . .
H30A H 0.3402 0.0901 0.4543 0.061 Uiso 1 1 calc R U . . .
H30B H 0.2541 0.1281 0.5019 0.061 Uiso 1 1 calc R U . . .
H30C H 0.3582 0.1234 0.5525 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4759(3) 0.2072(3) 0.4233(3) 0.0549(12) Uani 1 1 d . . . . .
H31A H 0.5169 0.2024 0.4783 0.082 Uiso 1 1 calc R U . . .
H31B H 0.4969 0.2506 0.3894 0.082 Uiso 1 1 calc R U . . .
H31C H 0.4804 0.161 0.388 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3602(4) 0.4111(3) 0.4030(3) 0.0601(13) Uani 1 1 d . . . . .
H32 H 0.3575 0.3951 0.3429 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4406(3) 0.4030(3) 0.4655(3) 0.0530(11) Uani 1 1 d . . . . .
H33 H 0.4998 0.3797 0.455 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4165(3) 0.4357(2) 0.5452(3) 0.0480(10) Uani 1 1 d . . . . .
H34 H 0.4577 0.4411 0.5975 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3203(3) 0.4592(2) 0.5340(3) 0.0545(11) Uani 1 1 d . . . . .
H35 H 0.284 0.4802 0.5785 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2868(4) 0.4456(3) 0.4433(3) 0.0612(13) Uani 1 1 d . . . . .
H36 H 0.2255 0.458 0.4163 0.073 Uiso 1 1 calc R U . . .
B1 B 0.3760(3) 0.2801(2) 0.6582(2) 0.0264(8) Uani 1 1 d . . . . .
F1 F 0.5498(2) 0.00423(17) 0.6266(3) 0.0971(11) Uani 1 1 d . . . . .
F2 F 0.5667(3) 0.03218(17) 0.7605(2) 0.1015(12) Uani 1 1 d . . . . .
F3 F 0.6872(2) 0.02486(19) 0.6836(3) 0.1053(13) Uani 1 1 d . . . . .
F10 F 0.24322(19) 0.46113(19) 0.97780(18) 0.0784(9) Uani 1 1 d . . . . .
F11 F 0.1659(2) 0.4815(2) 0.8545(2) 0.1058(13) Uani 1 1 d . . . . .
F12 F 0.1738(2) 0.3715(2) 0.9075(3) 0.1095(14) Uani 1 1 d . . . . .
P1 P 0.18110(6) 0.29291(6) 0.56236(6) 0.0311(2) Uani 1 1 d . . . . .
P2 P 0.35244(7) 0.22148(6) 0.44942(6) 0.0355(2) Uani 1 1 d . . . . .
Rh1 Rh 0.32286(2) 0.33207(2) 0.51819(2) 0.02917(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.400(5) . ?
C1 C2 1.401(5) . ?
C1 P1 1.820(4) . ?
C2 C3 1.376(6) . ?
C2 H2 0.95 . ?
C3 C4 1.370(6) . ?
C3 H3 0.95 . ?
C4 C5 1.379(5) . ?
C4 H4 0.95 . ?
C5 C6 1.408(5) . ?
C5 H5 0.95 . ?
C6 B1 1.619(5) . ?
C7 C8 1.393(5) . ?
C7 C12 1.413(5) . ?
C7 B1 1.631(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.95 . ?
C9 C10 1.390(6) . ?
C9 C13 1.485(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.95 . ?
C11 C12 1.384(5) . ?
C11 C14 1.497(7) . ?
C11 C14' 1.507(16) . ?
C14 F6 1.306(7) . ?
C14 F5 1.322(8) . ?
C14 F4 1.339(7) . ?
C14' F6' 1.319(18) . ?
C14' F4' 1.325(18) . ?
C14' F5' 1.335(18) . ?
C12 H12 0.95 . ?
C13 F3 1.308(5) . ?
C13 F2 1.322(5) . ?
C13 F1 1.328(5) . ?
C15 C16 1.402(5) . ?
C15 C20 1.410(4) . ?
C15 B1 1.636(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.95 . ?
C17 C18 1.380(5) . ?
C17 C21 1.490(9) . ?
C17 C21' 1.502(11) . ?
C21 F7 1.289(11) . ?
C21 F9 1.307(11) . ?
C21 F8 1.354(11) . ?
C21' F8' 1.297(12) . ?
C21' F9' 1.328(13) . ?
C21' F7' 1.336(13) . ?
C18 C19 1.384(5) . ?
C18 H18 0.95 . ?
C19 C20 1.380(5) . ?
C19 C22 1.491(5) . ?
C20 H20 0.95 . ?
C22 F12 1.307(5) . ?
C22 F10 1.326(5) . ?
C22 F11 1.327(6) . ?
C23 C25 1.533(6) . ?
C23 C24 1.537(6) . ?
C23 P1 1.870(4) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.508(6) . ?
C26 C27 1.536(6) . ?
C26 P1 1.876(4) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 P2 1.830(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 P2 1.810(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 P2 1.824(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C36 1.377(7) . ?
C32 C33 1.424(6) . ?
C32 Rh1 2.323(4) . ?
C32 H32 0.95 . ?
C33 C34 1.401(6) . ?
C33 Rh1 2.266(4) . ?
C33 H33 0.95 . ?
C34 C35 1.411(6) . ?
C34 Rh1 2.272(4) . ?
C34 H34 0.95 . ?
C35 C36 1.436(6) . ?
C35 Rh1 2.258(4) . ?
C35 H35 0.95 . ?
C36 Rh1 2.338(4) . ?
C36 H36 0.95 . ?
B1 Rh1 2.378(4) . ?
P1 Rh1 2.2539(9) . ?
P2 Rh1 2.2660(10) . ?

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
C6 C1 C2 120.6(3) . . ?
C6 C1 P1 113.0(2) . . ?
C2 C1 P1 126.1(3) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 B1 122.8(3) . . ?
C5 C6 B1 120.4(3) . . ?
C8 C7 C12 114.4(3) . . ?
C8 C7 B1 123.3(3) . . ?
C12 C7 B1 122.2(3) . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 C13 120.8(3) . . ?
C8 C9 C13 118.9(4) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 C14 120.5(4) . . ?
C12 C11 C14 118.6(5) . . ?
C10 C11 C14' 121.1(9) . . ?
C12 C11 C14' 117.1(9) . . ?
F6 C14 F5 107.6(7) . . ?
F6 C14 F4 109.3(6) . . ?
F5 C14 F4 104.0(6) . . ?
F6 C14 C11 111.2(5) . . ?
F5 C14 C11 112.8(5) . . ?
F4 C14 C11 111.7(6) . . ?
F6' C14' F4' 100.9(17) . . ?
F6' C14' F5' 103.5(17) . . ?
F4' C14' F5' 103.3(18) . . ?
F6' C14' C11 116.9(15) . . ?
F4' C14' C11 111.1(15) . . ?
F5' C14' C11 118.9(15) . . ?
C11 C12 C7 122.8(4) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
F3 C13 F2 107.9(4) . . ?
F3 C13 F1 104.4(4) . . ?
F2 C13 F1 103.5(4) . . ?
F3 C13 C9 114.5(4) . . ?
F2 C13 C9 113.1(4) . . ?
F1 C13 C9 112.4(4) . . ?
C16 C15 C20 113.5(3) . . ?
C16 C15 B1 126.4(3) . . ?
C20 C15 B1 119.8(3) . . ?
C17 C16 C15 123.3(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 C21 117.8(5) . . ?
C16 C17 C21 120.9(5) . . ?
C18 C17 C21' 121.8(6) . . ?
C16 C17 C21' 116.8(6) . . ?
F7 C21 F9 109.0(9) . . ?
F7 C21 F8 106.2(8) . . ?
F9 C21 F8 102.2(8) . . ?
F7 C21 C17 112.5(8) . . ?
F9 C21 C17 112.1(7) . . ?
F8 C21 C17 114.2(7) . . ?
F8' C21' F9' 106.0(10) . . ?
F8' C21' F7' 106.8(10) . . ?
F9' C21' F7' 102.7(9) . . ?
F8' C21' C17 113.6(9) . . ?
F9' C21' C17 116.0(9) . . ?
F7' C21' C17 110.9(9) . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 C22 119.1(3) . . ?
C18 C19 C22 119.8(3) . . ?
C19 C20 C15 123.4(3) . . ?
C19 C20 H20 118.3 . . ?
C15 C20 H20 118.3 . . ?
F12 C22 F10 106.1(4) . . ?
F12 C22 F11 105.9(4) . . ?
F10 C22 F11 105.9(4) . . ?
F12 C22 C19 113.0(4) . . ?
F10 C22 C19 113.7(3) . . ?
F11 C22 C19 111.7(4) . . ?
C25 C23 C24 109.8(3) . . ?
C25 C23 P1 116.2(3) . . ?
C24 C23 P1 114.0(3) . . ?
C25 C23 H23 105.3 . . ?
C24 C23 H23 105.3 . . ?
P1 C23 H23 105.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 108.6(4) . . ?
C28 C26 P1 119.7(3) . . ?
C27 C26 P1 111.0(3) . . ?
C28 C26 H26 105.5 . . ?
C27 C26 H26 105.5 . . ?
P1 C26 H26 105.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C31 H31A 109.5 . . ?
P2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C32 C33 109.4(4) . . ?
C36 C32 Rh1 73.4(2) . . ?
C33 C32 Rh1 69.8(2) . . ?
C36 C32 H32 125.3 . . ?
C33 C32 H32 125.3 . . ?
Rh1 C32 H32 123.1 . . ?
C34 C33 C32 107.4(4) . . ?
C34 C33 Rh1 72.2(2) . . ?
C32 C33 Rh1 74.1(2) . . ?
C34 C33 H33 126.3 . . ?
C32 C33 H33 126.3 . . ?
Rh1 C33 H33 119.3 . . ?
C33 C34 C35 108.0(4) . . ?
C33 C34 Rh1 71.8(2) . . ?
C35 C34 Rh1 71.3(2) . . ?
C33 C34 H34 126 . . ?
C35 C34 H34 126 . . ?
Rh1 C34 H34 122.6 . . ?
C34 C35 C36 107.9(4) . . ?
C34 C35 Rh1 72.4(2) . . ?
C36 C35 Rh1 74.9(3) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 H35 126.1 . . ?
Rh1 C35 H35 118.6 . . ?
C32 C36 C35 107.2(4) . . ?
C32 C36 Rh1 72.2(3) . . ?
C35 C36 Rh1 68.8(2) . . ?
C32 C36 H36 126.4 . . ?
C35 C36 H36 126.4 . . ?
Rh1 C36 H36 124.3 . . ?
C6 B1 C7 114.0(3) . . ?
C6 B1 C15 106.9(3) . . ?
C7 B1 C15 111.1(3) . . ?
C6 B1 Rh1 108.2(2) . . ?
C7 B1 Rh1 107.1(2) . . ?
C15 B1 Rh1 109.4(2) . . ?
C1 P1 C23 103.31(17) . . ?
C1 P1 C26 108.20(18) . . ?
C23 P1 C26 108.29(19) . . ?
C1 P1 Rh1 109.03(11) . . ?
C23 P1 Rh1 112.32(14) . . ?
C26 P1 Rh1 114.98(12) . . ?
C30 P2 C31 102.0(2) . . ?
C30 P2 C29 100.7(2) . . ?
C31 P2 C29 98.4(2) . . ?
C30 P2 Rh1 122.51(12) . . ?
C31 P2 Rh1 115.38(16) . . ?
C29 P2 Rh1 114.22(16) . . ?
P1 Rh1 C35 104.60(12) . . ?
P1 Rh1 C33 163.16(13) . . ?
C35 Rh1 C33 60.37(17) . . ?
P1 Rh1 P2 93.89(4) . . ?
C35 Rh1 P2 155.56(12) . . ?
C33 Rh1 P2 98.69(12) . . ?
P1 Rh1 C34 134.84(12) . . ?
C35 Rh1 C34 36.29(16) . . ?
C33 Rh1 C34 35.98(15) . . ?
P2 Rh1 C34 130.80(12) . . ?
P1 Rh1 C32 131.33(13) . . ?
C35 Rh1 C32 59.25(18) . . ?
C33 Rh1 C32 36.14(16) . . ?
P2 Rh1 C32 96.52(14) . . ?
C34 Rh1 C32 59.42(16) . . ?
P1 Rh1 C36 104.07(13) . . ?
C35 Rh1 C36 36.36(16) . . ?
C33 Rh1 C36 59.51(18) . . ?
P2 Rh1 C36 123.82(13) . . ?
C34 Rh1 C36 59.86(16) . . ?
C32 Rh1 C36 34.37(17) . . ?
P1 Rh1 B1 80.90(9) . . ?
C35 Rh1 B1 107.23(15) . . ?
C33 Rh1 B1 109.82(15) . . ?
P2 Rh1 B1 91.17(10) . . ?
C34 Rh1 B1 90.71(14) . . ?
C32 Rh1 B1 145.85(15) . . ?
C36 Rh1 B1 143.58(16) . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1938719'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 B F12 N P Rh'
_chemical_formula_sum            'C42 H38 B F12 N P Rh'
_chemical_formula_weight         929.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.1009(10)
_cell_length_b                   19.504(2)
_cell_length_c                   18.980(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.359(3)
_cell_angle_gamma                90
_cell_volume                     4042.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.88

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94983
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9997
_reflns_number_gt                7646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+4.2238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9997
_refine_ls_number_parameters     594
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.74669(2) 0.30357(2) 0.63030(2) 0.02024(6) Uani 1 1 d . . . . .
P1 P 0.61554(5) 0.21349(3) 0.60868(3) 0.01929(12) Uani 1 1 d . . . . .
N1 N 0.93736(18) 0.21281(11) 0.72205(11) 0.0265(4) Uani 1 1 d . . . . .
B1 B 0.6541(2) 0.30916(14) 0.73211(13) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.6006(2) 0.18090(12) 0.69641(12) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.62100(19) 0.23083(12) 0.75024(11) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.6066(2) 0.20945(12) 0.81893(12) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.617762 0.241901 0.856874 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5766(2) 0.14274(13) 0.83302(13) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.569232 0.129906 0.880346 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5572(2) 0.09454(13) 0.77890(14) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.536002 0.048769 0.788661 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5690(2) 0.11370(12) 0.71019(13) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.555525 0.081039 0.672463 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4527(2) 0.22925(13) 0.56686(13) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.419373 0.259503 0.601330 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4326(3) 0.26885(15) 0.49618(14) 0.0367(6) Uani 1 1 d . . . . .
H8A H 0.440507 0.237516 0.456911 0.055 Uiso 1 1 calc R U . . .
H8B H 0.493977 0.305318 0.498703 0.055 Uiso 1 1 calc R U . . .
H8C H 0.350485 0.289109 0.487638 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3735(3) 0.16478(16) 0.56040(17) 0.0416(7) Uani 1 1 d . . . . .
H9A H 0.287585 0.177319 0.543855 0.062 Uiso 1 1 calc R U . . .
H9B H 0.382186 0.142360 0.607249 0.062 Uiso 1 1 calc R U . . .
H9C H 0.399901 0.133262 0.525938 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6632(2) 0.13975(13) 0.55910(13) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.601567 0.102463 0.559806 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7883(3) 0.11108(15) 0.59295(15) 0.0368(6) Uani 1 1 d . . . . .
H11A H 0.803924 0.068755 0.568262 0.055 Uiso 1 1 calc R U . . .
H11B H 0.789217 0.101239 0.643677 0.055 Uiso 1 1 calc R U . . .
H11C H 0.851907 0.144837 0.588618 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6630(3) 0.15792(17) 0.48066(14) 0.0431(7) Uani 1 1 d . . . . .
H12A H 0.714735 0.198251 0.478244 0.065 Uiso 1 1 calc R U . . .
H12B H 0.579100 0.167998 0.456684 0.065 Uiso 1 1 calc R U . . .
H12C H 0.694983 0.119158 0.456825 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6879(3) 0.39069(13) 0.55217(14) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.604608 0.394763 0.529575 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7406(3) 0.41892(13) 0.61925(15) 0.0360(6) Uani 1 1 d . . . . .
H14 H 0.700482 0.447331 0.648476 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8633(3) 0.39731(14) 0.63480(15) 0.0381(7) Uani 1 1 d . . . . .
H15 H 0.919728 0.406611 0.677608 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8883(3) 0.35881(15) 0.57485(15) 0.0358(6) Uani 1 1 d . . . . .
H16 H 0.964980 0.339223 0.570424 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7812(3) 0.35502(14) 0.52423(14) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.771777 0.332678 0.479092 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8599(2) 0.24535(12) 0.68827(12) 0.0230(5) Uani 1 1 d . . . . .
C19 C 1.0416(2) 0.18127(12) 0.76128(13) 0.0251(5) Uani 1 1 d . . . . .
C20 C 1.0277(2) 0.12864(13) 0.80838(14) 0.0309(6) Uani 1 1 d . . . . .
C21 C 1.1343(3) 0.10087(15) 0.84787(16) 0.0410(7) Uani 1 1 d . . . . .
H21 H 1.128773 0.064979 0.880975 0.049 Uiso 1 1 calc R U . . .
C22 C 1.2476(3) 0.12467(17) 0.83961(18) 0.0482(8) Uani 1 1 d . . . . .
H22 H 1.319203 0.105367 0.867475 0.058 Uiso 1 1 calc R U . . .
C23 C 1.2584(3) 0.17581(17) 0.79178(18) 0.0443(7) Uani 1 1 d . . . . .
H23 H 1.337525 0.191134 0.786479 0.053 Uiso 1 1 calc R U . . .
C24 C 1.1555(2) 0.20561(13) 0.75089(15) 0.0317(6) Uani 1 1 d . . . . .
C25 C 0.9035(3) 0.10188(17) 0.81597(18) 0.0459(8) Uani 1 1 d . . . . .
H25A H 0.847087 0.140428 0.816508 0.069 Uiso 1 1 calc R U . . .
H25B H 0.910260 0.076107 0.860826 0.069 Uiso 1 1 calc R U . . .
H25C H 0.872433 0.071683 0.775516 0.069 Uiso 1 1 calc R U . . .
C26 C 1.1652(3) 0.26041(17) 0.69701(18) 0.0461(8) Uani 1 1 d . . . . .
H26A H 1.127712 0.244300 0.649167 0.069 Uiso 1 1 calc R U . . .
H26B H 1.251655 0.271132 0.697755 0.069 Uiso 1 1 calc R U . . .
H26C H 1.122561 0.301690 0.708810 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7569(2) 0.34376(12) 0.79320(12) 0.0222(5) Uani 1 1 d . . . . .
C28 C 0.7639(2) 0.41452(13) 0.80502(13) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.706885 0.443534 0.775751 0.033 Uiso 1 1 calc R U . . .
C30 C 0.9359(2) 0.40358(15) 0.90266(14) 0.0339(6) Uani 1 1 d . . . . .
H30 H 0.996031 0.423611 0.938745 0.041 Uiso 1 1 calc R U . . .
C31 C 0.9301(2) 0.33367(14) 0.89288(13) 0.0279(5) Uani 1 1 d . . . . .
C32 C 0.8432(2) 0.30449(13) 0.83946(12) 0.0244(5) Uani 1 1 d . . . . .
H32 H 0.842108 0.256067 0.834018 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8514(2) 0.44398(14) 0.85823(14) 0.0312(6) Uani 1 1 d D . . . .
C33 C 0.8497(12) 0.5197(4) 0.8728(9) 0.052(2) Uani 0.620(15) 1 d D U P A 1
F1 F 0.7640(9) 0.5538(5) 0.8274(5) 0.066(2) Uani 0.620(15) 1 d D U P A 1
F2 F 0.8331(12) 0.5359(3) 0.9374(2) 0.093(3) Uani 0.620(15) 1 d D U P A 1
F3 F 0.9506(7) 0.5508(4) 0.8615(8) 0.114(3) Uani 0.620(15) 1 d D U P A 1
C33' C 0.8590(19) 0.5203(7) 0.8634(15) 0.057(3) Uani 0.380(15) 1 d D U P A 2
F1' F 0.9136(14) 0.5373(4) 0.9290(5) 0.073(3) Uani 0.380(15) 1 d D U P A 2
F2' F 0.7524(15) 0.5490(8) 0.8458(10) 0.089(4) Uani 0.380(15) 1 d D U P A 2
F3' F 0.9399(13) 0.5441(6) 0.8262(6) 0.085(3) Uani 0.380(15) 1 d D U P A 2
C34 C 1.0177(2) 0.28865(16) 0.94100(14) 0.0366(7) Uani 1 1 d . . . . .
F4 F 1.0460(2) 0.31191(13) 1.00739(10) 0.0777(7) Uani 1 1 d . . . . .
F5 F 1.12269(17) 0.27885(12) 0.91851(12) 0.0656(6) Uani 1 1 d . . . . .
F6 F 0.97498(18) 0.22498(11) 0.94626(11) 0.0660(6) Uani 1 1 d . . . . .
C35 C 0.5282(2) 0.35502(12) 0.71912(12) 0.0219(5) Uani 1 1 d . . . . .
C36 C 0.4636(2) 0.38004(12) 0.65434(13) 0.0247(5) Uani 1 1 d . . . . .
H36 H 0.496086 0.372142 0.612021 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3545(2) 0.41585(13) 0.64871(13) 0.0283(5) Uani 1 1 d . . . . .
C38 C 0.3032(2) 0.42879(13) 0.70849(14) 0.0299(6) Uani 1 1 d . . . . .
H38 H 0.228024 0.452977 0.704906 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3652(2) 0.40526(13) 0.77376(14) 0.0285(5) Uani 1 1 d . . . . .
C40 C 0.4744(2) 0.36928(12) 0.77881(13) 0.0263(5) Uani 1 1 d . . . . .
H40 H 0.514209 0.353742 0.824543 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2891(3) 0.43931(18) 0.57672(17) 0.0491(8) Uani 1 1 d D U . . .
F7 F 0.2014(7) 0.3940(4) 0.5482(4) 0.098(2) Uani 0.671(13) 1 d D U P B 1
F8 F 0.2394(8) 0.5013(3) 0.5786(2) 0.0719(17) Uani 0.671(13) 1 d D U P B 1
F9 F 0.3564(5) 0.4427(4) 0.5270(2) 0.0621(14) Uani 0.671(13) 1 d D U P B 1
F7' F 0.2463(14) 0.3910(6) 0.5357(8) 0.086(3) Uani 0.329(13) 1 d D U P B 2
F8' F 0.3722(10) 0.4735(8) 0.5447(8) 0.090(3) Uani 0.329(13) 1 d D U P B 2
F9' F 0.1886(10) 0.4740(7) 0.5788(5) 0.067(3) Uani 0.329(13) 1 d D U P B 2
C42 C 0.3147(3) 0.41777(16) 0.84006(17) 0.0436(7) Uani 1 1 d . . . . .
F10 F 0.2072(2) 0.44764(16) 0.82885(13) 0.1026(10) Uani 1 1 d . . . . .
F11 F 0.3873(3) 0.45838(13) 0.88661(12) 0.0849(8) Uani 1 1 d . . . . .
F12 F 0.3065(2) 0.36135(11) 0.87693(12) 0.0779(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C18 1.893(2) . ?
Rh1 C15 2.233(3) . ?
Rh1 C14 2.260(3) . ?
Rh1 P1 2.2716(6) . ?
Rh1 C13 2.272(2) . ?
Rh1 C16 2.310(3) . ?
Rh1 C17 2.342(2) . ?
Rh1 B1 2.349(3) . ?
P1 C1 1.818(2) . ?
P1 C10 1.847(2) . ?
P1 C7 1.864(2) . ?
N1 C18 1.164(3) . ?
N1 C19 1.401(3) . ?
B1 C27 1.621(3) . ?
B1 C2 1.622(3) . ?
B1 C35 1.640(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.527(4) . ?
C7 C8 1.529(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(4) . ?
C10 C12 1.530(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.414(4) . ?
C13 C17 1.427(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.388(4) . ?
C19 C24 1.397(4) . ?
C20 C21 1.392(4) . ?
C20 C25 1.504(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C26 1.497(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.398(3) . ?
C27 C32 1.404(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C30 C31 1.376(4) . ?
C30 C29 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C34 1.494(4) . ?
C32 H32 0.9500 . ?
C29 C33' 1.492(13) . ?
C29 C33 1.504(8) . ?
C33 F2 1.310(14) . ?
C33 F3 1.325(9) . ?
C33 F1 1.340(18) . ?
C33' F2' 1.30(2) . ?
C33' F3' 1.323(14) . ?
C33' F1' 1.33(3) . ?
C34 F4 1.323(3) . ?
C34 F5 1.325(3) . ?
C34 F6 1.340(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 C41 1.499(4) . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(3) . ?
C39 C42 1.487(4) . ?
C40 H40 0.9500 . ?
C41 F7' 1.261(11) . ?
C41 F9 1.307(5) . ?
C41 F9' 1.310(8) . ?
C41 F8 1.332(5) . ?
C41 F7 1.353(6) . ?
C41 F8' 1.367(10) . ?
C42 F10 1.311(4) . ?
C42 F12 1.316(3) . ?
C42 F11 1.342(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
C18 Rh1 C15 98.58(11) . . ?
C18 Rh1 C14 131.06(10) . . ?
C15 Rh1 C14 36.44(11) . . ?
C18 Rh1 P1 88.74(7) . . ?
C15 Rh1 P1 171.31(8) . . ?
C14 Rh1 P1 138.25(8) . . ?
C18 Rh1 C13 155.60(10) . . ?
C15 Rh1 C13 60.61(10) . . ?
C14 Rh1 C13 36.36(10) . . ?
P1 Rh1 C13 111.16(7) . . ?
C18 Rh1 C16 96.28(10) . . ?
C15 Rh1 C16 36.69(10) . . ?
C14 Rh1 C16 60.30(11) . . ?
P1 Rh1 C16 138.17(8) . . ?
C13 Rh1 C16 59.54(10) . . ?
C18 Rh1 C17 124.24(10) . . ?
C15 Rh1 C17 59.92(10) . . ?
C14 Rh1 C17 60.02(10) . . ?
P1 Rh1 C17 112.01(7) . . ?
C13 Rh1 C17 35.98(10) . . ?
C16 Rh1 C17 34.76(10) . . ?
C18 Rh1 B1 83.85(9) . . ?
C15 Rh1 B1 105.49(10) . . ?
C14 Rh1 B1 91.15(10) . . ?
P1 Rh1 B1 79.82(7) . . ?
C13 Rh1 B1 112.66(10) . . ?
C16 Rh1 B1 141.97(10) . . ?
C17 Rh1 B1 148.30(9) . . ?
C1 P1 C10 106.02(11) . . ?
C1 P1 C7 101.93(11) . . ?
C10 P1 C7 104.83(12) . . ?
C1 P1 Rh1 105.43(8) . . ?
C10 P1 Rh1 117.47(9) . . ?
C7 P1 Rh1 119.35(8) . . ?
C18 N1 C19 171.9(2) . . ?
C27 B1 C2 113.42(19) . . ?
C27 B1 C35 110.61(19) . . ?
C2 B1 C35 109.05(19) . . ?
C27 B1 Rh1 104.56(15) . . ?
C2 B1 Rh1 106.26(15) . . ?
C35 B1 Rh1 112.88(15) . . ?
C6 C1 C2 122.0(2) . . ?
C6 C1 P1 124.63(18) . . ?
C2 C1 P1 113.32(17) . . ?
C1 C2 C3 116.1(2) . . ?
C1 C2 B1 120.9(2) . . ?
C3 C2 B1 123.0(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C9 C7 C8 110.8(2) . . ?
C9 C7 P1 113.49(18) . . ?
C8 C7 P1 115.72(19) . . ?
C9 C7 H7 105.3 . . ?
C8 C7 H7 105.3 . . ?
P1 C7 H7 105.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.6(2) . . ?
C11 C10 P1 113.12(17) . . ?
C12 C10 P1 111.40(18) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
P1 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.3(3) . . ?
C14 C13 Rh1 71.32(15) . . ?
C17 C13 Rh1 74.66(15) . . ?
C14 C13 H13 125.9 . . ?
C17 C13 H13 125.9 . . ?
Rh1 C13 H13 119.9 . . ?
C15 C14 C13 107.5(3) . . ?
C15 C14 Rh1 70.75(15) . . ?
C13 C14 Rh1 72.32(15) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Rh1 C14 H14 122.4 . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 Rh1 72.81(15) . . ?
C16 C15 Rh1 74.59(15) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Rh1 C15 H15 118.5 . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 Rh1 73.87(15) . . ?
C15 C16 Rh1 68.72(14) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
Rh1 C16 H16 123.1 . . ?
C16 C17 C13 107.8(3) . . ?
C16 C17 Rh1 71.36(15) . . ?
C13 C17 Rh1 69.36(14) . . ?
C16 C17 H17 126.1 . . ?
C13 C17 H17 126.1 . . ?
Rh1 C17 H17 124.8 . . ?
N1 C18 Rh1 174.2(2) . . ?
C20 C19 C24 123.4(2) . . ?
C20 C19 N1 119.3(2) . . ?
C24 C19 N1 117.2(2) . . ?
C19 C20 C21 116.9(3) . . ?
C19 C20 C25 121.9(2) . . ?
C21 C20 C25 121.2(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 117.0(3) . . ?
C23 C24 C26 121.8(3) . . ?
C19 C24 C26 121.2(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 115.2(2) . . ?
C28 C27 B1 122.5(2) . . ?
C32 C27 B1 122.3(2) . . ?
C29 C28 C27 122.3(2) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 C34 119.4(2) . . ?
C32 C31 C34 119.7(2) . . ?
C31 C32 C27 122.6(2) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
C30 C29 C28 120.9(2) . . ?
C30 C29 C33' 120.1(11) . . ?
C28 C29 C33' 118.9(11) . . ?
C30 C29 C33 118.4(7) . . ?
C28 C29 C33 120.6(7) . . ?
F2 C33 F3 107.9(11) . . ?
F2 C33 F1 106.2(7) . . ?
F3 C33 F1 101.0(10) . . ?
F2 C33 C29 114.7(8) . . ?
F3 C33 C29 112.4(7) . . ?
F1 C33 C29 113.6(12) . . ?
F2' C33' F3' 113(2) . . ?
F2' C33' F1' 112.0(14) . . ?
F3' C33' F1' 100.1(14) . . ?
F2' C33' C29 112.0(15) . . ?
F3' C33' C29 110.6(11) . . ?
F1' C33' C29 108.8(17) . . ?
F4 C34 F5 106.5(2) . . ?
F4 C34 F6 105.9(2) . . ?
F5 C34 F6 103.5(3) . . ?
F4 C34 C31 113.4(3) . . ?
F5 C34 C31 113.7(2) . . ?
F6 C34 C31 113.0(2) . . ?
C36 C35 C40 114.7(2) . . ?
C36 C35 B1 127.7(2) . . ?
C40 C35 B1 117.5(2) . . ?
C37 C36 C35 123.2(2) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 C41 119.3(2) . . ?
C36 C37 C41 119.8(2) . . ?
C37 C38 C39 117.6(2) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 H38 121.2 . . ?
C38 C39 C40 121.1(2) . . ?
C38 C39 C42 120.1(2) . . ?
C40 C39 C42 118.8(2) . . ?
C39 C40 C35 122.6(2) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F7' C41 F9' 100.2(7) . . ?
F9 C41 F8 105.5(4) . . ?
F9 C41 F7 101.9(4) . . ?
F8 C41 F7 109.4(4) . . ?
F7' C41 F8' 107.4(8) . . ?
F9' C41 F8' 114.1(7) . . ?
F7' C41 C37 113.7(7) . . ?
F9 C41 C37 115.3(3) . . ?
F9' C41 C37 113.9(5) . . ?
F8 C41 C37 112.8(3) . . ?
F7 C41 C37 111.1(4) . . ?
F8' C41 C37 107.4(6) . . ?
F10 C42 F12 108.0(3) . . ?
F10 C42 F11 105.4(3) . . ?
F12 C42 F11 103.5(3) . . ?
F10 C42 C39 114.0(3) . . ?
F12 C42 C39 112.7(2) . . ?
F11 C42 C39 112.4(3) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.076

