# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_oz332
_database_code_depnum_ccdc_archive 'CCDC 1518497'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        PNPRh(C2F4)
_chemical_name_common            PNPRh(C2F4)
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 F4 N P2 Rh'
_chemical_formula_sum            'C28 H40 F4 N P2 Rh'
_chemical_formula_weight         631.46

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   22.851(7)
_cell_length_b                   9.929(3)
_cell_length_c                   16.292(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.487(2)
_cell_angle_gamma                90.00
_cell_volume                     2769.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6673
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14428
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.03
_reflns_number_total             3031
_reflns_number_gt                2775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+7.1227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3031
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.0000 1.06184(2) 0.2500 0.01709(10) Uani 1 2 d S . .
P1 P 0.11174(3) 1.02425(6) 0.43231(5) 0.01706(14) Uani 1 1 d . . .
F1 F -0.10129(11) 1.29802(19) 0.17343(15) 0.0450(5) Uani 1 1 d . . .
N1 N 0.0000 0.8549(3) 0.2500 0.0174(5) Uani 1 2 d S . .
C1 C 0.14374(15) 1.1124(3) 0.5563(2) 0.0221(5) Uani 1 1 d . . .
H1 H 0.1860 1.0580 0.6190 0.027 Uiso 1 1 calc R . .
F2 F -0.00692(12) 1.29771(19) 0.35054(15) 0.0462(5) Uani 1 1 d . . .
C2 C 0.07995(17) 1.1185(3) 0.5621(2) 0.0339(6) Uani 1 1 d . . .
H2A H 0.0989 1.1668 0.6267 0.051 Uiso 1 1 calc R . .
H2B H 0.0658 1.0287 0.5649 0.051 Uiso 1 1 calc R . .
H2C H 0.0350 1.1637 0.4984 0.051 Uiso 1 1 calc R . .
C3 C 0.17886(17) 1.2518(3) 0.5716(2) 0.0309(6) Uani 1 1 d . . .
H3A H 0.1400 1.3083 0.5107 0.046 Uiso 1 1 calc R . .
H3B H 0.2225 1.2426 0.5755 0.046 Uiso 1 1 calc R . .
H3C H 0.1961 1.2915 0.6382 0.046 Uiso 1 1 calc R . .
C4 C 0.09336(13) 0.8522(2) 0.44772(19) 0.0176(4) Uani 1 1 d . . .
C5 C 0.03534(13) 0.7851(2) 0.34763(18) 0.0164(4) Uani 1 1 d . . .
C6 C 0.01368(14) 0.6555(2) 0.35367(19) 0.0189(5) Uani 1 1 d . . .
H6 H -0.0252 0.6091 0.2894 0.023 Uiso 1 1 calc R . .
C7 C 0.04926(14) 0.5959(2) 0.4536(2) 0.0194(5) Uani 1 1 d . . .
H7 H 0.0334 0.5102 0.4549 0.023 Uiso 1 1 calc R . .
C8 C 0.10803(14) 0.6600(2) 0.55246(19) 0.0194(5) Uani 1 1 d . . .
C9 C 0.14644(15) 0.5933(3) 0.6609(2) 0.0252(5) Uani 1 1 d . . .
H9A H 0.1968 0.5596 0.6919 0.038 Uiso 1 1 calc R . .
H9B H 0.1144 0.5200 0.6499 0.038 Uiso 1 1 calc R . .
H9C H 0.1525 0.6578 0.7100 0.038 Uiso 1 1 calc R . .
C10 C 0.12880(14) 0.7895(2) 0.54690(19) 0.0194(5) Uani 1 1 d . . .
H10 H 0.1676 0.8351 0.6117 0.023 Uiso 1 1 calc R . .
C11 C 0.20108(15) 1.0172(3) 0.4513(2) 0.0244(5) Uani 1 1 d . . .
H11 H 0.2168 1.1104 0.4549 0.029 Uiso 1 1 calc R . .
C12 C 0.18242(19) 0.9524(3) 0.3514(3) 0.0356(7) Uani 1 1 d . . .
H12A H 0.2292 0.9468 0.3626 0.053 Uiso 1 1 calc R . .
H12B H 0.1444 1.0060 0.2877 0.053 Uiso 1 1 calc R . .
H12C H 0.1619 0.8635 0.3412 0.053 Uiso 1 1 calc R . .
C13 C 0.26997(16) 0.9482(3) 0.5568(2) 0.0294(6) Uani 1 1 d . . .
H13A H 0.2556 0.8580 0.5583 0.044 Uiso 1 1 calc R . .
H13B H 0.2842 0.9975 0.6186 0.044 Uiso 1 1 calc R . .
H13C H 0.3135 0.9457 0.5602 0.044 Uiso 1 1 calc R . .
C14 C -0.02640(18) 1.2521(3) 0.2564(2) 0.0366(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 C14 2.006(3) . ?
Rh1 C14 2.006(3) 2 ?
Rh1 N1 2.054(3) . ?
Rh1 P1 2.3309(11) 2 ?
Rh1 P1 2.3309(11) . ?
P1 C4 1.816(2) . ?
P1 C1 1.851(3) . ?
P1 C11 1.852(3) . ?
F1 C14 1.378(3) . ?
N1 C5 1.401(3) 2 ?
N1 C5 1.401(3) . ?
C1 C2 1.523(4) . ?
C1 C3 1.535(4) . ?
C1 H1 0.9800 . ?
F2 C14 1.361(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C10 1.386(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C8 C10 1.394(3) . ?
C8 C9 1.509(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C13 1.522(4) . ?
C11 C12 1.525(4) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C14 1.354(7) 2 ?

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
C14 Rh1 C14 39.4(2) . 2 ?
C14 Rh1 N1 160.28(10) . . ?
C14 Rh1 N1 160.28(10) 2 . ?
C14 Rh1 P1 95.95(8) . 2 ?
C14 Rh1 P1 101.41(8) 2 2 ?
N1 Rh1 P1 80.785(17) . 2 ?
C14 Rh1 P1 101.41(8) . . ?
C14 Rh1 P1 95.95(8) 2 . ?
N1 Rh1 P1 80.786(17) . . ?
P1 Rh1 P1 161.57(3) 2 . ?
C4 P1 C1 104.74(11) . . ?
C4 P1 C11 105.76(11) . . ?
C1 P1 C11 103.92(12) . . ?
C4 P1 Rh1 99.69(8) . . ?
C1 P1 Rh1 128.49(9) . . ?
C11 P1 Rh1 112.01(9) . . ?
C5 N1 C5 120.6(3) 2 . ?
C5 N1 Rh1 119.70(14) 2 . ?
C5 N1 Rh1 119.70(14) . . ?
C2 C1 C3 111.9(2) . . ?
C2 C1 P1 112.59(18) . . ?
C3 C1 P1 112.93(18) . . ?
C2 C1 H1 106.3 . . ?
C3 C1 H1 106.3 . . ?
P1 C1 H1 106.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C4 C5 120.7(2) . . ?
C10 C4 P1 125.04(18) . . ?
C5 C4 P1 114.24(17) . . ?
C6 C5 N1 124.6(2) . . ?
C6 C5 C4 117.1(2) . . ?
N1 C5 C4 118.1(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C10 117.1(2) . . ?
C7 C8 C9 121.4(2) . . ?
C10 C8 C9 121.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C8 122.0(2) . . ?
C4 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C13 C11 C12 111.4(2) . . ?
C13 C11 P1 113.98(19) . . ?
C12 C11 P1 109.84(19) . . ?
C13 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
P1 C11 H11 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C14 F2 120.9(3) 2 . ?
C14 C14 F1 120.2(3) 2 . ?
F2 C14 F1 105.2(2) . . ?
C14 C14 Rh1 70.28(10) 2 . ?
F2 C14 Rh1 119.1(2) . . ?
F1 C14 Rh1 118.78(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.083
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isooctane'
####################################################################### 
# 
# 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_oz342
_database_code_depnum_ccdc_archive 'CCDC 1518498'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (PNP)Rh=CF2
_chemical_name_common            none(PNP)Rh=CF2
_chemical_melting_point          none
_chemical_formula_moiety         none
_chemical_formula_sum            'C27 H40 F2 N P2 Rh'
_chemical_formula_weight         581.45

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   p_n_a_21

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

_cell_length_a                   16.693(6)
_cell_length_b                   16.565(6)
_cell_length_c                   9.888(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2734.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5459
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30909
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6606
_reflns_number_gt                5169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.3326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         6606
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.251682(16) 0.959609(14) 0.16249(5) 0.01973(7) Uani 1 1 d . . .
P1 P 0.32060(6) 0.98615(6) 0.35934(10) 0.0227(2) Uani 1 1 d . . .
F1 F 0.29340(17) 1.03835(16) -0.0855(2) 0.0487(7) Uani 1 1 d . . .
N1 N 0.20589(17) 0.86926(18) 0.2801(3) 0.0202(6) Uani 1 1 d . . .
C1 C 0.3032(2) 1.0288(2) 0.0489(4) 0.0287(9) Uani 1 1 d . . .
P2 P 0.15420(5) 0.91813(6) 0.01332(9) 0.02001(19) Uani 1 1 d . . .
F2 F 0.36703(16) 1.07566(18) 0.0706(3) 0.0560(8) Uani 1 1 d . . .
C2 C 0.3114(2) 0.8891(2) 0.4433(4) 0.0221(8) Uani 1 1 d . . .
C3 C 0.3601(2) 0.8605(2) 0.5454(4) 0.0244(8) Uani 1 1 d . . .
H3A H 0.3989 0.8960 0.5830 0.029 Uiso 1 1 calc R . .
C4 C 0.3551(2) 0.7821(2) 0.5959(4) 0.0269(9) Uani 1 1 d . . .
C5 C 0.2977(2) 0.7325(2) 0.5368(4) 0.0247(8) Uani 1 1 d . . .
H5A H 0.2932 0.6782 0.5668 0.030 Uiso 1 1 calc R . .
C6 C 0.2471(2) 0.7594(2) 0.4361(4) 0.0214(9) Uani 1 1 d . . .
H6A H 0.2084 0.7236 0.3992 0.026 Uiso 1 1 calc R . .
C7 C 0.25178(19) 0.8386(2) 0.3871(3) 0.0197(7) Uani 1 1 d . . .
C8 C 0.4116(2) 0.7521(3) 0.7025(4) 0.0347(10) Uani 1 1 d . . .
H8A H 0.4476 0.7960 0.7299 0.052 Uiso 1 1 calc R . .
H8B H 0.4433 0.7072 0.6662 0.052 Uiso 1 1 calc R . .
H8C H 0.3810 0.7335 0.7811 0.052 Uiso 1 1 calc R . .
C9 C 0.1306(2) 0.8356(2) 0.2489(3) 0.0188(7) Uani 1 1 d . . .
C10 C 0.0816(2) 0.7956(2) 0.3446(4) 0.0232(8) Uani 1 1 d . . .
H10A H 0.0999 0.7887 0.4348 0.028 Uiso 1 1 calc R . .
C11 C 0.0073(2) 0.7666(2) 0.3077(4) 0.0257(9) Uani 1 1 d . . .
H11A H -0.0242 0.7396 0.3737 0.031 Uiso 1 1 calc R . .
C12 C -0.0233(2) 0.7752(2) 0.1781(4) 0.0256(8) Uani 1 1 d . . .
C13 C 0.0229(2) 0.8181(2) 0.0863(4) 0.0254(8) Uani 1 1 d . . .
H13A H 0.0032 0.8259 -0.0028 0.031 Uiso 1 1 calc R . .
C14 C 0.0976(2) 0.8501(2) 0.1211(3) 0.0201(8) Uani 1 1 d . . .
C15 C -0.1041(2) 0.7433(2) 0.1396(4) 0.0360(10) Uani 1 1 d . . .
H15A H -0.1275 0.7146 0.2168 0.054 Uiso 1 1 calc R . .
H15B H -0.0985 0.7061 0.0631 0.054 Uiso 1 1 calc R . .
H15C H -0.1390 0.7883 0.1139 0.054 Uiso 1 1 calc R . .
C16 C 0.1853(2) 0.8612(2) -0.1367(4) 0.0255(8) Uani 1 1 d . . .
H16A H 0.2200 0.8978 -0.1918 0.031 Uiso 1 1 calc R . .
C17 C 0.2372(3) 0.7919(4) -0.0906(5) 0.0422(12) Uani 1 1 d . . .
H17A H 0.2552 0.7610 -0.1695 0.063 Uiso 1 1 calc R . .
H17B H 0.2064 0.7568 -0.0304 0.063 Uiso 1 1 calc R . .
H17C H 0.2840 0.8131 -0.0421 0.063 Uiso 1 1 calc R . .
C18 C 0.1191(2) 0.8312(3) -0.2289(4) 0.0347(10) Uani 1 1 d . . .
H18A H 0.1426 0.8026 -0.3059 0.052 Uiso 1 1 calc R . .
H18B H 0.0878 0.8773 -0.2617 0.052 Uiso 1 1 calc R . .
H18C H 0.0840 0.7945 -0.1786 0.052 Uiso 1 1 calc R . .
C19 C 0.0772(2) 0.9896(2) -0.0465(4) 0.0235(8) Uani 1 1 d . . .
H19A H 0.0324 0.9573 -0.0864 0.028 Uiso 1 1 calc R . .
C20 C 0.1086(2) 1.0456(2) -0.1558(4) 0.0294(9) Uani 1 1 d . . .
H20A H 0.0657 1.0821 -0.1849 0.044 Uiso 1 1 calc R . .
H20B H 0.1269 1.0136 -0.2332 0.044 Uiso 1 1 calc R . .
H20C H 0.1534 1.0773 -0.1200 0.044 Uiso 1 1 calc R . .
C21 C 0.0433(3) 1.0373(2) 0.0721(4) 0.0367(10) Uani 1 1 d . . .
H21A H 0.0022 1.0748 0.0392 0.055 Uiso 1 1 calc R . .
H21B H 0.0864 1.0678 0.1158 0.055 Uiso 1 1 calc R . .
H21C H 0.0193 1.0000 0.1375 0.055 Uiso 1 1 calc R . .
C22 C 0.2644(3) 1.0586(3) 0.4658(4) 0.0311(10) Uani 1 1 d . . .
H22A H 0.2704 1.1130 0.4231 0.037 Uiso 1 1 calc R . .
C23 C 0.1747(3) 1.0382(3) 0.4639(4) 0.0377(11) Uani 1 1 d . . .
H23A H 0.1455 1.0772 0.5197 0.057 Uiso 1 1 calc R . .
H23B H 0.1666 0.9837 0.5001 0.057 Uiso 1 1 calc R . .
H23C H 0.1548 1.0406 0.3708 0.057 Uiso 1 1 calc R . .
C24 C 0.2957(3) 1.0655(3) 0.6098(4) 0.0396(11) Uani 1 1 d . . .
H24A H 0.2634 1.1050 0.6597 0.059 Uiso 1 1 calc R . .
H24B H 0.3516 1.0833 0.6080 0.059 Uiso 1 1 calc R . .
H24C H 0.2921 1.0128 0.6544 0.059 Uiso 1 1 calc R . .
C25 C 0.4266(2) 1.0137(2) 0.3817(4) 0.0319(10) Uani 1 1 d . . .
H25A H 0.4413 1.0001 0.4771 0.038 Uiso 1 1 calc R . .
C26 C 0.4428(3) 1.1038(3) 0.3626(5) 0.0503(13) Uani 1 1 d . . .
H26A H 0.5000 1.1146 0.3765 0.075 Uiso 1 1 calc R . .
H26B H 0.4114 1.1347 0.4283 0.075 Uiso 1 1 calc R . .
H26C H 0.4276 1.1198 0.2708 0.075 Uiso 1 1 calc R . .
C27 C 0.4794(2) 0.9626(3) 0.2899(5) 0.0427(12) Uani 1 1 d . . .
H27A H 0.5356 0.9776 0.3034 0.064 Uiso 1 1 calc R . .
H27B H 0.4644 0.9720 0.1954 0.064 Uiso 1 1 calc R . .
H27C H 0.4721 0.9054 0.3119 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.821(4) . ?
Rh1 N1 2.043(3) . ?
Rh1 P2 2.3012(11) . ?
Rh1 P1 2.3033(12) . ?
P1 C2 1.816(4) . ?
P1 C25 1.840(4) . ?
P1 C22 1.852(4) . ?
F1 C1 1.348(5) . ?
N1 C7 1.402(4) . ?
N1 C9 1.409(4) . ?
C1 F2 1.335(4) . ?
P2 C14 1.816(4) . ?
P2 C16 1.833(4) . ?
P2 C19 1.845(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.413(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.392(5) . ?
C4 C8 1.500(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.400(5) . ?
C9 C14 1.399(5) . ?
C9 C10 1.417(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.388(6) . ?
C12 C13 1.386(5) . ?
C12 C15 1.497(5) . ?
C13 C14 1.399(5) . ?
C16 C17 1.508(6) . ?
C16 C18 1.517(5) . ?
C19 C20 1.518(5) . ?
C19 C21 1.523(5) . ?
C22 C24 1.521(6) . ?
C22 C23 1.535(6) . ?
C25 C27 1.522(6) . ?
C25 C26 1.528(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N1 171.39(15) . . ?
C1 Rh1 P2 97.29(13) . . ?
N1 Rh1 P2 83.19(9) . . ?
C1 Rh1 P1 99.49(13) . . ?
N1 Rh1 P1 81.13(9) . . ?
P2 Rh1 P1 162.14(4) . . ?
C2 P1 C25 104.26(18) . . ?
C2 P1 C22 105.72(19) . . ?
C25 P1 C22 104.95(19) . . ?
C2 P1 Rh1 100.07(12) . . ?
C25 P1 Rh1 128.99(14) . . ?
C22 P1 Rh1 110.54(14) . . ?
C7 N1 C9 120.6(3) . . ?
C7 N1 Rh1 119.4(2) . . ?
C9 N1 Rh1 119.9(2) . . ?
F2 C1 F1 100.8(3) . . ?
F2 C1 Rh1 130.1(3) . . ?
F1 C1 Rh1 128.6(3) . . ?
C14 P2 C16 107.62(17) . . ?
C14 P2 C19 102.95(17) . . ?
C16 P2 C19 105.58(17) . . ?
C14 P2 Rh1 100.20(12) . . ?
C16 P2 Rh1 118.15(13) . . ?
C19 P2 Rh1 120.42(13) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 P1 126.0(3) . . ?
C7 C2 P1 113.8(3) . . ?
C2 C3 C4 123.1(3) . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C8 122.2(4) . . ?
C3 C4 C8 121.6(4) . . ?
C6 C5 C4 122.3(3) . . ?
C5 C6 C7 121.2(3) . . ?
N1 C7 C6 124.8(3) . . ?
N1 C7 C2 117.8(3) . . ?
C6 C7 C2 117.2(3) . . ?
C14 C9 N1 118.8(3) . . ?
C14 C9 C10 117.1(3) . . ?
N1 C9 C10 123.7(3) . . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C12 122.7(4) . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 C15 121.1(4) . . ?
C11 C12 C15 122.0(4) . . ?
C12 C13 C14 122.0(3) . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 P2 123.7(3) . . ?
C9 C14 P2 115.5(3) . . ?
C17 C16 C18 110.6(3) . . ?
C17 C16 P2 108.1(3) . . ?
C18 C16 P2 116.6(3) . . ?
C20 C19 C21 111.1(3) . . ?
C20 C19 P2 112.3(3) . . ?
C21 C19 P2 110.2(3) . . ?
C24 C22 C23 111.3(4) . . ?
C24 C22 P1 114.0(3) . . ?
C23 C22 P1 110.2(3) . . ?
C27 C25 C26 111.5(4) . . ?
C27 C25 P1 110.3(3) . . ?
C26 C25 P1 113.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.081
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isooctane'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1518499'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(PNP)RhCF][CHB11Cl11]'
_chemical_name_common            '[(PNP)RhCF][CHB11Cl11]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 F N P2 Rh, C H B11 Cl11'
_chemical_formula_sum            'C28 H41 B11 Cl11 F N P2 Rh'
_chemical_formula_weight         1084.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_HALL  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   20.427(5)
_cell_length_b                   19.756(5)
_cell_length_c                   11.606(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4683(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.07

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4087
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49546
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.68
_reflns_number_total             10849
_reflns_number_gt                9513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0764P)²+9.0845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_number_reflns         10849
_refine_ls_number_parameters     511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.33904(2) 0.51145(2) 0.65238(5) 0.02912(11) Uani 1 1 d . . .
P1 P 0.35191(7) 0.39669(7) 0.60768(13) 0.0259(3) Uani 1 1 d . . .
P2 P 0.36143(7) 0.62313(7) 0.70496(13) 0.0250(3) Uani 1 1 d . . .
N1 N 0.4377(2) 0.5067(2) 0.6543(6) 0.0277(8) Uani 1 1 d . . .
B1 B 0.8630(4) 0.5554(4) 0.5633(8) 0.0424(19) Uani 1 1 d . . .
B2 B 0.8510(3) 0.4692(4) 0.5096(7) 0.0368(15) Uani 1 1 d . . .
B3 B 0.9041(3) 0.4148(4) 0.5903(6) 0.0301(13) Uani 1 1 d . . .
B4 B 0.9460(3) 0.4653(4) 0.6898(5) 0.0291(13) Uani 1 1 d . . .
B5 B 0.9214(4) 0.5511(3) 0.6721(8) 0.0426(19) Uani 1 1 d . . .
B6 B 0.8358(4) 0.5562(4) 0.7042(9) 0.047(2) Uani 1 1 d . . .
B7 B 0.7940(4) 0.5064(4) 0.6035(8) 0.0396(16) Uani 1 1 d . . .
B8 B 0.8184(3) 0.4197(3) 0.6211(6) 0.0300(14) Uani 1 1 d . . .
B9 B 0.8784(3) 0.4177(3) 0.7352(6) 0.0301(14) Uani 1 1 d . . .
B10 B 0.8889(4) 0.5014(4) 0.7877(6) 0.0392(17) Uani 1 1 d . . .
B11 B 0.8084(3) 0.4739(3) 0.7420(6) 0.0302(14) Uani 1 1 d . . .
Cl1 Cl 0.86189(11) 0.62389(11) 0.4656(2) 0.0771(8) Uani 1 1 d . . .
Cl2 Cl 0.83840(10) 0.45318(14) 0.36151(16) 0.0662(6) Uani 1 1 d . . .
Cl3 Cl 0.94413(9) 0.34703(8) 0.52002(17) 0.0467(4) Uani 1 1 d . . .
Cl4 Cl 1.02928(8) 0.44667(10) 0.72711(16) 0.0472(4) Uani 1 1 d . . .
Cl5 Cl 0.97890(10) 0.61683(10) 0.6939(2) 0.0664(6) Uani 1 1 d . . .
Cl6 Cl 0.80062(13) 0.63018(9) 0.7654(3) 0.0849(10) Uani 1 1 d . . .
Cl7 Cl 0.71262(9) 0.52628(13) 0.5584(2) 0.0706(7) Uani 1 1 d . . .
Cl8 Cl 0.76517(8) 0.34988(9) 0.59413(16) 0.0443(4) Uani 1 1 d . . .
Cl9 Cl 0.88507(9) 0.34431(10) 0.82456(16) 0.0513(5) Uani 1 1 d . . .
Cl10 Cl 0.90958(10) 0.51812(14) 0.93364(17) 0.0675(6) Uani 1 1 d . . .
Cl11 Cl 0.74494(9) 0.46028(9) 0.84398(16) 0.0469(4) Uani 1 1 d . . .
C1 C 0.2564(3) 0.5167(4) 0.6359(7) 0.0430(16) Uani 1 1 d . . .
C2 C 0.4704(3) 0.4440(3) 0.6741(5) 0.0264(11) Uani 1 1 d . . .
C3 C 0.4352(3) 0.3842(2) 0.6535(6) 0.0285(10) Uani 1 1 d . . .
C4 C 0.4634(3) 0.3210(3) 0.6772(5) 0.0331(13) Uani 1 1 d . . .
H4 H 0.4395 0.2818 0.6626 0.040 Uiso 1 1 calc R . .
C5 C 0.5260(3) 0.3157(3) 0.7218(6) 0.0380(14) Uani 1 1 d . . .
C6 C 0.5594(3) 0.3749(3) 0.7456(6) 0.0400(15) Uani 1 1 d . . .
H6 H 0.6009 0.3723 0.7784 0.048 Uiso 1 1 calc R . .
C7 C 0.5325(3) 0.4384(3) 0.7219(6) 0.0335(13) Uani 1 1 d . . .
H7 H 0.5565 0.4772 0.7383 0.040 Uiso 1 1 calc R . .
C8 C 0.4751(3) 0.5655(2) 0.6341(4) 0.0243(11) Uani 1 1 d . . .
C9 C 0.5369(3) 0.5680(3) 0.5852(5) 0.0307(12) Uani 1 1 d . . .
H9 H 0.5569 0.5279 0.5627 0.037 Uiso 1 1 calc R . .
C10 C 0.5697(3) 0.6282(3) 0.5686(6) 0.0354(13) Uani 1 1 d . . .
H10 H 0.6115 0.6272 0.5373 0.042 Uiso 1 1 calc R . .
C11 C 0.5424(3) 0.6902(3) 0.5971(6) 0.0354(13) Uani 1 1 d . . .
C12 C 0.4790(3) 0.6894(3) 0.6426(6) 0.0335(12) Uani 1 1 d . . .
H12 H 0.4591 0.7301 0.6626 0.040 Uiso 1 1 calc R . .
C13 C 0.4450(3) 0.6293(2) 0.6587(6) 0.0270(10) Uani 1 1 d . . .
C14 C 0.5561(4) 0.2478(4) 0.7488(9) 0.061(2) Uani 1 1 d . . .
H14A H 0.5410 0.2326 0.8227 0.091 Uiso 1 1 calc R . .
H14B H 0.6029 0.2520 0.7498 0.091 Uiso 1 1 calc R . .
H14C H 0.5434 0.2157 0.6909 0.091 Uiso 1 1 calc R . .
C15 C 0.5788(4) 0.7556(3) 0.5765(7) 0.0502(18) Uani 1 1 d . . .
H15A H 0.5853 0.7784 0.6486 0.075 Uiso 1 1 calc R . .
H15B H 0.5537 0.7839 0.5259 0.075 Uiso 1 1 calc R . .
H15C H 0.6205 0.7459 0.5420 0.075 Uiso 1 1 calc R . .
C16 C 0.3591(5) 0.3055(3) 0.4222(6) 0.053(2) Uani 1 1 d . . .
H16A H 0.3524 0.2990 0.3411 0.079 Uiso 1 1 calc R . .
H16B H 0.3297 0.2770 0.4646 0.079 Uiso 1 1 calc R . .
H16C H 0.4035 0.2941 0.4416 0.079 Uiso 1 1 calc R . .
C17 C 0.3461(3) 0.3795(3) 0.4529(5) 0.0288(12) Uani 1 1 d . . .
H17 H 0.3014 0.3903 0.4286 0.035 Uiso 1 1 calc R . .
C18 C 0.3922(3) 0.4266(3) 0.3880(5) 0.0396(14) Uani 1 1 d . . .
H18A H 0.4367 0.4130 0.4015 0.059 Uiso 1 1 calc R . .
H18B H 0.3861 0.4722 0.4146 0.059 Uiso 1 1 calc R . .
H18C H 0.3829 0.4243 0.3070 0.059 Uiso 1 1 calc R . .
C19 C 0.2302(3) 0.3377(5) 0.6419(9) 0.063(2) Uani 1 1 d . . .
H19A H 0.2084 0.2960 0.6604 0.095 Uiso 1 1 calc R . .
H19B H 0.2287 0.3449 0.5601 0.095 Uiso 1 1 calc R . .
H19C H 0.2087 0.3745 0.6805 0.095 Uiso 1 1 calc R . .
C20 C 0.3018(3) 0.3339(3) 0.6814(6) 0.0392(15) Uani 1 1 d . . .
H20 H 0.3187 0.2889 0.6617 0.047 Uiso 1 1 calc R . .
C21 C 0.3073(5) 0.3429(4) 0.8126(7) 0.065(2) Uani 1 1 d . . .
H21A H 0.2983 0.3891 0.8325 0.097 Uiso 1 1 calc R . .
H21B H 0.3508 0.3313 0.8371 0.097 Uiso 1 1 calc R . .
H21C H 0.2763 0.3138 0.8503 0.097 Uiso 1 1 calc R . .
C22 C 0.4008(4) 0.5832(4) 0.9188(6) 0.0531(19) Uani 1 1 d . . .
H22A H 0.4458 0.5901 0.8981 0.080 Uiso 1 1 calc R . .
H22B H 0.3870 0.5392 0.8936 0.080 Uiso 1 1 calc R . .
H22C H 0.3962 0.5864 1.0010 0.080 Uiso 1 1 calc R . .
C23 C 0.3588(3) 0.6368(3) 0.8618(5) 0.0321(12) Uani 1 1 d . . .
H23 H 0.3136 0.6301 0.8874 0.039 Uiso 1 1 calc R . .
C24 C 0.3798(4) 0.7088(4) 0.8970(6) 0.0534(19) Uani 1 1 d . . .
H24A H 0.3894 0.7097 0.9780 0.080 Uiso 1 1 calc R . .
H24B H 0.3450 0.7399 0.8807 0.080 Uiso 1 1 calc R . .
H24C H 0.4181 0.7216 0.8544 0.080 Uiso 1 1 calc R . .
C25 C 0.2475(4) 0.6974(4) 0.6800(9) 0.067(3) Uani 1 1 d . . .
H25A H 0.2268 0.7378 0.6516 0.100 Uiso 1 1 calc R . .
H25B H 0.2469 0.6977 0.7627 0.100 Uiso 1 1 calc R . .
H25C H 0.2241 0.6585 0.6524 0.100 Uiso 1 1 calc R . .
C26 C 0.3184(3) 0.6947(3) 0.6374(6) 0.0376(14) Uani 1 1 d . . .
H26 H 0.3404 0.7367 0.6604 0.045 Uiso 1 1 calc R . .
C27 C 0.3214(5) 0.6890(4) 0.5070(7) 0.058(2) Uani 1 1 d . . .
H27A H 0.2953 0.6512 0.4823 0.088 Uiso 1 1 calc R . .
H27B H 0.3660 0.6822 0.4834 0.088 Uiso 1 1 calc R . .
H27C H 0.3049 0.7298 0.4730 0.088 Uiso 1 1 calc R . .
C28 C 0.9252(3) 0.4962(3) 0.5604(5) 0.0277(12) Uani 1 1 d . . .
F1 F 0.1966(2) 0.5211(3) 0.6116(4) 0.0692(15) Uani 1 1 d . . .
H28 H 0.956(3) 0.506(3) 0.509(5) 0.015(13) 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 C1 1.702(7) . ?
Rh1 N1 2.019(4) . ?
Rh1 P2 2.3344(15) . ?
Rh1 P1 2.3405(16) . ?
P1 C3 1.799(6) . ?
P1 C20 1.822(6) . ?
P1 C17 1.832(6) . ?
P2 C13 1.793(5) . ?
P2 C26 1.840(6) . ?
P2 C23 1.841(6) . ?
N1 C8 1.409(7) . ?
N1 C2 1.425(6) . ?
B1 C28 1.727(9) . ?
B1 B6 1.728(12) . ?
B1 B5 1.739(13) . ?
B1 Cl1 1.765(7) . ?
B1 B7 1.773(11) . ?
B1 B2 1.830(12) . ?
B2 C28 1.711(9) . ?
B2 B8 1.753(10) . ?
B2 B7 1.755(11) . ?
B2 Cl2 1.767(8) . ?
B2 B3 1.792(10) . ?
B3 C28 1.701(9) . ?
B3 B4 1.749(10) . ?
B3 B9 1.762(9) . ?
B3 Cl3 1.768(7) . ?
B3 B8 1.790(9) . ?
B4 C28 1.677(9) . ?
B4 B9 1.750(9) . ?
B4 B10 1.777(10) . ?
B4 B5 1.780(10) . ?
B4 Cl4 1.794(6) . ?
B5 C28 1.692(10) . ?
B5 Cl5 1.769(7) . ?
B5 B10 1.790(11) . ?
B5 B6 1.791(10) . ?
B6 B7 1.750(13) . ?
B6 B11 1.774(10) . ?
B6 Cl6 1.776(8) . ?
B6 B10 1.813(13) . ?
B7 B11 1.755(11) . ?
B7 Cl7 1.787(8) . ?
B7 B8 1.796(10) . ?
B8 B11 1.777(10) . ?
B8 Cl8 1.783(7) . ?
B8 B9 1.806(9) . ?
B9 B10 1.775(10) . ?
B9 Cl9 1.788(7) . ?
B9 B11 1.812(10) . ?
B10 Cl10 1.777(8) . ?
B10 B11 1.810(10) . ?
B11 Cl11 1.777(7) . ?
C1 F1 1.257(8) . ?
C2 C7 1.391(8) . ?
C2 C3 1.405(7) . ?
C3 C4 1.402(7) . ?
C4 C5 1.383(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(9) . ?
C5 C14 1.508(9) . ?
C6 C7 1.397(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.384(8) . ?
C8 C13 1.431(7) . ?
C9 C10 1.378(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(8) . ?
C11 C15 1.509(8) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.528(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.523(8) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.535(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.538(10) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.514(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.540(9) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.532(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.519(10) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.89(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N1 174.1(3) . . ?
C1 Rh1 P2 99.5(2) . . ?
N1 Rh1 P2 81.08(13) . . ?
C1 Rh1 P1 98.4(2) . . ?
N1 Rh1 P1 81.11(12) . . ?
P2 Rh1 P1 162.06(5) . . ?
C3 P1 C20 107.4(3) . . ?
C3 P1 C17 109.0(3) . . ?
C20 P1 C17 107.3(3) . . ?
C3 P1 Rh1 100.02(17) . . ?
C20 P1 Rh1 119.5(2) . . ?
C17 P1 Rh1 112.93(19) . . ?
C13 P2 C26 106.0(3) . . ?
C13 P2 C23 108.3(3) . . ?
C26 P2 C23 107.1(3) . . ?
C13 P2 Rh1 99.90(17) . . ?
C26 P2 Rh1 121.4(2) . . ?
C23 P2 Rh1 113.0(2) . . ?
C8 N1 C2 119.3(4) . . ?
C8 N1 Rh1 120.1(3) . . ?
C2 N1 Rh1 120.6(3) . . ?
C28 B1 B6 105.2(5) . . ?
C28 B1 B5 58.4(4) . . ?
B6 B1 B5 62.2(5) . . ?
C28 B1 Cl1 121.1(5) . . ?
B6 B1 Cl1 126.7(5) . . ?
B5 B1 Cl1 120.9(5) . . ?
C28 B1 B7 102.7(5) . . ?
B6 B1 B7 60.0(5) . . ?
B5 B1 B7 109.1(5) . . ?
Cl1 B1 B7 125.3(5) . . ?
C28 B1 B2 57.4(4) . . ?
B6 B1 B2 106.7(5) . . ?
B5 B1 B2 107.1(5) . . ?
Cl1 B1 B2 119.5(6) . . ?
B7 B1 B2 58.3(4) . . ?
C28 B2 B8 104.9(5) . . ?
C28 B2 B7 104.1(6) . . ?
B8 B2 B7 61.6(4) . . ?
C28 B2 Cl2 121.3(5) . . ?
B8 B2 Cl2 124.2(5) . . ?
B7 B2 Cl2 125.7(5) . . ?
C28 B2 B3 58.0(4) . . ?
B8 B2 B3 60.6(4) . . ?
B7 B2 B3 109.1(5) . . ?
Cl2 B2 B3 119.3(5) . . ?
C28 B2 B1 58.3(4) . . ?
B8 B2 B1 108.6(5) . . ?
B7 B2 B1 59.2(4) . . ?
Cl2 B2 B1 121.2(5) . . ?
B3 B2 B1 107.4(5) . . ?
C28 B3 B4 58.1(4) . . ?
C28 B3 B9 103.8(5) . . ?
B4 B3 B9 59.8(4) . . ?
C28 B3 Cl3 120.3(4) . . ?
B4 B3 Cl3 120.7(4) . . ?
B9 B3 Cl3 127.1(5) . . ?
C28 B3 B8 103.7(5) . . ?
B4 B3 B8 108.4(5) . . ?
B9 B3 B8 61.1(4) . . ?
Cl3 B3 B8 125.9(5) . . ?
C28 B3 B2 58.6(4) . . ?
B4 B3 B2 107.4(5) . . ?
B9 B3 B2 107.4(5) . . ?
Cl3 B3 B2 119.6(5) . . ?
B8 B3 B2 58.6(4) . . ?
C28 B4 B3 59.5(4) . . ?
C28 B4 B9 105.4(4) . . ?
B3 B4 B9 60.5(4) . . ?
C28 B4 B10 105.1(5) . . ?
B3 B4 B10 109.3(5) . . ?
B9 B4 B10 60.4(4) . . ?
C28 B4 B5 58.5(4) . . ?
B3 B4 B5 109.2(5) . . ?
B9 B4 B5 108.9(5) . . ?
B10 B4 B5 60.4(4) . . ?
C28 B4 Cl4 122.1(4) . . ?
B3 B4 Cl4 120.4(4) . . ?
B9 B4 Cl4 124.4(4) . . ?
B10 B4 Cl4 123.4(4) . . ?
B5 B4 Cl4 119.3(5) . . ?
C28 B5 B1 60.4(5) . . ?
C28 B5 Cl5 123.4(5) . . ?
B1 B5 Cl5 121.5(5) . . ?
C28 B5 B4 57.7(4) . . ?
B1 B5 B4 108.9(5) . . ?
Cl5 B5 B4 119.7(5) . . ?
C28 B5 B10 103.9(5) . . ?
B1 B5 B10 108.5(5) . . ?
Cl5 B5 B10 122.8(6) . . ?
B4 B5 B10 59.7(4) . . ?
C28 B5 B6 103.9(5) . . ?
B1 B5 B6 58.6(5) . . ?
Cl5 B5 B6 125.2(5) . . ?
B4 B5 B6 107.7(5) . . ?
B10 B5 B6 60.8(5) . . ?
B1 B6 B7 61.3(5) . . ?
B1 B6 B11 109.1(6) . . ?
B7 B6 B11 59.7(4) . . ?
B1 B6 Cl6 121.1(6) . . ?
B7 B6 Cl6 122.2(6) . . ?
B11 B6 Cl6 121.9(5) . . ?
B1 B6 B5 59.2(5) . . ?
B7 B6 B5 107.7(6) . . ?
B11 B6 B5 107.9(5) . . ?
Cl6 B6 B5 121.7(5) . . ?
B1 B6 B10 107.9(5) . . ?
B7 B6 B10 108.2(5) . . ?
B11 B6 B10 60.6(4) . . ?
Cl6 B6 B10 121.3(6) . . ?
B5 B6 B10 59.6(5) . . ?
B6 B7 B11 60.8(5) . . ?
B6 B7 B2 109.1(5) . . ?
B11 B7 B2 107.7(5) . . ?
B6 B7 B1 58.7(5) . . ?
B11 B7 B1 107.9(6) . . ?
B2 B7 B1 62.5(5) . . ?
B6 B7 Cl7 121.7(5) . . ?
B11 B7 Cl7 120.3(5) . . ?
B2 B7 Cl7 121.8(6) . . ?
B1 B7 Cl7 122.9(5) . . ?
B6 B7 B8 109.0(5) . . ?
B11 B7 B8 60.1(4) . . ?
B2 B7 B8 59.2(4) . . ?
B1 B7 B8 109.4(5) . . ?
Cl7 B7 B8 120.0(5) . . ?
B2 B8 B11 106.8(5) . . ?
B2 B8 Cl8 122.3(5) . . ?
B11 B8 Cl8 122.4(4) . . ?
B2 B8 B3 60.8(4) . . ?
B11 B8 B3 107.6(5) . . ?
Cl8 B8 B3 121.3(5) . . ?
B2 B8 B7 59.3(4) . . ?
B11 B8 B7 58.8(4) . . ?
Cl8 B8 B7 123.3(5) . . ?
B3 B8 B7 107.4(5) . . ?
B2 B8 B9 107.1(5) . . ?
B11 B8 B9 60.7(4) . . ?
Cl8 B8 B9 121.7(4) . . ?
B3 B8 B9 58.7(4) . . ?
B7 B8 B9 106.9(5) . . ?
B4 B9 B3 59.7(4) . . ?
B4 B9 B10 60.6(4) . . ?
B3 B9 B10 108.8(5) . . ?
B4 B9 Cl9 123.4(5) . . ?
B3 B9 Cl9 120.3(5) . . ?
B10 B9 Cl9 123.2(5) . . ?
B4 B9 B8 107.7(4) . . ?
B3 B9 B8 60.2(4) . . ?
B10 B9 B8 108.3(5) . . ?
Cl9 B9 B8 119.6(4) . . ?
B4 B9 B11 107.8(5) . . ?
B3 B9 B11 107.2(5) . . ?
B10 B9 B11 60.6(4) . . ?
Cl9 B9 B11 122.1(4) . . ?
B8 B9 B11 58.8(4) . . ?
B9 B10 Cl10 121.9(5) . . ?
B9 B10 B4 59.0(4) . . ?
Cl10 B10 B4 121.8(5) . . ?
B9 B10 B5 107.3(5) . . ?
Cl10 B10 B5 121.6(5) . . ?
B4 B10 B5 59.9(4) . . ?
B9 B10 B11 60.7(4) . . ?
Cl10 B10 B11 123.4(5) . . ?
B4 B10 B11 106.7(5) . . ?
B5 B10 B11 106.4(5) . . ?
B9 B10 B6 107.5(5) . . ?
Cl10 B10 B6 122.7(6) . . ?
B4 B10 B6 106.9(5) . . ?
B5 B10 B6 59.6(4) . . ?
B11 B10 B6 58.6(4) . . ?
B7 B11 B6 59.4(5) . . ?
B7 B11 Cl11 122.9(5) . . ?
B6 B11 Cl11 122.2(5) . . ?
B7 B11 B8 61.1(4) . . ?
B6 B11 B8 108.8(5) . . ?
Cl11 B11 B8 121.2(4) . . ?
B7 B11 B10 108.1(5) . . ?
B6 B11 B10 60.8(5) . . ?
Cl11 B11 B10 120.9(5) . . ?
B8 B11 B10 108.0(5) . . ?
B7 B11 B9 108.5(5) . . ?
B6 B11 B9 107.6(5) . . ?
Cl11 B11 B9 120.8(4) . . ?
B8 B11 B9 60.4(4) . . ?
B10 B11 B9 58.7(4) . . ?
F1 C1 Rh1 173.4(7) . . ?
C7 C2 C3 117.9(5) . . ?
C7 C2 N1 124.2(5) . . ?
C3 C2 N1 117.7(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 P1 124.7(4) . . ?
C2 C3 P1 114.7(4) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C14 120.6(6) . . ?
C4 C5 C14 121.4(6) . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 N1 126.3(5) . . ?
C9 C8 C13 116.2(5) . . ?
N1 C8 C13 117.3(5) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 116.9(5) . . ?
C10 C11 C15 121.4(6) . . ?
C12 C11 C15 121.7(6) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.7(5) . . ?
C12 C13 P2 125.0(4) . . ?
C8 C13 P2 114.2(4) . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C16 111.2(6) . . ?
C18 C17 P1 109.4(4) . . ?
C16 C17 P1 113.3(4) . . ?
C18 C17 H17 107.6 . . ?
C16 C17 H17 107.6 . . ?
P1 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 111.1(7) . . ?
C19 C20 P1 111.2(5) . . ?
C21 C20 P1 110.2(5) . . ?
C19 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
P1 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 111.8(6) . . ?
C22 C23 P2 108.3(4) . . ?
C24 C23 P2 112.9(4) . . ?
C22 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
P2 C23 H23 107.9 . . ?
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 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 111.3(7) . . ?
C27 C26 P2 110.3(5) . . ?
C25 C26 P2 110.0(5) . . ?
C27 C26 H26 108.4 . . ?
C25 C26 H26 108.4 . . ?
P2 C26 H26 108.4 . . ?
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 . . ?
B4 C28 B5 63.8(4) . . ?
B4 C28 B3 62.4(4) . . ?
B5 C28 B3 116.0(5) . . ?
B4 C28 B2 114.8(5) . . ?
B5 C28 B2 115.0(5) . . ?
B3 C28 B2 63.4(4) . . ?
B4 C28 B1 114.5(5) . . ?
B5 C28 B1 61.1(5) . . ?
B3 C28 B1 116.8(5) . . ?
B2 C28 B1 64.3(5) . . ?
B4 C28 H28 119(4) . . ?
B5 C28 H28 114(4) . . ?
B3 C28 H28 121(4) . . ?
B2 C28 H28 118(4) . . ?
B1 C28 H28 113(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.68
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.125
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-difluorobenzene, pentane'
